From d75e872a19d49c5187a96a539a31a66904dc61ea Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 12:53:38 +0800 Subject: [PATCH 01/37] move rt-TDDFT tests into a separate directory --- tests/integrate/506_NO_KP_MD_HSE/README | 2 +- tests/integrate/tools/catch_properties.sh | 77 ++++++++++--------- .../601_NO_KP_TDDFT/INPUT | 0 .../601_NO_KP_TDDFT/KPT | 0 .../601_NO_KP_TDDFT/STRU | 0 .../601_NO_KP_TDDFT/result.ref | 0 .../601_NO_TDDFT/INPUT | 0 .../{integrate => rt-TDDFT}/601_NO_TDDFT/KPT | 0 .../{integrate => rt-TDDFT}/601_NO_TDDFT/STRU | 0 .../601_NO_TDDFT/result.ref | 0 .../601_NO_TDDFT_CH/INPUT | 0 .../601_NO_TDDFT_CH/KPT | 0 .../601_NO_TDDFT_CH/STRU | 0 .../601_NO_TDDFT_CH/result.ref | 0 .../601_NO_TDDFT_CO/INPUT | 0 .../601_NO_TDDFT_CO/KPT | 0 .../601_NO_TDDFT_CO/STRU | 0 .../601_NO_TDDFT_CO/result.ref | 0 .../601_NO_TDDFT_CO/threshold | 0 .../601_NO_TDDFT_CO_occ/INPUT | 0 .../601_NO_TDDFT_CO_occ/KPT | 0 .../601_NO_TDDFT_CO_occ/STRU | 0 .../601_NO_TDDFT_CO_occ/result.ref | 0 .../601_NO_TDDFT_CO_occ/threshold | 0 .../601_NO_TDDFT_DIR/INPUT | 0 .../601_NO_TDDFT_DIR/KPT | 0 .../601_NO_TDDFT_DIR/STRU | 0 .../601_NO_TDDFT_DIR/result.ref | 0 .../601_NO_TDDFT_EDM/INPUT | 0 .../601_NO_TDDFT_EDM/KPT | 0 .../601_NO_TDDFT_EDM/STRU | 0 .../601_NO_TDDFT_EDM/result.ref | 0 .../601_NO_TDDFT_ETRS/INPUT | 0 .../601_NO_TDDFT_ETRS/KPT | 0 .../601_NO_TDDFT_ETRS/STRU | 0 .../601_NO_TDDFT_ETRS/result.ref | 0 .../601_NO_TDDFT_HEAV/INPUT | 0 .../601_NO_TDDFT_HEAV/KPT | 0 .../601_NO_TDDFT_HEAV/STRU | 0 .../601_NO_TDDFT_HEAV/result.ref | 0 .../601_NO_TDDFT_HHG/INPUT | 0 .../601_NO_TDDFT_HHG/KPT | 0 .../601_NO_TDDFT_HHG/STRU | 0 .../601_NO_TDDFT_HHG/result.ref | 0 .../601_NO_TDDFT_O3/INPUT | 0 .../601_NO_TDDFT_O3/KPT | 0 .../601_NO_TDDFT_O3/STRU | 0 .../601_NO_TDDFT_O3/result.ref | 0 .../601_NO_TDDFT_TRAP/INPUT | 0 .../601_NO_TDDFT_TRAP/KPT | 0 .../601_NO_TDDFT_TRAP/STRU | 0 .../601_NO_TDDFT_TRAP/result.ref | 0 .../601_NO_TDDFT_TRI/INPUT | 0 .../601_NO_TDDFT_TRI/KPT | 0 .../601_NO_TDDFT_TRI/STRU | 0 .../601_NO_TDDFT_TRI/result.ref | 0 .../601_NO_TDDFT_Taylor/INPUT | 0 .../601_NO_TDDFT_Taylor/KPT | 0 .../601_NO_TDDFT_Taylor/README | 0 .../601_NO_TDDFT_Taylor/STRU | 0 .../601_NO_TDDFT_Taylor/result.ref | 0 .../601_NO_TDDFT_current/INPUT | 0 .../601_NO_TDDFT_current/KPT | 0 .../601_NO_TDDFT_current/README | 0 .../601_NO_TDDFT_current/STRU | 0 .../601_NO_TDDFT_current/refcurrent_total.dat | 0 .../601_NO_TDDFT_current/result.ref | 0 .../601_NO_TDDFT_restart/INPUT | 0 .../601_NO_TDDFT_restart/KPT | 0 .../601_NO_TDDFT_restart/STRU | 0 .../restart/Restart_md.dat | 0 .../601_NO_TDDFT_restart/restart/STRU_MD_5 | 0 .../restart/WFC_NAO_K1.txt | 0 .../601_NO_TDDFT_restart/restart/kpoints | 0 .../601_NO_TDDFT_restart/result.ref | 0 .../601_NO_TDDFT_vel_H2/INPUT | 0 .../601_NO_TDDFT_vel_H2/KPT | 0 .../601_NO_TDDFT_vel_H2/README | 0 .../601_NO_TDDFT_vel_H2/STRU | 0 .../601_NO_TDDFT_vel_H2/refcurrent_total.dat | 0 .../601_NO_TDDFT_vel_H2/result.ref | 0 .../601_NO_TDDFT_vel_Si/INPUT | 0 .../601_NO_TDDFT_vel_Si/KPT | 0 .../601_NO_TDDFT_vel_Si/README | 0 .../601_NO_TDDFT_vel_Si/STRU | 0 .../601_NO_TDDFT_vel_Si/refcurrent_total.dat | 0 .../601_NO_TDDFT_vel_Si/result.ref | 0 tests/rt-TDDFT/CASES_CPU.txt | 18 +++++ tests/rt-TDDFT/CMakeLists.txt | 16 ++++ tests/rt-TDDFT/README | 4 + 90 files changed, 80 insertions(+), 37 deletions(-) rename tests/{integrate => rt-TDDFT}/601_NO_KP_TDDFT/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_KP_TDDFT/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_KP_TDDFT/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_KP_TDDFT/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_CH/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_CH/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_CH/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_CH/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_CO/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_CO/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_CO/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_CO/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_CO/threshold (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_CO_occ/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_CO_occ/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_CO_occ/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_CO_occ/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_CO_occ/threshold (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_DIR/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_DIR/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_DIR/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_DIR/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_EDM/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_EDM/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_EDM/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_EDM/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_ETRS/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_ETRS/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_ETRS/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_ETRS/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_HEAV/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_HEAV/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_HEAV/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_HEAV/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_HHG/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_HHG/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_HHG/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_HHG/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_O3/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_O3/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_O3/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_O3/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_TRAP/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_TRAP/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_TRAP/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_TRAP/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_TRI/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_TRI/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_TRI/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_TRI/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_Taylor/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_Taylor/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_Taylor/README (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_Taylor/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_Taylor/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_current/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_current/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_current/README (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_current/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_current/refcurrent_total.dat (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_current/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_restart/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_restart/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_restart/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_restart/restart/Restart_md.dat (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_restart/restart/STRU_MD_5 (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_restart/restart/WFC_NAO_K1.txt (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_restart/restart/kpoints (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_restart/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_vel_H2/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_vel_H2/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_vel_H2/README (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_vel_H2/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_vel_H2/refcurrent_total.dat (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_vel_H2/result.ref (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_vel_Si/INPUT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_vel_Si/KPT (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_vel_Si/README (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_vel_Si/STRU (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_vel_Si/refcurrent_total.dat (100%) rename tests/{integrate => rt-TDDFT}/601_NO_TDDFT_vel_Si/result.ref (100%) create mode 100644 tests/rt-TDDFT/CASES_CPU.txt create mode 100644 tests/rt-TDDFT/CMakeLists.txt create mode 100644 tests/rt-TDDFT/README diff --git a/tests/integrate/506_NO_KP_MD_HSE/README b/tests/integrate/506_NO_KP_MD_HSE/README index 07491c835e..959455180f 100644 --- a/tests/integrate/506_NO_KP_MD_HSE/README +++ b/tests/integrate/506_NO_KP_MD_HSE/README @@ -1 +1 @@ -Molecular dynamics using HSE, gamma only +Molecular dynamics using HSE, multi-k points diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh index c74030e025..d298aa2087 100755 --- a/tests/integrate/tools/catch_properties.sh +++ b/tests/integrate/tools/catch_properties.sh @@ -1,5 +1,10 @@ #!/bin/bash +# mohan add 2025-05-03 +# this compare script is used in different integrate tests +COMPARE_SCRIPT="../../integrate/tools/CompareFile.py" + + sum_file(){ line=`grep -vc '^$' $1` inc=1 @@ -142,7 +147,7 @@ fi if ! test -z "$has_cond" && [ $has_cond == 1 ]; then onref=refOnsager.txt oncal=OUT.autotest/Onsager.txt - python3 ../tools/CompareFile.py $onref $oncal 3 -com_type 0 + python3 $COMPARE_SCRIPT $onref $oncal 3 -com_type 0 echo "CompareH_Failed $?" >>$1 rm -f je-je.txt Chebycoef fi @@ -153,7 +158,7 @@ fi if ! test -z "$out_dm1" && [ $out_dm1 == 1 ]; then dm1ref=refdata-DMR-sparse_SPIN0.csr dm1cal=OUT.autotest/data-DMR-sparse_SPIN0.csr - python3 ../tools/CompareFile.py $dm1ref $dm1cal 8 + python3 $COMPARE_SCRIPT $dm1ref $dm1cal 8 echo "CompareDM1_pass $?" >>$1 fi @@ -163,7 +168,7 @@ fi if ! test -z "$out_pot" && [ $out_pot == 1 ]; then pot1ref=refSPIN1_POT.cube pot1cal=OUT.autotest/SPIN1_POT.cube - python3 ../tools/CompareFile.py $pot1ref $pot1cal 3 + python3 $COMPARE_SCRIPT $pot1ref $pot1cal 3 echo "ComparePot1_pass $?" >>$1 fi @@ -173,7 +178,7 @@ fi if ! test -z "$out_pot" && [ $out_pot == 2 ]; then pot1ref=refElecStaticPot.cube pot1cal=OUT.autotest/ElecStaticPot.cube - python3 ../tools/CompareFile.py $pot1ref $pot1cal 8 + python3 $COMPARE_SCRIPT $pot1ref $pot1cal 8 echo "ComparePot_pass $?" >>$1 fi @@ -184,7 +189,7 @@ fi if ! test -z "$out_elf" && [ $out_elf == 1 ]; then elf1ref=refELF.cube elf1cal=OUT.autotest/ELF.cube - python3 ../tools/CompareFile.py $elf1ref $elf1cal 3 + python3 $COMPARE_SCRIPT $elf1ref $elf1cal 3 echo "ComparePot1_pass $?" >>$1 fi @@ -195,7 +200,7 @@ fi if ! test -z "$get_s" && [ $get_s == "get_S" ]; then sref=refSR.csr scal=OUT.autotest/SR.csr - python3 ../tools/CompareFile.py $sref $scal 8 + python3 $COMPARE_SCRIPT $sref $scal 8 echo "CompareS_pass $?" >>$1 fi @@ -206,11 +211,11 @@ fi if ! test -z "$out_pband" && [ $out_pband == 1 ]; then #pbandref=refPBANDS_1 #pbandcal=OUT.autotest/PBANDS_1 - #python3 ../tools/CompareFile.py $pbandref $pbandcal 8 + #python3 $COMPARE_SCRIPT $pbandref $pbandcal 8 #echo "CompareProjBand_pass $?" >>$1 orbref=refOrbital orbcal=OUT.autotest/Orbital - python3 ../tools/CompareFile.py $orbref $orbcal 8 + python3 $COMPARE_SCRIPT $orbref $orbcal 8 echo "CompareOrb_pass $?" >>$1 fi @@ -227,11 +232,11 @@ if ! test -z "$toW90" && [ $toW90 == 1 ]; then eigcal=OUT.autotest/diamond.eig sed -i '1d' $amncal sed -i '1d' $mmncal - python3 ../tools/CompareFile.py $amnref $amncal 1 -abs 8 + python3 $COMPARE_SCRIPT $amnref $amncal 1 -abs 8 echo "CompareAMN_pass $?" >>$1 - python3 ../tools/CompareFile.py $mmnref $mmncal 1 -abs 8 + python3 $COMPARE_SCRIPT $mmnref $mmncal 1 -abs 8 echo "CompareMMN_pass $?" >>$1 - python3 ../tools/CompareFile.py $eigref $eigcal 8 + python3 $COMPARE_SCRIPT $eigref $eigcal 8 echo "CompareEIG_pass $?" >>$1 fi @@ -243,7 +248,7 @@ fi if ! test -z "$has_band" && [ $has_band == 1 ]; then bandref=refBANDS_1.dat bandcal=OUT.autotest/BANDS_1.dat - python3 ../tools/CompareFile.py $bandref $bandcal 8 + python3 $COMPARE_SCRIPT $bandref $bandcal 8 echo "CompareBand_pass $?" >>$1 fi @@ -265,9 +270,9 @@ if ! test -z "$has_hs" && [ $has_hs == 1 ]; then scal=OUT.autotest/data-1-S fi - python3 ../tools/CompareFile.py $href $hcal 6 + python3 $COMPARE_SCRIPT $href $hcal 6 echo "CompareH_pass $?" >>$1 - python3 ../tools/CompareFile.py $sref $scal 8 + python3 $COMPARE_SCRIPT $sref $scal 8 echo "CompareS_pass $?" >>$1 fi @@ -284,9 +289,9 @@ if ! test -z "$has_xc" && [ $has_xc == 1 ]; then fi oeref=vxc_out.ref oecal=OUT.autotest/vxc_out.dat - python3 ../tools/CompareFile.py $xcref $xccal 4 + python3 $COMPARE_SCRIPT $xcref $xccal 4 echo "CompareVXC_pass $?" >>$1 - python3 ../tools/CompareFile.py $oeref $oecal 5 + python3 $COMPARE_SCRIPT $oeref $oecal 5 echo "CompareOrbXC_pass $?" >>$1 fi @@ -296,7 +301,7 @@ fi if ! test -z "$has_xc2" && [ $has_xc2 == 1 ]; then xc2ref=Vxc_R_spin0.ref xc2cal=OUT.autotest/Vxc_R_spin0.csr - python3 ../tools/CompareFile.py $xc2ref $xc2cal 8 + python3 $COMPARE_SCRIPT $xc2ref $xc2cal 8 echo "CompareVXC_R_pass $?" >>$1 fi @@ -306,19 +311,19 @@ fi if ! test -z "$has_eband_separate" && [ $has_eband_separate == 1 ]; then ekref=kinetic_out.ref ekcal=OUT.autotest/kinetic_out.dat - python3 ../tools/CompareFile.py $ekref $ekcal 4 + python3 $COMPARE_SCRIPT $ekref $ekcal 4 echo "CompareOrbKinetic_pass $?" >>$1 vlref=vpp_local_out.ref vlcal=OUT.autotest/vpp_local_out.dat - python3 ../tools/CompareFile.py $vlref $vlcal 4 + python3 $COMPARE_SCRIPT $vlref $vlcal 4 echo "CompareOrbVL_pass $?" >>$1 vnlref=vpp_nonlocal_out.ref vnlcal=OUT.autotest/vpp_nonlocal_out.dat - python3 ../tools/CompareFile.py $vnlref $vnlcal 4 + python3 $COMPARE_SCRIPT $vnlref $vnlcal 4 echo "CompareOrbVNL_pass $?" >>$1 vhref=vhartree_out.ref vhcal=OUT.autotest/vhartree_out.dat - python3 ../tools/CompareFile.py $vhref $vhcal 4 + python3 $COMPARE_SCRIPT $vhref $vhcal 4 echo "CompareOrbVHartree_pass $?" >>$1 fi @@ -327,9 +332,9 @@ fi #----------------------------------- #echo $has_hs2 if ! test -z "$has_hs2" && [ $has_hs2 == 1 ]; then - #python3 ../tools/CompareFile.py data-HR-sparse_SPIN0.csr.ref OUT.autotest/data-HR-sparse_SPIN0.csr 8 + #python3 $COMPARE_SCRIPT data-HR-sparse_SPIN0.csr.ref OUT.autotest/data-HR-sparse_SPIN0.csr 8 #echo "CompareHR_pass $?" >>$1 - python3 ../tools/CompareFile.py data-SR-sparse_SPIN0.csr.ref OUT.autotest/data-SR-sparse_SPIN0.csr 8 + python3 $COMPARE_SCRIPT data-SR-sparse_SPIN0.csr.ref OUT.autotest/data-SR-sparse_SPIN0.csr 8 echo "CompareSR_pass $?" >>$1 fi @@ -338,7 +343,7 @@ fi #----------------------------------- #echo $has_mat_r if ! test -z "$has_mat_r" && [ $has_mat_r == 1 ]; then - python3 ../tools/CompareFile.py data-rR-sparse.csr.ref OUT.autotest/data-rR-sparse.csr 8 + python3 $COMPARE_SCRIPT data-rR-sparse.csr.ref OUT.autotest/data-rR-sparse.csr 8 echo "ComparerR_pass $?" >>$1 fi @@ -347,7 +352,7 @@ fi #----------------------------------- #echo $has_mat_t if ! test -z "$has_mat_t" && [ $has_mat_t == 1 ]; then - python3 ../tools/CompareFile.py data-TR-sparse_SPIN0.csr.ref OUT.autotest/data-TR-sparse_SPIN0.csr 8 + python3 $COMPARE_SCRIPT data-TR-sparse_SPIN0.csr.ref OUT.autotest/data-TR-sparse_SPIN0.csr 8 echo "ComparerTR_pass $?" >>$1 fi @@ -356,11 +361,11 @@ fi #----------------------------------- #echo $has_mat_dh if ! test -z "$has_mat_dh" && [ $has_mat_dh == 1 ]; then - python3 ../tools/CompareFile.py data-dHRx-sparse_SPIN0.csr.ref OUT.autotest/data-dHRx-sparse_SPIN0.csr 8 + python3 $COMPARE_SCRIPT data-dHRx-sparse_SPIN0.csr.ref OUT.autotest/data-dHRx-sparse_SPIN0.csr 8 echo "ComparerdHRx_pass $?" >>$1 - python3 ../tools/CompareFile.py data-dHRy-sparse_SPIN0.csr.ref OUT.autotest/data-dHRy-sparse_SPIN0.csr 8 + python3 $COMPARE_SCRIPT data-dHRy-sparse_SPIN0.csr.ref OUT.autotest/data-dHRy-sparse_SPIN0.csr 8 echo "ComparerdHRy_pass $?" >>$1 - python3 ../tools/CompareFile.py data-dHRz-sparse_SPIN0.csr.ref OUT.autotest/data-dHRz-sparse_SPIN0.csr 8 + python3 $COMPARE_SCRIPT data-dHRz-sparse_SPIN0.csr.ref OUT.autotest/data-dHRz-sparse_SPIN0.csr 8 echo "ComparerdHRz_pass $?" >>$1 fi @@ -370,9 +375,9 @@ fi #--------------------------------------- if ! test -z "$has_scan" && [ $has_scan == "scan" ] && \ ! test -z "$out_chg" && [ $out_chg == 1 ]; then - python3 ../tools/CompareFile.py SPIN1_CHG.cube.ref OUT.autotest/SPIN1_CHG.cube 8 + python3 $COMPARE_SCRIPT SPIN1_CHG.cube.ref OUT.autotest/SPIN1_CHG.cube 8 echo "SPIN1_CHG.cube_pass $?" >>$1 - python3 ../tools/CompareFile.py SPIN1_TAU.cube.ref OUT.autotest/SPIN1_TAU.cube 8 + python3 $COMPARE_SCRIPT SPIN1_TAU.cube.ref OUT.autotest/SPIN1_TAU.cube 8 echo "SPIN1_TAU.cube_pass $?" >>$1 fi @@ -382,7 +387,7 @@ fi #--------------------------------------- if ! test -z "$has_ldos" && [ $has_ldos == 1 ]; then stm_bias=$(get_input_key_value "stm_bias" "OUT.autotest/INPUT") - python3 ../tools/CompareFile.py LDOS.cube.ref OUT.autotest/LDOS_"$stm_bias"eV.cube 8 + python3 $COMPARE_SCRIPT LDOS.cube.ref OUT.autotest/LDOS_"$stm_bias"eV.cube 8 echo "LDOS.cube_pass $?" >> $1 fi @@ -465,7 +470,7 @@ if ! test -z "$has_lowf" && [ $has_lowf == 1 ]; then wfc_ref="$wfc_name"_mod.txt.ref fi - python3 ../tools/CompareFile.py $wfc_cal $wfc_ref 8 -abs 1 + python3 $COMPARE_SCRIPT $wfc_cal $wfc_ref 8 -abs 1 echo "Compare_wfc_lcao_pass $?" >>$1 fi @@ -479,7 +484,7 @@ if ! test -z "$out_dm" && [ $out_dm == 1 ]; then echo "Can't find DM files" exit 1 else - python3 ../tools/CompareFile.py $dmref $dmfile 5 + python3 $COMPARE_SCRIPT $dmref $dmfile 5 echo "DM_different $?" >>$1 fi fi @@ -488,7 +493,7 @@ fi # mulliken charge #-------------------------------------------- if ! test -z "$out_mul" && [ $out_mul == 1 ]; then - python3 ../tools/CompareFile.py mulliken.txt.ref OUT.autotest/mulliken.txt 3 + python3 $COMPARE_SCRIPT mulliken.txt.ref OUT.autotest/mulliken.txt 3 echo "Compare_mulliken_pass $?" >>$1 fi @@ -550,7 +555,7 @@ if ! test -z "$run_rpa" && [ $run_rpa == 1 ]; then echo "Etot_without_rpa $Etot_without_rpa" >> $1 onref=refcoulomb_mat_0.txt oncal=coulomb_mat_0.txt - python3 ../tools/CompareFile.py $onref $oncal 8 + python3 $COMPARE_SCRIPT $onref $oncal 8 fi #-------------------------------------------- @@ -577,7 +582,7 @@ fi if ! test -z "$out_current" && [ $out_current ]; then current1ref=refcurrent_total.dat current1cal=OUT.autotest/current_total.dat - python3 ../tools/CompareFile.py $current1ref $current1cal 10 + python3 $COMPARE_SCRIPT $current1ref $current1cal 10 echo "CompareCurrent_pass $?" >>$1 fi diff --git a/tests/integrate/601_NO_KP_TDDFT/INPUT b/tests/rt-TDDFT/601_NO_KP_TDDFT/INPUT similarity index 100% rename from tests/integrate/601_NO_KP_TDDFT/INPUT rename to tests/rt-TDDFT/601_NO_KP_TDDFT/INPUT diff --git a/tests/integrate/601_NO_KP_TDDFT/KPT b/tests/rt-TDDFT/601_NO_KP_TDDFT/KPT similarity index 100% rename from tests/integrate/601_NO_KP_TDDFT/KPT rename to tests/rt-TDDFT/601_NO_KP_TDDFT/KPT diff --git a/tests/integrate/601_NO_KP_TDDFT/STRU b/tests/rt-TDDFT/601_NO_KP_TDDFT/STRU similarity index 100% rename from tests/integrate/601_NO_KP_TDDFT/STRU rename to tests/rt-TDDFT/601_NO_KP_TDDFT/STRU diff --git a/tests/integrate/601_NO_KP_TDDFT/result.ref b/tests/rt-TDDFT/601_NO_KP_TDDFT/result.ref similarity index 100% rename from tests/integrate/601_NO_KP_TDDFT/result.ref rename to tests/rt-TDDFT/601_NO_KP_TDDFT/result.ref diff --git a/tests/integrate/601_NO_TDDFT/INPUT b/tests/rt-TDDFT/601_NO_TDDFT/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT/INPUT diff --git a/tests/integrate/601_NO_TDDFT/KPT b/tests/rt-TDDFT/601_NO_TDDFT/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT/KPT rename to tests/rt-TDDFT/601_NO_TDDFT/KPT diff --git a/tests/integrate/601_NO_TDDFT/STRU b/tests/rt-TDDFT/601_NO_TDDFT/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT/STRU rename to tests/rt-TDDFT/601_NO_TDDFT/STRU diff --git a/tests/integrate/601_NO_TDDFT/result.ref b/tests/rt-TDDFT/601_NO_TDDFT/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT/result.ref diff --git a/tests/integrate/601_NO_TDDFT_CH/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_CH/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_CH/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_CH/INPUT diff --git a/tests/integrate/601_NO_TDDFT_CH/KPT b/tests/rt-TDDFT/601_NO_TDDFT_CH/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_CH/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_CH/KPT diff --git a/tests/integrate/601_NO_TDDFT_CH/STRU b/tests/rt-TDDFT/601_NO_TDDFT_CH/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_CH/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_CH/STRU diff --git a/tests/integrate/601_NO_TDDFT_CH/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_CH/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_CH/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_CH/result.ref diff --git a/tests/integrate/601_NO_TDDFT_CO/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_CO/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_CO/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_CO/INPUT diff --git a/tests/integrate/601_NO_TDDFT_CO/KPT b/tests/rt-TDDFT/601_NO_TDDFT_CO/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_CO/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_CO/KPT diff --git a/tests/integrate/601_NO_TDDFT_CO/STRU b/tests/rt-TDDFT/601_NO_TDDFT_CO/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_CO/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_CO/STRU diff --git a/tests/integrate/601_NO_TDDFT_CO/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_CO/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_CO/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_CO/result.ref diff --git a/tests/integrate/601_NO_TDDFT_CO/threshold b/tests/rt-TDDFT/601_NO_TDDFT_CO/threshold similarity index 100% rename from tests/integrate/601_NO_TDDFT_CO/threshold rename to tests/rt-TDDFT/601_NO_TDDFT_CO/threshold diff --git a/tests/integrate/601_NO_TDDFT_CO_occ/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_CO_occ/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_CO_occ/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_CO_occ/INPUT diff --git a/tests/integrate/601_NO_TDDFT_CO_occ/KPT b/tests/rt-TDDFT/601_NO_TDDFT_CO_occ/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_CO_occ/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_CO_occ/KPT diff --git a/tests/integrate/601_NO_TDDFT_CO_occ/STRU b/tests/rt-TDDFT/601_NO_TDDFT_CO_occ/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_CO_occ/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_CO_occ/STRU diff --git a/tests/integrate/601_NO_TDDFT_CO_occ/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_CO_occ/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_CO_occ/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_CO_occ/result.ref diff --git a/tests/integrate/601_NO_TDDFT_CO_occ/threshold b/tests/rt-TDDFT/601_NO_TDDFT_CO_occ/threshold similarity index 100% rename from tests/integrate/601_NO_TDDFT_CO_occ/threshold rename to tests/rt-TDDFT/601_NO_TDDFT_CO_occ/threshold diff --git a/tests/integrate/601_NO_TDDFT_DIR/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_DIR/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_DIR/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_DIR/INPUT diff --git a/tests/integrate/601_NO_TDDFT_DIR/KPT b/tests/rt-TDDFT/601_NO_TDDFT_DIR/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_DIR/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_DIR/KPT diff --git a/tests/integrate/601_NO_TDDFT_DIR/STRU b/tests/rt-TDDFT/601_NO_TDDFT_DIR/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_DIR/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_DIR/STRU diff --git a/tests/integrate/601_NO_TDDFT_DIR/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_DIR/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_DIR/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_DIR/result.ref diff --git a/tests/integrate/601_NO_TDDFT_EDM/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_EDM/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_EDM/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_EDM/INPUT diff --git a/tests/integrate/601_NO_TDDFT_EDM/KPT b/tests/rt-TDDFT/601_NO_TDDFT_EDM/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_EDM/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_EDM/KPT diff --git a/tests/integrate/601_NO_TDDFT_EDM/STRU b/tests/rt-TDDFT/601_NO_TDDFT_EDM/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_EDM/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_EDM/STRU diff --git a/tests/integrate/601_NO_TDDFT_EDM/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_EDM/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_EDM/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_EDM/result.ref diff --git a/tests/integrate/601_NO_TDDFT_ETRS/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_ETRS/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_ETRS/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_ETRS/INPUT diff --git a/tests/integrate/601_NO_TDDFT_ETRS/KPT b/tests/rt-TDDFT/601_NO_TDDFT_ETRS/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_ETRS/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_ETRS/KPT diff --git a/tests/integrate/601_NO_TDDFT_ETRS/STRU b/tests/rt-TDDFT/601_NO_TDDFT_ETRS/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_ETRS/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_ETRS/STRU diff --git a/tests/integrate/601_NO_TDDFT_ETRS/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_ETRS/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_ETRS/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_ETRS/result.ref diff --git a/tests/integrate/601_NO_TDDFT_HEAV/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_HEAV/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_HEAV/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_HEAV/INPUT diff --git a/tests/integrate/601_NO_TDDFT_HEAV/KPT b/tests/rt-TDDFT/601_NO_TDDFT_HEAV/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_HEAV/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_HEAV/KPT diff --git a/tests/integrate/601_NO_TDDFT_HEAV/STRU b/tests/rt-TDDFT/601_NO_TDDFT_HEAV/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_HEAV/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_HEAV/STRU diff --git a/tests/integrate/601_NO_TDDFT_HEAV/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_HEAV/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_HEAV/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_HEAV/result.ref diff --git a/tests/integrate/601_NO_TDDFT_HHG/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_HHG/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_HHG/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_HHG/INPUT diff --git a/tests/integrate/601_NO_TDDFT_HHG/KPT b/tests/rt-TDDFT/601_NO_TDDFT_HHG/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_HHG/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_HHG/KPT diff --git a/tests/integrate/601_NO_TDDFT_HHG/STRU b/tests/rt-TDDFT/601_NO_TDDFT_HHG/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_HHG/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_HHG/STRU diff --git a/tests/integrate/601_NO_TDDFT_HHG/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_HHG/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_HHG/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_HHG/result.ref diff --git a/tests/integrate/601_NO_TDDFT_O3/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_O3/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_O3/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_O3/INPUT diff --git a/tests/integrate/601_NO_TDDFT_O3/KPT b/tests/rt-TDDFT/601_NO_TDDFT_O3/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_O3/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_O3/KPT diff --git a/tests/integrate/601_NO_TDDFT_O3/STRU b/tests/rt-TDDFT/601_NO_TDDFT_O3/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_O3/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_O3/STRU diff --git a/tests/integrate/601_NO_TDDFT_O3/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_O3/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_O3/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_O3/result.ref diff --git a/tests/integrate/601_NO_TDDFT_TRAP/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_TRAP/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_TRAP/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_TRAP/INPUT diff --git a/tests/integrate/601_NO_TDDFT_TRAP/KPT b/tests/rt-TDDFT/601_NO_TDDFT_TRAP/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_TRAP/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_TRAP/KPT diff --git a/tests/integrate/601_NO_TDDFT_TRAP/STRU b/tests/rt-TDDFT/601_NO_TDDFT_TRAP/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_TRAP/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_TRAP/STRU diff --git a/tests/integrate/601_NO_TDDFT_TRAP/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_TRAP/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_TRAP/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_TRAP/result.ref diff --git a/tests/integrate/601_NO_TDDFT_TRI/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_TRI/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_TRI/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_TRI/INPUT diff --git a/tests/integrate/601_NO_TDDFT_TRI/KPT b/tests/rt-TDDFT/601_NO_TDDFT_TRI/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_TRI/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_TRI/KPT diff --git a/tests/integrate/601_NO_TDDFT_TRI/STRU b/tests/rt-TDDFT/601_NO_TDDFT_TRI/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_TRI/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_TRI/STRU diff --git a/tests/integrate/601_NO_TDDFT_TRI/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_TRI/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_TRI/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_TRI/result.ref diff --git a/tests/integrate/601_NO_TDDFT_Taylor/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_Taylor/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_Taylor/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_Taylor/INPUT diff --git a/tests/integrate/601_NO_TDDFT_Taylor/KPT b/tests/rt-TDDFT/601_NO_TDDFT_Taylor/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_Taylor/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_Taylor/KPT diff --git a/tests/integrate/601_NO_TDDFT_Taylor/README b/tests/rt-TDDFT/601_NO_TDDFT_Taylor/README similarity index 100% rename from tests/integrate/601_NO_TDDFT_Taylor/README rename to tests/rt-TDDFT/601_NO_TDDFT_Taylor/README diff --git a/tests/integrate/601_NO_TDDFT_Taylor/STRU b/tests/rt-TDDFT/601_NO_TDDFT_Taylor/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_Taylor/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_Taylor/STRU diff --git a/tests/integrate/601_NO_TDDFT_Taylor/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_Taylor/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_Taylor/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_Taylor/result.ref diff --git a/tests/integrate/601_NO_TDDFT_current/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_current/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_current/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_current/INPUT diff --git a/tests/integrate/601_NO_TDDFT_current/KPT b/tests/rt-TDDFT/601_NO_TDDFT_current/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_current/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_current/KPT diff --git a/tests/integrate/601_NO_TDDFT_current/README b/tests/rt-TDDFT/601_NO_TDDFT_current/README similarity index 100% rename from tests/integrate/601_NO_TDDFT_current/README rename to tests/rt-TDDFT/601_NO_TDDFT_current/README diff --git a/tests/integrate/601_NO_TDDFT_current/STRU b/tests/rt-TDDFT/601_NO_TDDFT_current/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_current/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_current/STRU diff --git a/tests/integrate/601_NO_TDDFT_current/refcurrent_total.dat b/tests/rt-TDDFT/601_NO_TDDFT_current/refcurrent_total.dat similarity index 100% rename from tests/integrate/601_NO_TDDFT_current/refcurrent_total.dat rename to tests/rt-TDDFT/601_NO_TDDFT_current/refcurrent_total.dat diff --git a/tests/integrate/601_NO_TDDFT_current/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_current/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_current/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_current/result.ref diff --git a/tests/integrate/601_NO_TDDFT_restart/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_restart/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_restart/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_restart/INPUT diff --git a/tests/integrate/601_NO_TDDFT_restart/KPT b/tests/rt-TDDFT/601_NO_TDDFT_restart/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_restart/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_restart/KPT diff --git a/tests/integrate/601_NO_TDDFT_restart/STRU b/tests/rt-TDDFT/601_NO_TDDFT_restart/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_restart/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_restart/STRU diff --git a/tests/integrate/601_NO_TDDFT_restart/restart/Restart_md.dat b/tests/rt-TDDFT/601_NO_TDDFT_restart/restart/Restart_md.dat similarity index 100% rename from tests/integrate/601_NO_TDDFT_restart/restart/Restart_md.dat rename to tests/rt-TDDFT/601_NO_TDDFT_restart/restart/Restart_md.dat diff --git a/tests/integrate/601_NO_TDDFT_restart/restart/STRU_MD_5 b/tests/rt-TDDFT/601_NO_TDDFT_restart/restart/STRU_MD_5 similarity index 100% rename from tests/integrate/601_NO_TDDFT_restart/restart/STRU_MD_5 rename to tests/rt-TDDFT/601_NO_TDDFT_restart/restart/STRU_MD_5 diff --git a/tests/integrate/601_NO_TDDFT_restart/restart/WFC_NAO_K1.txt b/tests/rt-TDDFT/601_NO_TDDFT_restart/restart/WFC_NAO_K1.txt similarity index 100% rename from tests/integrate/601_NO_TDDFT_restart/restart/WFC_NAO_K1.txt rename to tests/rt-TDDFT/601_NO_TDDFT_restart/restart/WFC_NAO_K1.txt diff --git a/tests/integrate/601_NO_TDDFT_restart/restart/kpoints b/tests/rt-TDDFT/601_NO_TDDFT_restart/restart/kpoints similarity index 100% rename from tests/integrate/601_NO_TDDFT_restart/restart/kpoints rename to tests/rt-TDDFT/601_NO_TDDFT_restart/restart/kpoints diff --git a/tests/integrate/601_NO_TDDFT_restart/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_restart/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_restart/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_restart/result.ref diff --git a/tests/integrate/601_NO_TDDFT_vel_H2/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_vel_H2/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_vel_H2/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_vel_H2/INPUT diff --git a/tests/integrate/601_NO_TDDFT_vel_H2/KPT b/tests/rt-TDDFT/601_NO_TDDFT_vel_H2/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_vel_H2/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_vel_H2/KPT diff --git a/tests/integrate/601_NO_TDDFT_vel_H2/README b/tests/rt-TDDFT/601_NO_TDDFT_vel_H2/README similarity index 100% rename from tests/integrate/601_NO_TDDFT_vel_H2/README rename to tests/rt-TDDFT/601_NO_TDDFT_vel_H2/README diff --git a/tests/integrate/601_NO_TDDFT_vel_H2/STRU b/tests/rt-TDDFT/601_NO_TDDFT_vel_H2/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_vel_H2/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_vel_H2/STRU diff --git a/tests/integrate/601_NO_TDDFT_vel_H2/refcurrent_total.dat b/tests/rt-TDDFT/601_NO_TDDFT_vel_H2/refcurrent_total.dat similarity index 100% rename from tests/integrate/601_NO_TDDFT_vel_H2/refcurrent_total.dat rename to tests/rt-TDDFT/601_NO_TDDFT_vel_H2/refcurrent_total.dat diff --git a/tests/integrate/601_NO_TDDFT_vel_H2/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_vel_H2/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_vel_H2/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_vel_H2/result.ref diff --git a/tests/integrate/601_NO_TDDFT_vel_Si/INPUT b/tests/rt-TDDFT/601_NO_TDDFT_vel_Si/INPUT similarity index 100% rename from tests/integrate/601_NO_TDDFT_vel_Si/INPUT rename to tests/rt-TDDFT/601_NO_TDDFT_vel_Si/INPUT diff --git a/tests/integrate/601_NO_TDDFT_vel_Si/KPT b/tests/rt-TDDFT/601_NO_TDDFT_vel_Si/KPT similarity index 100% rename from tests/integrate/601_NO_TDDFT_vel_Si/KPT rename to tests/rt-TDDFT/601_NO_TDDFT_vel_Si/KPT diff --git a/tests/integrate/601_NO_TDDFT_vel_Si/README b/tests/rt-TDDFT/601_NO_TDDFT_vel_Si/README similarity index 100% rename from tests/integrate/601_NO_TDDFT_vel_Si/README rename to tests/rt-TDDFT/601_NO_TDDFT_vel_Si/README diff --git a/tests/integrate/601_NO_TDDFT_vel_Si/STRU b/tests/rt-TDDFT/601_NO_TDDFT_vel_Si/STRU similarity index 100% rename from tests/integrate/601_NO_TDDFT_vel_Si/STRU rename to tests/rt-TDDFT/601_NO_TDDFT_vel_Si/STRU diff --git a/tests/integrate/601_NO_TDDFT_vel_Si/refcurrent_total.dat b/tests/rt-TDDFT/601_NO_TDDFT_vel_Si/refcurrent_total.dat similarity index 100% rename from tests/integrate/601_NO_TDDFT_vel_Si/refcurrent_total.dat rename to tests/rt-TDDFT/601_NO_TDDFT_vel_Si/refcurrent_total.dat diff --git a/tests/integrate/601_NO_TDDFT_vel_Si/result.ref b/tests/rt-TDDFT/601_NO_TDDFT_vel_Si/result.ref similarity index 100% rename from tests/integrate/601_NO_TDDFT_vel_Si/result.ref rename to tests/rt-TDDFT/601_NO_TDDFT_vel_Si/result.ref diff --git a/tests/rt-TDDFT/CASES_CPU.txt b/tests/rt-TDDFT/CASES_CPU.txt new file mode 100644 index 0000000000..c9297617c0 --- /dev/null +++ b/tests/rt-TDDFT/CASES_CPU.txt @@ -0,0 +1,18 @@ +601_NO_KP_TDDFT +601_NO_TDDFT +601_NO_TDDFT_CH +601_NO_TDDFT_CO +601_NO_TDDFT_CO_occ +601_NO_TDDFT_current +601_NO_TDDFT_DIR +601_NO_TDDFT_EDM +601_NO_TDDFT_ETRS +601_NO_TDDFT_HEAV +601_NO_TDDFT_HHG +601_NO_TDDFT_O3 +601_NO_TDDFT_restart +601_NO_TDDFT_Taylor +601_NO_TDDFT_TRAP +601_NO_TDDFT_TRI +601_NO_TDDFT_vel_H2 +601_NO_TDDFT_vel_Si diff --git a/tests/rt-TDDFT/CMakeLists.txt b/tests/rt-TDDFT/CMakeLists.txt new file mode 100644 index 0000000000..eb8daa7077 --- /dev/null +++ b/tests/rt-TDDFT/CMakeLists.txt @@ -0,0 +1,16 @@ +enable_testing() + +find_program(BASH bash) +if(ENABLE_ASAN) + add_test( + NAME rt-TDDFT_test_with_asan + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/rt-TDDFT + ) +else() + add_test( + NAME rt-TDDFT_test + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/rt-TDDFT + ) +endif() diff --git a/tests/rt-TDDFT/README b/tests/rt-TDDFT/README new file mode 100644 index 0000000000..ec55822414 --- /dev/null +++ b/tests/rt-TDDFT/README @@ -0,0 +1,4 @@ +In order to run these tests, you need to read ../integrate/Autotest.sh +and set abacus directory in the file. +To start running these rt-TDDFT (in LCAO basis) you just need to type: +../Autotst.sh From c0c8877c456d3eb71f77094359bfd7aa47be4878 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 13:08:02 +0800 Subject: [PATCH 02/37] reorganize the integrate tests --- tests/{integrate => 01_pw}/101_PW_15/INPUT | 0 .../100_NO_GO_deepks_UT => 01_pw/101_PW_15}/KPT | 0 tests/{integrate => 01_pw}/101_PW_15/LDOS.cube.ref | 0 tests/{integrate => 01_pw}/101_PW_15/README | 0 tests/{integrate => 01_pw}/101_PW_15/STRU | 0 tests/{integrate => 01_pw}/101_PW_15/result.ref | 0 tests/{integrate => 01_pw}/101_PW_15_LDA/INPUT | 0 .../101_PW_ORB_deepks_d => 01_pw/101_PW_15_LDA}/KPT | 0 tests/{integrate => 01_pw}/101_PW_15_LDA/README | 0 tests/{integrate => 01_pw}/101_PW_15_LDA/STRU | 0 tests/{integrate => 01_pw}/101_PW_15_LDA/result.ref | 0 tests/{integrate => 01_pw}/101_PW_15_LibxcLDA/INPUT | 0 .../101_PW_15_LibxcLDA}/KPT | 0 .../{integrate => 01_pw}/101_PW_15_LibxcLDA/README | 0 tests/{integrate => 01_pw}/101_PW_15_LibxcLDA/STRU | 0 .../101_PW_15_LibxcLDA/result.ref | 0 tests/{integrate => 01_pw}/101_PW_15_f/INPUT | 0 tests/{integrate => 01_pw}/101_PW_15_f/KPT | 0 tests/{integrate => 01_pw}/101_PW_15_f/README | 0 tests/{integrate => 01_pw}/101_PW_15_f/STRU | 0 .../101_PW_15_f/autotest-CHARGE-DENSITY.restart | Bin .../101_PW_15_f/autotest-TAU-DENSITY.restart | Bin tests/{integrate => 01_pw}/101_PW_15_f/result.ref | 0 tests/{integrate => 01_pw}/101_PW_15_lowz/INPUT | 0 .../101_PW_15_lowz}/KPT | 0 tests/{integrate => 01_pw}/101_PW_15_lowz/README | 0 tests/{integrate => 01_pw}/101_PW_15_lowz/STRU | 0 .../{integrate => 01_pw}/101_PW_15_lowz/result.ref | 0 tests/{integrate => 01_pw}/101_PW_BLPS/INPUT | 0 tests/{integrate => 01_pw}/101_PW_BLPS/KPT | 0 tests/{integrate => 01_pw}/101_PW_BLPS/README | 0 tests/{integrate => 01_pw}/101_PW_BLPS/STRU | 0 tests/{integrate => 01_pw}/101_PW_BLPS/result.ref | 0 tests/{integrate => 01_pw}/101_PW_Coulomb/INPUT | 0 .../101_PW_Coulomb}/KPT | 0 tests/{integrate => 01_pw}/101_PW_Coulomb/README | 0 tests/{integrate => 01_pw}/101_PW_Coulomb/STRU | 0 .../{integrate => 01_pw}/101_PW_Coulomb/result.ref | 0 .../{integrate => 01_pw}/101_PW_GTH_CF_CS_Si/INPUT | 0 tests/{integrate => 01_pw}/101_PW_GTH_CF_CS_Si/KPT | 0 .../{integrate => 01_pw}/101_PW_GTH_CF_CS_Si/README | 0 tests/{integrate => 01_pw}/101_PW_GTH_CF_CS_Si/STRU | 0 .../101_PW_GTH_CF_CS_Si/result.ref | 0 tests/{integrate => 01_pw}/101_PW_LPS6/INPUT | 0 .../102_NO_GO_deepks_nscf => 01_pw/101_PW_LPS6}/KPT | 0 tests/{integrate => 01_pw}/101_PW_LPS6/README | 0 tests/{integrate => 01_pw}/101_PW_LPS6/STRU | 0 tests/{integrate => 01_pw}/101_PW_LPS6/result.ref | 0 tests/{integrate => 01_pw}/101_PW_LPS8/INPUT | 0 tests/{integrate => 01_pw}/101_PW_LPS8/KPT | 0 tests/{integrate => 01_pw}/101_PW_LPS8/README | 0 tests/{integrate => 01_pw}/101_PW_LPS8/STRU | 0 tests/{integrate => 01_pw}/101_PW_LPS8/result.ref | 0 tests/{integrate => 01_pw}/101_PW_UPF100_Al/INPUT | 0 tests/{integrate => 01_pw}/101_PW_UPF100_Al/KPT | 0 tests/{integrate => 01_pw}/101_PW_UPF100_Al/README | 0 tests/{integrate => 01_pw}/101_PW_UPF100_Al/STRU | 0 .../101_PW_UPF100_Al/result.ref | 0 .../101_PW_UPF100_RAPPE_Fe/INPUT | 0 .../{integrate => 01_pw}/101_PW_UPF100_RAPPE_Fe/KPT | 0 .../101_PW_UPF100_RAPPE_Fe/README | 0 .../101_PW_UPF100_RAPPE_Fe/STRU | 0 .../101_PW_UPF100_RAPPE_Fe/result.ref | 0 .../101_PW_UPF100_USPP_Fe/INPUT | 0 .../{integrate => 01_pw}/101_PW_UPF100_USPP_Fe/KPT | 0 .../101_PW_UPF100_USPP_Fe/README | 0 .../{integrate => 01_pw}/101_PW_UPF100_USPP_Fe/STRU | 0 .../101_PW_UPF100_USPP_Fe/result.ref | 0 tests/{integrate => 01_pw}/101_PW_UPF201/INPUT | 0 tests/{integrate => 01_pw}/101_PW_UPF201/KPT | 0 tests/{integrate => 01_pw}/101_PW_UPF201/README | 0 tests/{integrate => 01_pw}/101_PW_UPF201/STRU | 0 tests/{integrate => 01_pw}/101_PW_UPF201/result.ref | 0 tests/{integrate => 01_pw}/101_PW_UPF201_Al/INPUT | 0 tests/{integrate => 01_pw}/101_PW_UPF201_Al/KPT | 0 tests/{integrate => 01_pw}/101_PW_UPF201_Al/README | 0 tests/{integrate => 01_pw}/101_PW_UPF201_Al/STRU | 0 .../101_PW_UPF201_Al/result.ref | 0 tests/{integrate => 01_pw}/101_PW_UPF201_BLPS/INPUT | 0 tests/{integrate => 01_pw}/101_PW_UPF201_BLPS/KPT | 0 .../{integrate => 01_pw}/101_PW_UPF201_BLPS/README | 0 tests/{integrate => 01_pw}/101_PW_UPF201_BLPS/STRU | 0 .../101_PW_UPF201_BLPS/result.ref | 0 tests/{integrate => 01_pw}/101_PW_UPF201_Eu/INPUT | 0 .../101_PW_UPF201_Eu}/KPT | 0 tests/{integrate => 01_pw}/101_PW_UPF201_Eu/README | 0 tests/{integrate => 01_pw}/101_PW_UPF201_Eu/STRU | 0 .../101_PW_UPF201_Eu/result.ref | 0 .../{integrate => 01_pw}/101_PW_UPF201_UPF100/INPUT | 0 tests/{integrate => 01_pw}/101_PW_UPF201_UPF100/KPT | 0 .../101_PW_UPF201_UPF100/README | 0 .../{integrate => 01_pw}/101_PW_UPF201_UPF100/STRU | 0 .../101_PW_UPF201_UPF100/result.ref | 0 .../101_PW_UPF201_USPP_Fe/INPUT | 0 .../{integrate => 01_pw}/101_PW_UPF201_USPP_Fe/KPT | 0 .../101_PW_UPF201_USPP_Fe/README | 0 .../{integrate => 01_pw}/101_PW_UPF201_USPP_Fe/STRU | 0 .../101_PW_UPF201_USPP_Fe/result.ref | 0 .../101_PW_UPF201_USPP_NCPP/INPUT | 0 .../101_PW_UPF201_USPP_NCPP/KPT | 0 .../101_PW_UPF201_USPP_NCPP/README | 0 .../101_PW_UPF201_USPP_NCPP/STRU | 0 .../101_PW_UPF201_USPP_NCPP/result.ref | 0 .../101_PW_UPF201_USPP_NaCl/INPUT | 0 .../101_PW_UPF201_USPP_NaCl/KPT | 0 .../101_PW_UPF201_USPP_NaCl/README | 0 .../101_PW_UPF201_USPP_NaCl/STRU | 0 .../101_PW_UPF201_USPP_NaCl/result.ref | 0 tests/{integrate => 01_pw}/101_PW_VWR/INPUT | 0 tests/{integrate => 01_pw}/101_PW_VWR/KPT | 0 tests/{integrate => 01_pw}/101_PW_VWR/README | 0 tests/{integrate => 01_pw}/101_PW_VWR/STRU | 0 tests/{integrate => 01_pw}/101_PW_VWR/result.ref | 0 tests/{integrate => 01_pw}/101_PW_VWR/run.sh | 0 tests/{integrate => 01_pw}/102_PW_BPCG/INPUT | 0 tests/{integrate => 01_pw}/102_PW_BPCG/KPT | 0 tests/{integrate => 01_pw}/102_PW_BPCG/README | 0 tests/{integrate => 01_pw}/102_PW_BPCG/STRU | 0 tests/{integrate => 01_pw}/102_PW_BPCG/result.ref | 0 tests/{integrate => 01_pw}/102_PW_BPCG_BP/INPUT | 0 tests/{integrate => 01_pw}/102_PW_BPCG_BP/KPT | 0 tests/{integrate => 01_pw}/102_PW_BPCG_BP/README | 0 tests/{integrate => 01_pw}/102_PW_BPCG_BP/STRU | 0 .../{integrate => 01_pw}/102_PW_BPCG_BP/result.ref | 0 tests/{integrate => 01_pw}/102_PW_BPCG_GPU/INPUT | 0 tests/{integrate => 01_pw}/102_PW_BPCG_GPU/KPT | 0 tests/{integrate => 01_pw}/102_PW_BPCG_GPU/README | 0 tests/{integrate => 01_pw}/102_PW_BPCG_GPU/STRU | 0 .../{integrate => 01_pw}/102_PW_BPCG_GPU/result.ref | 0 .../{integrate => 01_pw}/102_PW_BPCG_GPU/threshold | 0 tests/{integrate => 01_pw}/102_PW_CG/INPUT | 0 .../102_NO_GO_deepks_scf => 01_pw/102_PW_CG}/KPT | 0 tests/{integrate => 01_pw}/102_PW_CG/README | 0 tests/{integrate => 01_pw}/102_PW_CG/STRU | 0 tests/{integrate => 01_pw}/102_PW_CG/result.ref | 0 tests/{integrate => 01_pw}/102_PW_CG_GPU/INPUT | 0 tests/{integrate => 01_pw}/102_PW_CG_GPU/KPT | 0 tests/{integrate => 01_pw}/102_PW_CG_GPU/README | 0 tests/{integrate => 01_pw}/102_PW_CG_GPU/STRU | 0 tests/{integrate => 01_pw}/102_PW_CG_GPU/result.ref | 0 tests/{integrate => 01_pw}/102_PW_CG_GPU/threshold | 0 tests/{integrate => 01_pw}/102_PW_DA_davidson/INPUT | 0 .../102_PW_DA_davidson}/KPT | 0 .../{integrate => 01_pw}/102_PW_DA_davidson/README | 0 tests/{integrate => 01_pw}/102_PW_DA_davidson/STRU | 0 .../102_PW_DA_davidson/result.ref | 0 .../102_PW_DA_davidson_GPU/INPUT | 0 .../{integrate => 01_pw}/102_PW_DA_davidson_GPU/KPT | 0 .../102_PW_DA_davidson_GPU/README | 0 .../102_PW_DA_davidson_GPU/STRU | 0 .../102_PW_DA_davidson_GPU/result.ref | 0 .../102_PW_DA_davidson_GPU/threshold | 0 .../102_PW_DS_davsubspace/INPUT | 0 .../102_PW_DS_davsubspace}/KPT | 0 .../102_PW_DS_davsubspace/README | 0 .../{integrate => 01_pw}/102_PW_DS_davsubspace/STRU | 0 .../102_PW_DS_davsubspace/result.ref | 0 .../102_PW_DS_davsubspace_sca/INPUT | 0 .../102_PW_DS_davsubspace_sca}/KPT | 0 .../102_PW_DS_davsubspace_sca/README | 0 .../102_PW_DS_davsubspace_sca/STRU | 0 .../102_PW_DS_davsubspace_sca/result.ref | 0 tests/{integrate => 01_pw}/102_PW_PINT_RKS/INPUT | 0 .../102_PW_PINT_RKS}/KPT | 0 tests/{integrate => 01_pw}/102_PW_PINT_RKS/README | 0 tests/{integrate => 01_pw}/102_PW_PINT_RKS/STRU | 0 .../{integrate => 01_pw}/102_PW_PINT_RKS/result.ref | 0 tests/{integrate => 01_pw}/102_PW_PINT_UKS/INPUT | 0 .../102_PW_PINT_UKS}/KPT | 0 tests/{integrate => 01_pw}/102_PW_PINT_UKS/README | 0 tests/{integrate => 01_pw}/102_PW_PINT_UKS/STRU | 0 .../{integrate => 01_pw}/102_PW_PINT_UKS/result.ref | 0 .../103_PW_15_CF_CS_S1_smallg/INPUT | 0 .../103_PW_15_CF_CS_S1_smallg}/KPT | 0 .../103_PW_15_CF_CS_S1_smallg/README | 0 .../103_PW_15_CF_CS_S1_smallg/STRU | 0 .../103_PW_15_CF_CS_S1_smallg/result.ref | 0 .../103_PW_15_CF_CS_S2_smallg/INPUT | 0 .../103_PW_15_CF_CS_S2_smallg}/KPT | 0 .../103_PW_15_CF_CS_S2_smallg/README | 0 .../103_PW_15_CF_CS_S2_smallg/STRU | 0 .../103_PW_15_CF_CS_S2_smallg/result.ref | 0 tests/{integrate => 01_pw}/103_PW_15_CS_CF/INPUT | 0 tests/{integrate => 01_pw}/103_PW_15_CS_CF/KPT | 0 tests/{integrate => 01_pw}/103_PW_15_CS_CF/README | 0 tests/{integrate => 01_pw}/103_PW_15_CS_CF/STRU | 0 .../{integrate => 01_pw}/103_PW_15_CS_CF/result.ref | 0 .../103_PW_15_CS_CF_bspline/INPUT | 0 .../103_PW_15_CS_CF_bspline/KPT | 0 .../103_PW_15_CS_CF_bspline/README | 0 .../103_PW_15_CS_CF_bspline/STRU | 0 .../103_PW_15_CS_CF_bspline/result.ref | 0 .../103_PW_CF_CS_S1_smallg/INPUT | 0 .../103_PW_CF_CS_S1_smallg}/KPT | 0 .../103_PW_CF_CS_S1_smallg/README | 0 .../103_PW_CF_CS_S1_smallg/STRU | 0 .../103_PW_CF_CS_S1_smallg/result.ref | 0 .../103_PW_CF_CS_S2_smallg/INPUT | 0 .../103_PW_CF_CS_S2_smallg}/KPT | 0 .../103_PW_CF_CS_S2_smallg/README | 0 .../103_PW_CF_CS_S2_smallg/STRU | 0 .../103_PW_CF_CS_S2_smallg/result.ref | 0 tests/{integrate => 01_pw}/103_PW_OU_CS_CF/INPUT | 0 tests/{integrate => 01_pw}/103_PW_OU_CS_CF/KPT | 0 tests/{integrate => 01_pw}/103_PW_OU_CS_CF/README | 0 tests/{integrate => 01_pw}/103_PW_OU_CS_CF/STRU | 0 .../{integrate => 01_pw}/103_PW_OU_CS_CF/check.out | 0 .../{integrate => 01_pw}/103_PW_OU_CS_CF/result.ref | 0 tests/{integrate => 01_pw}/104_PW_AF_magnetic/INPUT | 0 tests/{integrate => 01_pw}/104_PW_AF_magnetic/KPT | 0 .../{integrate => 01_pw}/104_PW_AF_magnetic/README | 0 tests/{integrate => 01_pw}/104_PW_AF_magnetic/STRU | 0 .../104_PW_AF_magnetic/result.ref | 0 tests/{integrate => 01_pw}/104_PW_FM_magnetic/INPUT | 0 tests/{integrate => 01_pw}/104_PW_FM_magnetic/KPT | 0 .../{integrate => 01_pw}/104_PW_FM_magnetic/README | 0 tests/{integrate => 01_pw}/104_PW_FM_magnetic/STRU | 0 .../104_PW_FM_magnetic/result.ref | 0 tests/{integrate => 01_pw}/104_PW_NC/INPUT | 0 tests/{integrate => 01_pw}/104_PW_NC/KPT | 0 tests/{integrate => 01_pw}/104_PW_NC/README | 0 tests/{integrate => 01_pw}/104_PW_NC/STRU | 0 tests/{integrate => 01_pw}/104_PW_NC/result.ref | 0 tests/{integrate => 01_pw}/105_PW_FD_smearing/INPUT | 0 .../101_PW_Coulomb => 01_pw/105_PW_FD_smearing}/KPT | 0 .../{integrate => 01_pw}/105_PW_FD_smearing/README | 0 tests/{integrate => 01_pw}/105_PW_FD_smearing/STRU | 0 .../105_PW_FD_smearing/result.ref | 0 tests/{integrate => 01_pw}/105_PW_FX_smearing/INPUT | 0 tests/{integrate => 01_pw}/105_PW_FX_smearing/KPT | 0 .../{integrate => 01_pw}/105_PW_FX_smearing/README | 0 tests/{integrate => 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.../933_NO_H_dzp_GPU/result.ref | 0 .../933_NO_H_dzp_ns2_GPU/INPUT | 0 .../933_NO_H_dzp_ns2_GPU}/KPT | 0 .../933_NO_H_dzp_ns2_GPU/STRU | 0 .../933_NO_H_dzp_ns2_GPU/result.ref | 0 .../934_NO_Si2_dzp_GPU/INPUT | 0 .../934_NO_Si2_dzp_GPU}/KPT | 0 .../934_NO_Si2_dzp_GPU/STRU | 0 .../934_NO_Si2_dzp_GPU/result.ref | 0 .../934_NO_Si2_dzp_neq_GPU/INPUT | 0 .../934_NO_Si2_dzp_neq_GPU}/KPT | 0 .../934_NO_Si2_dzp_neq_GPU/STRU | 0 .../934_NO_Si2_dzp_neq_GPU/result.ref | 0 .../934_NO_Si2_dzp_neq_ns2_GPU/INPUT | 0 .../934_NO_Si2_dzp_neq_ns2_GPU}/KPT | 0 .../934_NO_Si2_dzp_neq_ns2_GPU/STRU | 0 .../934_NO_Si2_dzp_neq_ns2_GPU/result.ref | 0 .../934_NO_Si2_dzp_neq_ns2_k_GPU/INPUT | 0 .../934_NO_Si2_dzp_neq_ns2_k_GPU}/KPT | 0 .../934_NO_Si2_dzp_neq_ns2_k_GPU/STRU | 0 .../934_NO_Si2_dzp_neq_ns2_k_GPU/result.ref | 0 .../934_NO_Si2_dzp_ns2_GPU/INPUT | 0 .../934_NO_Si2_dzp_ns2_GPU}/KPT | 0 .../934_NO_Si2_dzp_ns2_GPU/STRU | 0 .../934_NO_Si2_dzp_ns2_GPU/result.ref | 0 .../934_NO_Si2_tzdp_GPU/INPUT | 0 .../934_NO_Si2_tzdp_GPU}/KPT | 0 .../934_NO_Si2_tzdp_GPU/STRU | 0 .../934_NO_Si2_tzdp_GPU/result.ref | 0 .../934_NO_Si2_tzdp_neq_GPU/INPUT | 0 .../934_NO_Si2_tzdp_neq_GPU}/KPT | 0 .../934_NO_Si2_tzdp_neq_GPU/STRU | 0 .../934_NO_Si2_tzdp_neq_GPU/result.ref | 0 .../934_NO_Si2_tzdp_neq_ns2_GPU/INPUT | 0 .../934_NO_Si2_tzdp_neq_ns2_GPU}/KPT | 0 .../934_NO_Si2_tzdp_neq_ns2_GPU/STRU | 0 .../934_NO_Si2_tzdp_neq_ns2_GPU/result.ref | 0 .../934_NO_Si2_tzdp_ns2_GPU/INPUT | 0 .../934_NO_Si2_tzdp_ns2_GPU}/KPT | 0 .../934_NO_Si2_tzdp_ns2_GPU/STRU | 0 .../934_NO_Si2_tzdp_ns2_GPU/result.ref | 0 .../935_NO_Si2_tzdp_ns2_k_GPU/INPUT | 0 .../935_NO_Si2_tzdp_ns2_k_GPU}/KPT | 0 .../935_NO_Si2_tzdp_ns2_k_GPU/STRU | 0 .../935_NO_Si2_tzdp_ns2_k_GPU/result.ref | 0 2052 files changed, 0 insertions(+), 0 deletions(-) rename tests/{integrate => 01_pw}/101_PW_15/INPUT (100%) rename tests/{deepks/100_NO_GO_deepks_UT => 01_pw/101_PW_15}/KPT (100%) rename tests/{integrate => 01_pw}/101_PW_15/LDOS.cube.ref (100%) 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a/tests/integrate/101_PW_UPF100_Al/INPUT b/tests/01_pw/101_PW_UPF100_Al/INPUT similarity index 100% rename from tests/integrate/101_PW_UPF100_Al/INPUT rename to tests/01_pw/101_PW_UPF100_Al/INPUT diff --git a/tests/integrate/101_PW_UPF100_Al/KPT b/tests/01_pw/101_PW_UPF100_Al/KPT similarity index 100% rename from tests/integrate/101_PW_UPF100_Al/KPT rename to tests/01_pw/101_PW_UPF100_Al/KPT diff --git a/tests/integrate/101_PW_UPF100_Al/README b/tests/01_pw/101_PW_UPF100_Al/README similarity index 100% rename from tests/integrate/101_PW_UPF100_Al/README rename to tests/01_pw/101_PW_UPF100_Al/README diff --git a/tests/integrate/101_PW_UPF100_Al/STRU b/tests/01_pw/101_PW_UPF100_Al/STRU similarity index 100% rename from tests/integrate/101_PW_UPF100_Al/STRU rename to tests/01_pw/101_PW_UPF100_Al/STRU diff --git a/tests/integrate/101_PW_UPF100_Al/result.ref b/tests/01_pw/101_PW_UPF100_Al/result.ref similarity index 100% rename from tests/integrate/101_PW_UPF100_Al/result.ref rename to 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diff --git a/tests/integrate/128_PW_zero_ntype/KPT b/tests/01_pw/128_PW_zero_ntype/KPT similarity index 100% rename from tests/integrate/128_PW_zero_ntype/KPT rename to tests/01_pw/128_PW_zero_ntype/KPT diff --git a/tests/integrate/128_PW_zero_ntype/README b/tests/01_pw/128_PW_zero_ntype/README similarity index 100% rename from tests/integrate/128_PW_zero_ntype/README rename to tests/01_pw/128_PW_zero_ntype/README diff --git a/tests/integrate/128_PW_zero_ntype/STRU b/tests/01_pw/128_PW_zero_ntype/STRU similarity index 100% rename from tests/integrate/128_PW_zero_ntype/STRU rename to tests/01_pw/128_PW_zero_ntype/STRU diff --git a/tests/integrate/128_PW_zero_ntype/result.ref b/tests/01_pw/128_PW_zero_ntype/result.ref similarity index 100% rename from tests/integrate/128_PW_zero_ntype/result.ref rename to tests/01_pw/128_PW_zero_ntype/result.ref diff --git a/tests/integrate/133_PW_DJ_PK/INPUT b/tests/01_pw/133_PW_DJ_PK/INPUT similarity index 100% rename from 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tests/integrate/135_PW_15_PK/INPUT rename to tests/01_pw/135_PW_15_PK/INPUT diff --git a/tests/integrate/135_PW_15_PK/KPT b/tests/01_pw/135_PW_15_PK/KPT similarity index 100% rename from tests/integrate/135_PW_15_PK/KPT rename to tests/01_pw/135_PW_15_PK/KPT diff --git a/tests/integrate/135_PW_15_PK/README b/tests/01_pw/135_PW_15_PK/README similarity index 100% rename from tests/integrate/135_PW_15_PK/README rename to tests/01_pw/135_PW_15_PK/README diff --git a/tests/integrate/135_PW_15_PK/STRU b/tests/01_pw/135_PW_15_PK/STRU similarity index 100% rename from tests/integrate/135_PW_15_PK/STRU rename to tests/01_pw/135_PW_15_PK/STRU diff --git a/tests/integrate/135_PW_15_PK/result.ref b/tests/01_pw/135_PW_15_PK/result.ref similarity index 100% rename from tests/integrate/135_PW_15_PK/result.ref rename to tests/01_pw/135_PW_15_PK/result.ref diff --git a/tests/integrate/140_PW_15_SO/INPUT b/tests/01_pw/140_PW_15_SO/INPUT similarity index 100% rename from tests/integrate/140_PW_15_SO/INPUT rename to tests/01_pw/140_PW_15_SO/INPUT diff --git a/tests/integrate/127_PW_15_PK_AF_wfcinit/KPT b/tests/01_pw/140_PW_15_SO/KPT similarity index 100% rename from tests/integrate/127_PW_15_PK_AF_wfcinit/KPT rename to tests/01_pw/140_PW_15_SO/KPT diff --git a/tests/integrate/140_PW_15_SO/README b/tests/01_pw/140_PW_15_SO/README similarity index 100% rename from tests/integrate/140_PW_15_SO/README rename to tests/01_pw/140_PW_15_SO/README diff --git a/tests/integrate/140_PW_15_SO/STRU b/tests/01_pw/140_PW_15_SO/STRU similarity index 100% rename from tests/integrate/140_PW_15_SO/STRU rename to tests/01_pw/140_PW_15_SO/STRU diff --git a/tests/integrate/140_PW_15_SO/result.ref b/tests/01_pw/140_PW_15_SO/result.ref similarity index 100% rename from tests/integrate/140_PW_15_SO/result.ref rename to tests/01_pw/140_PW_15_SO/result.ref diff --git a/tests/integrate/140_PW_15_SO_average/INPUT b/tests/01_pw/140_PW_15_SO_average/INPUT similarity index 100% rename from tests/integrate/140_PW_15_SO_average/INPUT rename to tests/01_pw/140_PW_15_SO_average/INPUT diff --git a/tests/integrate/106_PW_BD_chargemixing/KPT b/tests/01_pw/140_PW_15_SO_average/KPT similarity index 100% rename from tests/integrate/106_PW_BD_chargemixing/KPT rename to tests/01_pw/140_PW_15_SO_average/KPT diff --git a/tests/integrate/140_PW_15_SO_average/README b/tests/01_pw/140_PW_15_SO_average/README similarity index 100% rename from tests/integrate/140_PW_15_SO_average/README rename to tests/01_pw/140_PW_15_SO_average/README diff --git a/tests/integrate/140_PW_15_SO_average/STRU b/tests/01_pw/140_PW_15_SO_average/STRU similarity index 100% rename from tests/integrate/140_PW_15_SO_average/STRU rename to tests/01_pw/140_PW_15_SO_average/STRU diff --git a/tests/integrate/140_PW_15_SO_average/result.ref b/tests/01_pw/140_PW_15_SO_average/result.ref similarity index 100% rename from tests/integrate/140_PW_15_SO_average/result.ref rename to tests/01_pw/140_PW_15_SO_average/result.ref diff --git a/tests/integrate/140_PW_15_SO_wfcinit/INPUT b/tests/01_pw/140_PW_15_SO_wfcinit/INPUT similarity index 100% rename from tests/integrate/140_PW_15_SO_wfcinit/INPUT rename to tests/01_pw/140_PW_15_SO_wfcinit/INPUT diff --git a/tests/integrate/106_PW_KK_chargemixing/KPT b/tests/01_pw/140_PW_15_SO_wfcinit/KPT similarity index 100% rename from tests/integrate/106_PW_KK_chargemixing/KPT rename to tests/01_pw/140_PW_15_SO_wfcinit/KPT diff --git a/tests/integrate/140_PW_15_SO_wfcinit/OUT.autotest/WAVEFUNC1.dat b/tests/01_pw/140_PW_15_SO_wfcinit/OUT.autotest/WAVEFUNC1.dat similarity index 100% rename from tests/integrate/140_PW_15_SO_wfcinit/OUT.autotest/WAVEFUNC1.dat rename to tests/01_pw/140_PW_15_SO_wfcinit/OUT.autotest/WAVEFUNC1.dat diff --git a/tests/integrate/140_PW_15_SO_wfcinit/OUT.autotest/istate.info b/tests/01_pw/140_PW_15_SO_wfcinit/OUT.autotest/istate.info similarity index 100% rename from tests/integrate/140_PW_15_SO_wfcinit/OUT.autotest/istate.info rename to tests/01_pw/140_PW_15_SO_wfcinit/OUT.autotest/istate.info diff --git a/tests/integrate/140_PW_15_SO_wfcinit/README b/tests/01_pw/140_PW_15_SO_wfcinit/README similarity index 100% rename from tests/integrate/140_PW_15_SO_wfcinit/README rename to tests/01_pw/140_PW_15_SO_wfcinit/README diff --git a/tests/integrate/140_PW_15_SO_wfcinit/STRU b/tests/01_pw/140_PW_15_SO_wfcinit/STRU similarity index 100% rename from tests/integrate/140_PW_15_SO_wfcinit/STRU rename to tests/01_pw/140_PW_15_SO_wfcinit/STRU diff --git a/tests/integrate/140_PW_15_SO_wfcinit/result.ref b/tests/01_pw/140_PW_15_SO_wfcinit/result.ref similarity index 100% rename from tests/integrate/140_PW_15_SO_wfcinit/result.ref rename to tests/01_pw/140_PW_15_SO_wfcinit/result.ref diff --git a/tests/integrate/150_PW_15_CR_VDW3/INPUT b/tests/01_pw/150_PW_15_CR_VDW3/INPUT similarity index 100% rename from tests/integrate/150_PW_15_CR_VDW3/INPUT rename to tests/01_pw/150_PW_15_CR_VDW3/INPUT diff --git a/tests/integrate/150_PW_15_CR_VDW3/KPT b/tests/01_pw/150_PW_15_CR_VDW3/KPT similarity index 100% rename from tests/integrate/150_PW_15_CR_VDW3/KPT rename to tests/01_pw/150_PW_15_CR_VDW3/KPT diff --git a/tests/integrate/150_PW_15_CR_VDW3/README b/tests/01_pw/150_PW_15_CR_VDW3/README similarity index 100% rename from tests/integrate/150_PW_15_CR_VDW3/README rename to tests/01_pw/150_PW_15_CR_VDW3/README diff --git a/tests/integrate/150_PW_15_CR_VDW3/STRU b/tests/01_pw/150_PW_15_CR_VDW3/STRU similarity index 100% rename from tests/integrate/150_PW_15_CR_VDW3/STRU rename to tests/01_pw/150_PW_15_CR_VDW3/STRU diff --git a/tests/integrate/150_PW_15_CR_VDW3/result.ref b/tests/01_pw/150_PW_15_CR_VDW3/result.ref similarity index 100% rename from tests/integrate/150_PW_15_CR_VDW3/result.ref rename to tests/01_pw/150_PW_15_CR_VDW3/result.ref diff --git a/tests/integrate/160_PW_DJ_PK_PU_SO/INPUT b/tests/01_pw/160_PW_DJ_PK_PU_SO/INPUT similarity index 100% rename from tests/integrate/160_PW_DJ_PK_PU_SO/INPUT rename to tests/01_pw/160_PW_DJ_PK_PU_SO/INPUT diff --git a/tests/integrate/140_PW_15_SO/KPT b/tests/01_pw/160_PW_DJ_PK_PU_SO/KPT similarity index 100% rename from tests/integrate/140_PW_15_SO/KPT rename to tests/01_pw/160_PW_DJ_PK_PU_SO/KPT diff --git a/tests/integrate/160_PW_DJ_PK_PU_SO/README b/tests/01_pw/160_PW_DJ_PK_PU_SO/README similarity index 100% rename from tests/integrate/160_PW_DJ_PK_PU_SO/README rename to tests/01_pw/160_PW_DJ_PK_PU_SO/README diff --git a/tests/integrate/160_PW_DJ_PK_PU_SO/STRU b/tests/01_pw/160_PW_DJ_PK_PU_SO/STRU similarity index 100% rename from tests/integrate/160_PW_DJ_PK_PU_SO/STRU rename to tests/01_pw/160_PW_DJ_PK_PU_SO/STRU diff --git a/tests/integrate/160_PW_DJ_PK_PU_SO/result.ref b/tests/01_pw/160_PW_DJ_PK_PU_SO/result.ref similarity index 100% rename from tests/integrate/160_PW_DJ_PK_PU_SO/result.ref rename to tests/01_pw/160_PW_DJ_PK_PU_SO/result.ref diff --git a/tests/integrate/170_PW_MD_1O/INPUT b/tests/01_pw/170_PW_MD_1O/INPUT similarity index 100% rename from tests/integrate/170_PW_MD_1O/INPUT rename to tests/01_pw/170_PW_MD_1O/INPUT diff --git a/tests/integrate/170_PW_MD_1O/KPT b/tests/01_pw/170_PW_MD_1O/KPT similarity index 100% rename from tests/integrate/170_PW_MD_1O/KPT rename to tests/01_pw/170_PW_MD_1O/KPT diff --git a/tests/integrate/170_PW_MD_1O/README b/tests/01_pw/170_PW_MD_1O/README similarity index 100% rename from tests/integrate/170_PW_MD_1O/README rename to tests/01_pw/170_PW_MD_1O/README diff --git a/tests/integrate/170_PW_MD_1O/STRU b/tests/01_pw/170_PW_MD_1O/STRU similarity index 100% rename from tests/integrate/170_PW_MD_1O/STRU rename to tests/01_pw/170_PW_MD_1O/STRU diff --git a/tests/integrate/170_PW_MD_1O/result.ref b/tests/01_pw/170_PW_MD_1O/result.ref similarity index 100% rename from tests/integrate/170_PW_MD_1O/result.ref rename to tests/01_pw/170_PW_MD_1O/result.ref diff --git a/tests/integrate/170_PW_MD_2O/INPUT b/tests/01_pw/170_PW_MD_2O/INPUT similarity index 100% rename from tests/integrate/170_PW_MD_2O/INPUT rename to tests/01_pw/170_PW_MD_2O/INPUT diff --git a/tests/integrate/170_PW_MD_2O/KPT b/tests/01_pw/170_PW_MD_2O/KPT similarity index 100% rename from tests/integrate/170_PW_MD_2O/KPT rename to tests/01_pw/170_PW_MD_2O/KPT diff --git a/tests/integrate/170_PW_MD_2O/README b/tests/01_pw/170_PW_MD_2O/README similarity index 100% rename from tests/integrate/170_PW_MD_2O/README rename to tests/01_pw/170_PW_MD_2O/README diff --git a/tests/integrate/170_PW_MD_2O/STRU b/tests/01_pw/170_PW_MD_2O/STRU similarity index 100% rename from tests/integrate/170_PW_MD_2O/STRU rename to tests/01_pw/170_PW_MD_2O/STRU diff --git a/tests/integrate/170_PW_MD_2O/result.ref b/tests/01_pw/170_PW_MD_2O/result.ref similarity index 100% rename from tests/integrate/170_PW_MD_2O/result.ref rename to tests/01_pw/170_PW_MD_2O/result.ref diff --git a/tests/integrate/190_PW_PBE0/INPUT b/tests/01_pw/190_PW_PBE0/INPUT similarity index 100% rename from tests/integrate/190_PW_PBE0/INPUT rename to tests/01_pw/190_PW_PBE0/INPUT diff --git a/tests/integrate/106_PW_PK_chargemixing/KPT b/tests/01_pw/190_PW_PBE0/KPT similarity index 100% rename from tests/integrate/106_PW_PK_chargemixing/KPT rename to tests/01_pw/190_PW_PBE0/KPT diff --git a/tests/integrate/190_PW_PBE0/README b/tests/01_pw/190_PW_PBE0/README similarity index 100% rename from tests/integrate/190_PW_PBE0/README rename to tests/01_pw/190_PW_PBE0/README diff --git a/tests/integrate/190_PW_PBE0/STRU b/tests/01_pw/190_PW_PBE0/STRU similarity index 100% rename from tests/integrate/190_PW_PBE0/STRU rename to tests/01_pw/190_PW_PBE0/STRU diff --git a/tests/integrate/190_PW_PBE0/result.ref b/tests/01_pw/190_PW_PBE0/result.ref similarity index 100% rename from tests/integrate/190_PW_PBE0/result.ref rename to tests/01_pw/190_PW_PBE0/result.ref diff --git a/tests/integrate/301_NO_GO_15_CF_CS/INPUT b/tests/02_nao_Gamma/301_NO_GO_15_CF_CS/INPUT similarity index 100% rename from tests/integrate/301_NO_GO_15_CF_CS/INPUT rename to tests/02_nao_Gamma/301_NO_GO_15_CF_CS/INPUT diff --git a/tests/integrate/106_PW_PL_chargemixing/KPT b/tests/02_nao_Gamma/301_NO_GO_15_CF_CS/KPT similarity index 100% rename from tests/integrate/106_PW_PL_chargemixing/KPT rename to tests/02_nao_Gamma/301_NO_GO_15_CF_CS/KPT diff --git a/tests/integrate/301_NO_GO_15_CF_CS/README b/tests/02_nao_Gamma/301_NO_GO_15_CF_CS/README similarity index 100% rename from tests/integrate/301_NO_GO_15_CF_CS/README rename to tests/02_nao_Gamma/301_NO_GO_15_CF_CS/README diff --git a/tests/integrate/301_NO_GO_15_CF_CS/STRU b/tests/02_nao_Gamma/301_NO_GO_15_CF_CS/STRU similarity index 100% rename from tests/integrate/301_NO_GO_15_CF_CS/STRU rename to tests/02_nao_Gamma/301_NO_GO_15_CF_CS/STRU diff --git a/tests/integrate/301_NO_GO_15_CF_CS/result.ref b/tests/02_nao_Gamma/301_NO_GO_15_CF_CS/result.ref similarity index 100% rename from tests/integrate/301_NO_GO_15_CF_CS/result.ref rename to tests/02_nao_Gamma/301_NO_GO_15_CF_CS/result.ref diff --git a/tests/integrate/301_NO_GO_DJ_Si/INPUT b/tests/02_nao_Gamma/301_NO_GO_DJ_Si/INPUT similarity index 100% rename from tests/integrate/301_NO_GO_DJ_Si/INPUT rename to tests/02_nao_Gamma/301_NO_GO_DJ_Si/INPUT diff --git a/tests/integrate/106_PW_PU_chargemixing/KPT b/tests/02_nao_Gamma/301_NO_GO_DJ_Si/KPT similarity index 100% rename from tests/integrate/106_PW_PU_chargemixing/KPT rename to tests/02_nao_Gamma/301_NO_GO_DJ_Si/KPT diff --git a/tests/integrate/301_NO_GO_DJ_Si/README b/tests/02_nao_Gamma/301_NO_GO_DJ_Si/README similarity index 100% rename from tests/integrate/301_NO_GO_DJ_Si/README rename to tests/02_nao_Gamma/301_NO_GO_DJ_Si/README diff --git a/tests/integrate/201_NO_KP_DJ_Si/STRU b/tests/02_nao_Gamma/301_NO_GO_DJ_Si/STRU similarity index 100% rename from tests/integrate/201_NO_KP_DJ_Si/STRU rename to tests/02_nao_Gamma/301_NO_GO_DJ_Si/STRU diff --git a/tests/integrate/301_NO_GO_DJ_Si/result.ref b/tests/02_nao_Gamma/301_NO_GO_DJ_Si/result.ref similarity index 100% rename from tests/integrate/301_NO_GO_DJ_Si/result.ref rename to tests/02_nao_Gamma/301_NO_GO_DJ_Si/result.ref diff --git a/tests/integrate/303_NO_GO_HP_15/INPUT b/tests/02_nao_Gamma/303_NO_GO_HP_15/INPUT similarity index 100% rename from tests/integrate/303_NO_GO_HP_15/INPUT rename to tests/02_nao_Gamma/303_NO_GO_HP_15/INPUT diff --git a/tests/integrate/107_PW_CHG_mismatch/KPT b/tests/02_nao_Gamma/303_NO_GO_HP_15/KPT similarity index 100% rename from tests/integrate/107_PW_CHG_mismatch/KPT rename to tests/02_nao_Gamma/303_NO_GO_HP_15/KPT diff --git a/tests/integrate/303_NO_GO_HP_15/README b/tests/02_nao_Gamma/303_NO_GO_HP_15/README similarity index 100% rename from tests/integrate/303_NO_GO_HP_15/README rename to tests/02_nao_Gamma/303_NO_GO_HP_15/README diff --git a/tests/integrate/201_NO_15_pseudopots/STRU b/tests/02_nao_Gamma/303_NO_GO_HP_15/STRU similarity index 100% rename from tests/integrate/201_NO_15_pseudopots/STRU rename to tests/02_nao_Gamma/303_NO_GO_HP_15/STRU diff --git a/tests/integrate/202_NO_KP_HP_hpseps/result.ref b/tests/02_nao_Gamma/303_NO_GO_HP_15/result.ref similarity index 100% rename from tests/integrate/202_NO_KP_HP_hpseps/result.ref rename to tests/02_nao_Gamma/303_NO_GO_HP_15/result.ref diff --git a/tests/integrate/304_NO_GO_AF/INPUT b/tests/02_nao_Gamma/304_NO_GO_AF/INPUT similarity index 100% rename from tests/integrate/304_NO_GO_AF/INPUT rename to tests/02_nao_Gamma/304_NO_GO_AF/INPUT diff --git a/tests/integrate/107_PW_outWfcPw/KPT b/tests/02_nao_Gamma/304_NO_GO_AF/KPT similarity index 100% rename from tests/integrate/107_PW_outWfcPw/KPT rename to tests/02_nao_Gamma/304_NO_GO_AF/KPT diff --git a/tests/integrate/304_NO_GO_AF/README b/tests/02_nao_Gamma/304_NO_GO_AF/README similarity index 100% rename from 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a/tests/integrate/304_NO_GO_AF_atommag/README b/tests/02_nao_Gamma/304_NO_GO_AF_atommag/README similarity index 100% rename from tests/integrate/304_NO_GO_AF_atommag/README rename to tests/02_nao_Gamma/304_NO_GO_AF_atommag/README diff --git a/tests/integrate/304_NO_GO_AF_atommag/STRU b/tests/02_nao_Gamma/304_NO_GO_AF_atommag/STRU similarity index 100% rename from tests/integrate/304_NO_GO_AF_atommag/STRU rename to tests/02_nao_Gamma/304_NO_GO_AF_atommag/STRU diff --git a/tests/integrate/304_NO_GO_AF_atommag/mulliken.txt.ref b/tests/02_nao_Gamma/304_NO_GO_AF_atommag/mulliken.txt.ref similarity index 100% rename from tests/integrate/304_NO_GO_AF_atommag/mulliken.txt.ref rename to tests/02_nao_Gamma/304_NO_GO_AF_atommag/mulliken.txt.ref diff --git a/tests/integrate/304_NO_GO_AF_atommag/result.ref b/tests/02_nao_Gamma/304_NO_GO_AF_atommag/result.ref similarity index 100% rename from tests/integrate/304_NO_GO_AF_atommag/result.ref rename to tests/02_nao_Gamma/304_NO_GO_AF_atommag/result.ref diff --git a/tests/integrate/304_NO_GO_FM/INPUT b/tests/02_nao_Gamma/304_NO_GO_FM/INPUT similarity index 100% rename from tests/integrate/304_NO_GO_FM/INPUT rename to tests/02_nao_Gamma/304_NO_GO_FM/INPUT diff --git a/tests/integrate/114_PW_BD_15/KPT b/tests/02_nao_Gamma/304_NO_GO_FM/KPT similarity index 100% rename from tests/integrate/114_PW_BD_15/KPT rename to tests/02_nao_Gamma/304_NO_GO_FM/KPT diff --git a/tests/integrate/304_NO_GO_FM/README b/tests/02_nao_Gamma/304_NO_GO_FM/README similarity index 100% rename from tests/integrate/304_NO_GO_FM/README rename to tests/02_nao_Gamma/304_NO_GO_FM/README diff --git a/tests/integrate/304_NO_GO_FM/STRU b/tests/02_nao_Gamma/304_NO_GO_FM/STRU similarity index 100% rename from tests/integrate/304_NO_GO_FM/STRU rename to tests/02_nao_Gamma/304_NO_GO_FM/STRU diff --git a/tests/integrate/304_NO_GO_FM/result.ref b/tests/02_nao_Gamma/304_NO_GO_FM/result.ref similarity index 100% rename from tests/integrate/304_NO_GO_FM/result.ref rename to 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from tests/integrate/304_NO_GO_ocp/result.ref rename to tests/02_nao_Gamma/304_NO_GO_ocp/result.ref diff --git a/tests/integrate/307_NO_GO_OH/INPUT b/tests/02_nao_Gamma/307_NO_GO_OH/INPUT similarity index 100% rename from tests/integrate/307_NO_GO_OH/INPUT rename to tests/02_nao_Gamma/307_NO_GO_OH/INPUT diff --git a/tests/integrate/115_PW_sol_H2O/KPT b/tests/02_nao_Gamma/307_NO_GO_OH/KPT similarity index 100% rename from tests/integrate/115_PW_sol_H2O/KPT rename to tests/02_nao_Gamma/307_NO_GO_OH/KPT diff --git a/tests/integrate/307_NO_GO_OH/README b/tests/02_nao_Gamma/307_NO_GO_OH/README similarity index 100% rename from tests/integrate/307_NO_GO_OH/README rename to tests/02_nao_Gamma/307_NO_GO_OH/README diff --git a/tests/integrate/307_NO_GO_OH/STRU b/tests/02_nao_Gamma/307_NO_GO_OH/STRU similarity index 100% rename from tests/integrate/307_NO_GO_OH/STRU rename to tests/02_nao_Gamma/307_NO_GO_OH/STRU diff --git a/tests/integrate/307_NO_GO_OH/data-0-H.ref 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to tests/03_nao_multik/270_NO_MD_1O/result.ref diff --git a/tests/integrate/270_NO_MD_2O/INPUT b/tests/03_nao_multik/270_NO_MD_2O/INPUT similarity index 100% rename from tests/integrate/270_NO_MD_2O/INPUT rename to tests/03_nao_multik/270_NO_MD_2O/INPUT diff --git a/tests/integrate/260_NO_DJ_PK_PU_S1/KPT b/tests/03_nao_multik/270_NO_MD_2O/KPT similarity index 100% rename from tests/integrate/260_NO_DJ_PK_PU_S1/KPT rename to tests/03_nao_multik/270_NO_MD_2O/KPT diff --git a/tests/integrate/270_NO_MD_2O/README b/tests/03_nao_multik/270_NO_MD_2O/README similarity index 100% rename from tests/integrate/270_NO_MD_2O/README rename to tests/03_nao_multik/270_NO_MD_2O/README diff --git a/tests/integrate/270_NO_MD_2O/STRU b/tests/03_nao_multik/270_NO_MD_2O/STRU similarity index 100% rename from tests/integrate/270_NO_MD_2O/STRU rename to tests/03_nao_multik/270_NO_MD_2O/STRU diff --git a/tests/integrate/270_NO_MD_2O/result.ref b/tests/03_nao_multik/270_NO_MD_2O/result.ref similarity index 100% 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to tests/06_rtTDDFT/601_NO_KP_TDDFT/KPT diff --git a/tests/rt-TDDFT/601_NO_KP_TDDFT/STRU b/tests/06_rtTDDFT/601_NO_KP_TDDFT/STRU similarity index 100% rename from tests/rt-TDDFT/601_NO_KP_TDDFT/STRU rename to tests/06_rtTDDFT/601_NO_KP_TDDFT/STRU diff --git a/tests/rt-TDDFT/601_NO_KP_TDDFT/result.ref b/tests/06_rtTDDFT/601_NO_KP_TDDFT/result.ref similarity index 100% rename from tests/rt-TDDFT/601_NO_KP_TDDFT/result.ref rename to tests/06_rtTDDFT/601_NO_KP_TDDFT/result.ref diff --git a/tests/rt-TDDFT/601_NO_TDDFT/INPUT b/tests/06_rtTDDFT/601_NO_TDDFT/INPUT similarity index 100% rename from tests/rt-TDDFT/601_NO_TDDFT/INPUT rename to tests/06_rtTDDFT/601_NO_TDDFT/INPUT diff --git a/tests/integrate/301_NO_GO_15_CF_CS/KPT b/tests/06_rtTDDFT/601_NO_TDDFT/KPT similarity index 100% rename from tests/integrate/301_NO_GO_15_CF_CS/KPT rename to tests/06_rtTDDFT/601_NO_TDDFT/KPT diff --git a/tests/rt-TDDFT/601_NO_TDDFT/STRU b/tests/06_rtTDDFT/601_NO_TDDFT/STRU similarity index 100% rename from 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a/tests/rt-TDDFT/601_NO_TDDFT_HHG/INPUT b/tests/06_rtTDDFT/601_NO_TDDFT_HHG/INPUT similarity index 100% rename from tests/rt-TDDFT/601_NO_TDDFT_HHG/INPUT rename to tests/06_rtTDDFT/601_NO_TDDFT_HHG/INPUT diff --git a/tests/rt-TDDFT/601_NO_TDDFT_DIR/KPT b/tests/06_rtTDDFT/601_NO_TDDFT_HHG/KPT similarity index 100% rename from tests/rt-TDDFT/601_NO_TDDFT_DIR/KPT rename to tests/06_rtTDDFT/601_NO_TDDFT_HHG/KPT diff --git a/tests/rt-TDDFT/601_NO_TDDFT_HHG/STRU b/tests/06_rtTDDFT/601_NO_TDDFT_HHG/STRU similarity index 100% rename from tests/rt-TDDFT/601_NO_TDDFT_HHG/STRU rename to tests/06_rtTDDFT/601_NO_TDDFT_HHG/STRU diff --git a/tests/rt-TDDFT/601_NO_TDDFT_HHG/result.ref b/tests/06_rtTDDFT/601_NO_TDDFT_HHG/result.ref similarity index 100% rename from tests/rt-TDDFT/601_NO_TDDFT_HHG/result.ref rename to tests/06_rtTDDFT/601_NO_TDDFT_HHG/result.ref diff --git a/tests/rt-TDDFT/601_NO_TDDFT_O3/INPUT b/tests/06_rtTDDFT/601_NO_TDDFT_O3/INPUT similarity index 100% rename from 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tests/deepks/100_NO_GO_deepks_UT/gvx_2_ref.dat rename to tests/07_DeePKS/100_NO_GO_deepks_UT/gvx_2_ref.dat diff --git a/tests/deepks/100_NO_GO_deepks_UT/gvx_3_ref.dat b/tests/07_DeePKS/100_NO_GO_deepks_UT/gvx_3_ref.dat similarity index 100% rename from tests/deepks/100_NO_GO_deepks_UT/gvx_3_ref.dat rename to tests/07_DeePKS/100_NO_GO_deepks_UT/gvx_3_ref.dat diff --git a/tests/deepks/100_NO_GO_deepks_UT/gvx_4_ref.dat b/tests/07_DeePKS/100_NO_GO_deepks_UT/gvx_4_ref.dat similarity index 100% rename from tests/deepks/100_NO_GO_deepks_UT/gvx_4_ref.dat rename to tests/07_DeePKS/100_NO_GO_deepks_UT/gvx_4_ref.dat diff --git a/tests/deepks/100_NO_GO_deepks_UT/gvy_0_ref.dat b/tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_0_ref.dat similarity index 100% rename from tests/deepks/100_NO_GO_deepks_UT/gvy_0_ref.dat rename to tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_0_ref.dat diff --git a/tests/deepks/100_NO_GO_deepks_UT/gvy_1_ref.dat b/tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_1_ref.dat similarity index 100% rename from tests/deepks/100_NO_GO_deepks_UT/gvy_1_ref.dat rename to tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_1_ref.dat diff --git a/tests/deepks/100_NO_GO_deepks_UT/gvy_2_ref.dat b/tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_2_ref.dat similarity index 100% rename from tests/deepks/100_NO_GO_deepks_UT/gvy_2_ref.dat rename to tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_2_ref.dat diff --git a/tests/deepks/100_NO_GO_deepks_UT/gvy_3_ref.dat b/tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_3_ref.dat similarity index 100% rename from tests/deepks/100_NO_GO_deepks_UT/gvy_3_ref.dat rename to tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_3_ref.dat diff --git a/tests/deepks/100_NO_GO_deepks_UT/gvy_4_ref.dat b/tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_4_ref.dat similarity index 100% rename from tests/deepks/100_NO_GO_deepks_UT/gvy_4_ref.dat rename to tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_4_ref.dat diff --git a/tests/deepks/100_NO_GO_deepks_UT/gvz_0_ref.dat b/tests/07_DeePKS/100_NO_GO_deepks_UT/gvz_0_ref.dat similarity 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b/tests/07_DeePKS/100_NO_GO_deepks_UT/vdpre_ref.dat similarity index 100% rename from tests/deepks/100_NO_GO_deepks_UT/vdpre_ref.dat rename to tests/07_DeePKS/100_NO_GO_deepks_UT/vdpre_ref.dat diff --git a/tests/deepks/100_NO_KP_deepks_UT/E_delta_bands_ref.dat b/tests/07_DeePKS/100_NO_KP_deepks_UT/E_delta_bands_ref.dat similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/E_delta_bands_ref.dat rename to tests/07_DeePKS/100_NO_KP_deepks_UT/E_delta_bands_ref.dat diff --git a/tests/deepks/100_NO_KP_deepks_UT/E_delta_ref.dat b/tests/07_DeePKS/100_NO_KP_deepks_UT/E_delta_ref.dat similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/E_delta_ref.dat rename to tests/07_DeePKS/100_NO_KP_deepks_UT/E_delta_ref.dat diff --git a/tests/deepks/100_NO_KP_deepks_UT/F_delta_ref.dat b/tests/07_DeePKS/100_NO_KP_deepks_UT/F_delta_ref.dat similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/F_delta_ref.dat rename to tests/07_DeePKS/100_NO_KP_deepks_UT/F_delta_ref.dat diff --git a/tests/deepks/100_NO_KP_deepks_UT/INPUT b/tests/07_DeePKS/100_NO_KP_deepks_UT/INPUT similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/INPUT rename to tests/07_DeePKS/100_NO_KP_deepks_UT/INPUT diff --git a/tests/deepks/100_NO_KP_deepks_UT/KPT b/tests/07_DeePKS/100_NO_KP_deepks_UT/KPT similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/KPT rename to tests/07_DeePKS/100_NO_KP_deepks_UT/KPT diff --git a/tests/deepks/100_NO_KP_deepks_UT/STRU b/tests/07_DeePKS/100_NO_KP_deepks_UT/STRU similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/STRU rename to tests/07_DeePKS/100_NO_KP_deepks_UT/STRU diff --git a/tests/deepks/100_NO_KP_deepks_UT/S_I_mu_alpha_ref.dat b/tests/07_DeePKS/100_NO_KP_deepks_UT/S_I_mu_alpha_ref.dat similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/S_I_mu_alpha_ref.dat rename to tests/07_DeePKS/100_NO_KP_deepks_UT/S_I_mu_alpha_ref.dat diff --git a/tests/deepks/100_NO_KP_deepks_UT/descriptor_ref.dat b/tests/07_DeePKS/100_NO_KP_deepks_UT/descriptor_ref.dat similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/descriptor_ref.dat rename to tests/07_DeePKS/100_NO_KP_deepks_UT/descriptor_ref.dat diff --git a/tests/deepks/100_NO_KP_deepks_UT/dm_0 b/tests/07_DeePKS/100_NO_KP_deepks_UT/dm_0 similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/dm_0 rename to tests/07_DeePKS/100_NO_KP_deepks_UT/dm_0 diff --git a/tests/deepks/100_NO_KP_deepks_UT/dm_1 b/tests/07_DeePKS/100_NO_KP_deepks_UT/dm_1 similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/dm_1 rename to tests/07_DeePKS/100_NO_KP_deepks_UT/dm_1 diff --git a/tests/deepks/100_NO_KP_deepks_UT/dm_2 b/tests/07_DeePKS/100_NO_KP_deepks_UT/dm_2 similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/dm_2 rename to tests/07_DeePKS/100_NO_KP_deepks_UT/dm_2 diff --git a/tests/deepks/100_NO_KP_deepks_UT/dm_3 b/tests/07_DeePKS/100_NO_KP_deepks_UT/dm_3 similarity index 100% rename from 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a/tests/deepks/100_NO_KP_deepks_UT/dm_8 b/tests/07_DeePKS/100_NO_KP_deepks_UT/dm_8 similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/dm_8 rename to tests/07_DeePKS/100_NO_KP_deepks_UT/dm_8 diff --git a/tests/deepks/100_NO_KP_deepks_UT/dphialpha_x_ref.dat b/tests/07_DeePKS/100_NO_KP_deepks_UT/dphialpha_x_ref.dat similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/dphialpha_x_ref.dat rename to tests/07_DeePKS/100_NO_KP_deepks_UT/dphialpha_x_ref.dat diff --git a/tests/deepks/100_NO_KP_deepks_UT/dphialpha_y_ref.dat b/tests/07_DeePKS/100_NO_KP_deepks_UT/dphialpha_y_ref.dat similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/dphialpha_y_ref.dat rename to tests/07_DeePKS/100_NO_KP_deepks_UT/dphialpha_y_ref.dat diff --git a/tests/deepks/100_NO_KP_deepks_UT/dphialpha_z_ref.dat b/tests/07_DeePKS/100_NO_KP_deepks_UT/dphialpha_z_ref.dat similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/dphialpha_z_ref.dat rename to tests/07_DeePKS/100_NO_KP_deepks_UT/dphialpha_z_ref.dat diff --git a/tests/deepks/100_NO_KP_deepks_UT/gdmepsl_0_ref.dat b/tests/07_DeePKS/100_NO_KP_deepks_UT/gdmepsl_0_ref.dat similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/gdmepsl_0_ref.dat rename to tests/07_DeePKS/100_NO_KP_deepks_UT/gdmepsl_0_ref.dat diff --git a/tests/deepks/100_NO_KP_deepks_UT/gdmepsl_1_ref.dat b/tests/07_DeePKS/100_NO_KP_deepks_UT/gdmepsl_1_ref.dat similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/gdmepsl_1_ref.dat rename to tests/07_DeePKS/100_NO_KP_deepks_UT/gdmepsl_1_ref.dat diff --git a/tests/deepks/100_NO_KP_deepks_UT/gdmepsl_2_ref.dat b/tests/07_DeePKS/100_NO_KP_deepks_UT/gdmepsl_2_ref.dat similarity index 100% rename from tests/deepks/100_NO_KP_deepks_UT/gdmepsl_2_ref.dat rename to tests/07_DeePKS/100_NO_KP_deepks_UT/gdmepsl_2_ref.dat diff --git a/tests/deepks/100_NO_KP_deepks_UT/gdmepsl_3_ref.dat b/tests/07_DeePKS/100_NO_KP_deepks_UT/gdmepsl_3_ref.dat similarity index 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a/tests/integrate/186_PW_SNLKG_10D10S/result.ref b/tests/08_SDFT/186_PW_SNLKG_10D10S/result.ref similarity index 100% rename from tests/integrate/186_PW_SNLKG_10D10S/result.ref rename to tests/08_SDFT/186_PW_SNLKG_10D10S/result.ref diff --git a/tests/integrate/187_PW_MD_SDFT_ALL_GPU/INPUT b/tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/INPUT similarity index 100% rename from tests/integrate/187_PW_MD_SDFT_ALL_GPU/INPUT rename to tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/INPUT diff --git a/tests/integrate/902_OF_KE_TF/KPT b/tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/KPT similarity index 100% rename from tests/integrate/902_OF_KE_TF/KPT rename to tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/KPT diff --git a/tests/integrate/187_PW_MD_SDFT_ALL_GPU/README b/tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/README similarity index 100% rename from tests/integrate/187_PW_MD_SDFT_ALL_GPU/README rename to tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/README diff --git a/tests/integrate/187_PW_MD_SDFT_ALL_GPU/STRU b/tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/STRU similarity index 100% rename from tests/integrate/187_PW_MD_SDFT_ALL_GPU/STRU rename to tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/STRU diff --git a/tests/integrate/187_PW_MD_SDFT_ALL_GPU/result.ref b/tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/result.ref similarity index 100% rename from tests/integrate/187_PW_MD_SDFT_ALL_GPU/result.ref rename to tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/result.ref diff --git a/tests/integrate/187_PW_SDFT_ALL_GPU/INPUT b/tests/08_SDFT/187_PW_SDFT_ALL_GPU/INPUT similarity index 100% rename from tests/integrate/187_PW_SDFT_ALL_GPU/INPUT rename to tests/08_SDFT/187_PW_SDFT_ALL_GPU/INPUT diff --git a/tests/integrate/187_PW_SDFT_ALL_GPU/KPT b/tests/08_SDFT/187_PW_SDFT_ALL_GPU/KPT similarity index 100% rename from tests/integrate/187_PW_SDFT_ALL_GPU/KPT rename to tests/08_SDFT/187_PW_SDFT_ALL_GPU/KPT diff --git a/tests/integrate/187_PW_SDFT_ALL_GPU/README b/tests/08_SDFT/187_PW_SDFT_ALL_GPU/README similarity index 100% rename from tests/integrate/187_PW_SDFT_ALL_GPU/README rename to tests/08_SDFT/187_PW_SDFT_ALL_GPU/README diff --git a/tests/integrate/187_PW_SDFT_ALL_GPU/STRU b/tests/08_SDFT/187_PW_SDFT_ALL_GPU/STRU similarity index 100% rename from tests/integrate/187_PW_SDFT_ALL_GPU/STRU rename to tests/08_SDFT/187_PW_SDFT_ALL_GPU/STRU diff --git a/tests/integrate/187_PW_SDFT_ALL_GPU/result.ref b/tests/08_SDFT/187_PW_SDFT_ALL_GPU/result.ref similarity index 100% rename from tests/integrate/187_PW_SDFT_ALL_GPU/result.ref rename to tests/08_SDFT/187_PW_SDFT_ALL_GPU/result.ref diff --git a/tests/integrate/187_PW_SDFT_MALL_BPCG_GPU/INPUT b/tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/INPUT similarity index 100% rename from tests/integrate/187_PW_SDFT_MALL_BPCG_GPU/INPUT rename to tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/INPUT diff --git a/tests/integrate/902_OF_KE_WT/KPT b/tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/KPT similarity index 100% rename from tests/integrate/902_OF_KE_WT/KPT rename to tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/KPT diff --git a/tests/integrate/187_PW_SDFT_MALL_BPCG_GPU/README b/tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/README similarity index 100% rename from tests/integrate/187_PW_SDFT_MALL_BPCG_GPU/README rename to tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/README diff --git a/tests/integrate/187_PW_SDFT_MALL_BPCG_GPU/STRU b/tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/STRU similarity index 100% rename from tests/integrate/187_PW_SDFT_MALL_BPCG_GPU/STRU rename to tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/STRU diff --git a/tests/integrate/187_PW_SDFT_MALL_BPCG_GPU/result.ref b/tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/result.ref similarity index 100% rename from tests/integrate/187_PW_SDFT_MALL_BPCG_GPU/result.ref rename to tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/result.ref diff --git a/tests/integrate/187_PW_SDFT_MALL_GPU/INPUT b/tests/08_SDFT/187_PW_SDFT_MALL_GPU/INPUT similarity index 100% rename from tests/integrate/187_PW_SDFT_MALL_GPU/INPUT rename to tests/08_SDFT/187_PW_SDFT_MALL_GPU/INPUT diff --git a/tests/integrate/902_OF_KE_vW/KPT b/tests/08_SDFT/187_PW_SDFT_MALL_GPU/KPT similarity index 100% rename from tests/integrate/902_OF_KE_vW/KPT rename to tests/08_SDFT/187_PW_SDFT_MALL_GPU/KPT diff --git a/tests/integrate/187_PW_SDFT_MALL_GPU/README b/tests/08_SDFT/187_PW_SDFT_MALL_GPU/README similarity index 100% rename from tests/integrate/187_PW_SDFT_MALL_GPU/README rename to tests/08_SDFT/187_PW_SDFT_MALL_GPU/README diff --git a/tests/integrate/187_PW_SDFT_MALL_GPU/STRU b/tests/08_SDFT/187_PW_SDFT_MALL_GPU/STRU similarity index 100% rename from tests/integrate/187_PW_SDFT_MALL_GPU/STRU rename to tests/08_SDFT/187_PW_SDFT_MALL_GPU/STRU diff --git a/tests/integrate/187_PW_SDFT_MALL_GPU/result.ref b/tests/08_SDFT/187_PW_SDFT_MALL_GPU/result.ref similarity index 100% rename from tests/integrate/187_PW_SDFT_MALL_GPU/result.ref rename to tests/08_SDFT/187_PW_SDFT_MALL_GPU/result.ref diff --git a/tests/integrate/901_OF_OP_CG1/INPUT b/tests/09_OFDFT/901_OF_OP_CG1/INPUT similarity index 100% rename from tests/integrate/901_OF_OP_CG1/INPUT rename to tests/09_OFDFT/901_OF_OP_CG1/INPUT diff --git a/tests/integrate/903_OF_TF_weight/KPT b/tests/09_OFDFT/901_OF_OP_CG1/KPT similarity index 100% rename from tests/integrate/903_OF_TF_weight/KPT rename to tests/09_OFDFT/901_OF_OP_CG1/KPT diff --git a/tests/integrate/901_OF_OP_CG1/README b/tests/09_OFDFT/901_OF_OP_CG1/README similarity index 100% rename from tests/integrate/901_OF_OP_CG1/README rename to tests/09_OFDFT/901_OF_OP_CG1/README diff --git a/tests/integrate/901_OF_OP_CG1/STRU b/tests/09_OFDFT/901_OF_OP_CG1/STRU similarity index 100% rename from tests/integrate/901_OF_OP_CG1/STRU rename to tests/09_OFDFT/901_OF_OP_CG1/STRU diff --git a/tests/integrate/901_OF_OP_CG1/result.ref b/tests/09_OFDFT/901_OF_OP_CG1/result.ref similarity index 100% rename from tests/integrate/901_OF_OP_CG1/result.ref rename to tests/09_OFDFT/901_OF_OP_CG1/result.ref diff --git a/tests/integrate/901_OF_OP_CG2/INPUT b/tests/09_OFDFT/901_OF_OP_CG2/INPUT similarity index 100% rename from tests/integrate/901_OF_OP_CG2/INPUT rename to tests/09_OFDFT/901_OF_OP_CG2/INPUT diff --git a/tests/integrate/903_OF_WT_HOLD/KPT b/tests/09_OFDFT/901_OF_OP_CG2/KPT similarity index 100% rename from tests/integrate/903_OF_WT_HOLD/KPT rename to tests/09_OFDFT/901_OF_OP_CG2/KPT diff --git a/tests/integrate/901_OF_OP_CG2/README b/tests/09_OFDFT/901_OF_OP_CG2/README similarity index 100% rename from tests/integrate/901_OF_OP_CG2/README rename to tests/09_OFDFT/901_OF_OP_CG2/README diff --git a/tests/integrate/901_OF_OP_CG2/STRU b/tests/09_OFDFT/901_OF_OP_CG2/STRU similarity index 100% rename from tests/integrate/901_OF_OP_CG2/STRU rename to tests/09_OFDFT/901_OF_OP_CG2/STRU diff --git a/tests/integrate/901_OF_OP_CG2/result.ref b/tests/09_OFDFT/901_OF_OP_CG2/result.ref similarity index 100% rename from tests/integrate/901_OF_OP_CG2/result.ref rename to tests/09_OFDFT/901_OF_OP_CG2/result.ref diff --git a/tests/integrate/901_OF_OP_TN/INPUT b/tests/09_OFDFT/901_OF_OP_TN/INPUT similarity index 100% rename from tests/integrate/901_OF_OP_TN/INPUT rename to tests/09_OFDFT/901_OF_OP_TN/INPUT diff --git a/tests/integrate/903_OF_WT_RHO0/KPT b/tests/09_OFDFT/901_OF_OP_TN/KPT similarity index 100% rename from tests/integrate/903_OF_WT_RHO0/KPT rename to tests/09_OFDFT/901_OF_OP_TN/KPT diff --git a/tests/integrate/901_OF_OP_TN/README b/tests/09_OFDFT/901_OF_OP_TN/README similarity index 100% rename from tests/integrate/901_OF_OP_TN/README rename to tests/09_OFDFT/901_OF_OP_TN/README diff --git a/tests/integrate/901_OF_OP_TN/STRU b/tests/09_OFDFT/901_OF_OP_TN/STRU similarity index 100% rename from tests/integrate/901_OF_OP_TN/STRU rename to tests/09_OFDFT/901_OF_OP_TN/STRU diff --git a/tests/integrate/901_OF_OP_TN/result.ref b/tests/09_OFDFT/901_OF_OP_TN/result.ref similarity index 100% rename from tests/integrate/901_OF_OP_TN/result.ref rename to tests/09_OFDFT/901_OF_OP_TN/result.ref diff --git a/tests/integrate/902_OF_KE_CPN5/INPUT b/tests/09_OFDFT/902_OF_KE_CPN5/INPUT similarity index 100% rename from tests/integrate/902_OF_KE_CPN5/INPUT rename to tests/09_OFDFT/902_OF_KE_CPN5/INPUT diff --git a/tests/integrate/903_OF_WT_alphabeta/KPT b/tests/09_OFDFT/902_OF_KE_CPN5/KPT similarity index 100% rename from tests/integrate/903_OF_WT_alphabeta/KPT rename to tests/09_OFDFT/902_OF_KE_CPN5/KPT diff --git a/tests/integrate/902_OF_KE_CPN5/README b/tests/09_OFDFT/902_OF_KE_CPN5/README similarity index 100% rename from tests/integrate/902_OF_KE_CPN5/README rename to tests/09_OFDFT/902_OF_KE_CPN5/README diff --git a/tests/integrate/902_OF_KE_CPN5/STRU b/tests/09_OFDFT/902_OF_KE_CPN5/STRU similarity index 100% rename from tests/integrate/902_OF_KE_CPN5/STRU rename to tests/09_OFDFT/902_OF_KE_CPN5/STRU diff --git a/tests/integrate/902_OF_KE_CPN5/net.pt b/tests/09_OFDFT/902_OF_KE_CPN5/net.pt similarity index 100% rename from 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b/tests/09_OFDFT/902_OF_KE_LKT/STRU similarity index 100% rename from tests/integrate/902_OF_KE_LKT/STRU rename to tests/09_OFDFT/902_OF_KE_LKT/STRU diff --git a/tests/integrate/902_OF_KE_LKT/result.ref b/tests/09_OFDFT/902_OF_KE_LKT/result.ref similarity index 100% rename from tests/integrate/902_OF_KE_LKT/result.ref rename to tests/09_OFDFT/902_OF_KE_LKT/result.ref diff --git a/tests/integrate/902_OF_KE_MPN/INPUT b/tests/09_OFDFT/902_OF_KE_MPN/INPUT similarity index 100% rename from tests/integrate/902_OF_KE_MPN/INPUT rename to tests/09_OFDFT/902_OF_KE_MPN/INPUT diff --git a/tests/integrate/903_OF_vW_weight/KPT b/tests/09_OFDFT/902_OF_KE_MPN/KPT similarity index 100% rename from tests/integrate/903_OF_vW_weight/KPT rename to tests/09_OFDFT/902_OF_KE_MPN/KPT diff --git a/tests/integrate/902_OF_KE_MPN/README b/tests/09_OFDFT/902_OF_KE_MPN/README similarity index 100% rename from tests/integrate/902_OF_KE_MPN/README rename to tests/09_OFDFT/902_OF_KE_MPN/README diff --git a/tests/integrate/902_OF_KE_MPN/STRU b/tests/09_OFDFT/902_OF_KE_MPN/STRU similarity index 100% rename from tests/integrate/902_OF_KE_MPN/STRU rename to tests/09_OFDFT/902_OF_KE_MPN/STRU diff --git a/tests/integrate/902_OF_KE_MPN/net.pt b/tests/09_OFDFT/902_OF_KE_MPN/net.pt similarity index 100% rename from tests/integrate/902_OF_KE_MPN/net.pt rename to tests/09_OFDFT/902_OF_KE_MPN/net.pt diff --git a/tests/integrate/902_OF_KE_MPN/result.ref b/tests/09_OFDFT/902_OF_KE_MPN/result.ref similarity index 100% rename from tests/integrate/902_OF_KE_MPN/result.ref rename to tests/09_OFDFT/902_OF_KE_MPN/result.ref diff --git a/tests/integrate/902_OF_KE_TF+/INPUT b/tests/09_OFDFT/902_OF_KE_TF+/INPUT similarity index 100% rename from tests/integrate/902_OF_KE_TF+/INPUT rename to tests/09_OFDFT/902_OF_KE_TF+/INPUT diff --git a/tests/integrate/904_OF_CO_Energy/KPT b/tests/09_OFDFT/902_OF_KE_TF+/KPT similarity index 100% rename from tests/integrate/904_OF_CO_Energy/KPT rename to 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rename from tests/integrate/905_OF_FFT_fullpw_off/KPT rename to tests/09_OFDFT/902_OF_KE_WT/KPT diff --git a/tests/integrate/902_OF_KE_WT/README b/tests/09_OFDFT/902_OF_KE_WT/README similarity index 100% rename from tests/integrate/902_OF_KE_WT/README rename to tests/09_OFDFT/902_OF_KE_WT/README diff --git a/tests/integrate/902_OF_KE_WT/STRU b/tests/09_OFDFT/902_OF_KE_WT/STRU similarity index 100% rename from tests/integrate/902_OF_KE_WT/STRU rename to tests/09_OFDFT/902_OF_KE_WT/STRU diff --git a/tests/integrate/902_OF_KE_WT/result.ref b/tests/09_OFDFT/902_OF_KE_WT/result.ref similarity index 100% rename from tests/integrate/902_OF_KE_WT/result.ref rename to tests/09_OFDFT/902_OF_KE_WT/result.ref diff --git a/tests/integrate/902_OF_KE_vW/INPUT b/tests/09_OFDFT/902_OF_KE_vW/INPUT similarity index 100% rename from tests/integrate/902_OF_KE_vW/INPUT rename to tests/09_OFDFT/902_OF_KE_vW/INPUT diff --git a/tests/integrate/905_OF_FFT_fullpwdim_1/KPT b/tests/09_OFDFT/902_OF_KE_vW/KPT similarity index 100% rename from tests/integrate/905_OF_FFT_fullpwdim_1/KPT rename to tests/09_OFDFT/902_OF_KE_vW/KPT diff --git a/tests/integrate/902_OF_KE_vW/README b/tests/09_OFDFT/902_OF_KE_vW/README similarity index 100% rename from tests/integrate/902_OF_KE_vW/README rename to tests/09_OFDFT/902_OF_KE_vW/README diff --git a/tests/integrate/902_OF_KE_vW/STRU b/tests/09_OFDFT/902_OF_KE_vW/STRU similarity index 100% rename from tests/integrate/902_OF_KE_vW/STRU rename to tests/09_OFDFT/902_OF_KE_vW/STRU diff --git a/tests/integrate/902_OF_KE_vW/result.ref b/tests/09_OFDFT/902_OF_KE_vW/result.ref similarity index 100% rename from tests/integrate/902_OF_KE_vW/result.ref rename to tests/09_OFDFT/902_OF_KE_vW/result.ref diff --git a/tests/integrate/903_OF_TF_weight/INPUT b/tests/09_OFDFT/903_OF_TF_weight/INPUT similarity index 100% rename from tests/integrate/903_OF_TF_weight/INPUT rename to tests/09_OFDFT/903_OF_TF_weight/INPUT diff --git a/tests/integrate/905_OF_FFT_fullpwdim_2/KPT 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diff --git a/tests/integrate/934_NO_Si2_tzdp_neq_GPU/result.ref b/tests/11_pw_GPU/934_NO_Si2_tzdp_neq_GPU/result.ref similarity index 100% rename from tests/integrate/934_NO_Si2_tzdp_neq_GPU/result.ref rename to tests/11_pw_GPU/934_NO_Si2_tzdp_neq_GPU/result.ref diff --git a/tests/integrate/934_NO_Si2_tzdp_neq_ns2_GPU/INPUT b/tests/11_pw_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/INPUT similarity index 100% rename from tests/integrate/934_NO_Si2_tzdp_neq_ns2_GPU/INPUT rename to tests/11_pw_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/INPUT diff --git a/tests/rt-TDDFT/601_NO_TDDFT_restart/KPT b/tests/11_pw_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/KPT similarity index 100% rename from tests/rt-TDDFT/601_NO_TDDFT_restart/KPT rename to tests/11_pw_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/KPT diff --git a/tests/integrate/934_NO_Si2_tzdp_neq_ns2_GPU/STRU b/tests/11_pw_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/STRU similarity index 100% rename from tests/integrate/934_NO_Si2_tzdp_neq_ns2_GPU/STRU rename to tests/11_pw_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/STRU diff --git a/tests/integrate/934_NO_Si2_tzdp_neq_ns2_GPU/result.ref b/tests/11_pw_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/result.ref similarity index 100% rename from tests/integrate/934_NO_Si2_tzdp_neq_ns2_GPU/result.ref rename to tests/11_pw_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/result.ref diff --git a/tests/integrate/934_NO_Si2_tzdp_ns2_GPU/INPUT b/tests/11_pw_GPU/934_NO_Si2_tzdp_ns2_GPU/INPUT similarity index 100% rename from tests/integrate/934_NO_Si2_tzdp_ns2_GPU/INPUT rename to tests/11_pw_GPU/934_NO_Si2_tzdp_ns2_GPU/INPUT diff --git a/tests/rt-TDDFT/601_NO_TDDFT_vel_H2/KPT b/tests/11_pw_GPU/934_NO_Si2_tzdp_ns2_GPU/KPT similarity index 100% rename from tests/rt-TDDFT/601_NO_TDDFT_vel_H2/KPT rename to tests/11_pw_GPU/934_NO_Si2_tzdp_ns2_GPU/KPT diff --git a/tests/integrate/934_NO_Si2_tzdp_ns2_GPU/STRU b/tests/11_pw_GPU/934_NO_Si2_tzdp_ns2_GPU/STRU similarity index 100% rename from tests/integrate/934_NO_Si2_tzdp_ns2_GPU/STRU rename to tests/11_pw_GPU/934_NO_Si2_tzdp_ns2_GPU/STRU diff --git a/tests/integrate/934_NO_Si2_tzdp_ns2_GPU/result.ref b/tests/11_pw_GPU/934_NO_Si2_tzdp_ns2_GPU/result.ref similarity index 100% rename from tests/integrate/934_NO_Si2_tzdp_ns2_GPU/result.ref rename to tests/11_pw_GPU/934_NO_Si2_tzdp_ns2_GPU/result.ref diff --git a/tests/integrate/935_NO_Si2_tzdp_ns2_k_GPU/INPUT b/tests/11_pw_GPU/935_NO_Si2_tzdp_ns2_k_GPU/INPUT similarity index 100% rename from tests/integrate/935_NO_Si2_tzdp_ns2_k_GPU/INPUT rename to tests/11_pw_GPU/935_NO_Si2_tzdp_ns2_k_GPU/INPUT diff --git a/tests/rt-TDDFT/601_NO_TDDFT_vel_Si/KPT b/tests/11_pw_GPU/935_NO_Si2_tzdp_ns2_k_GPU/KPT similarity index 100% rename from tests/rt-TDDFT/601_NO_TDDFT_vel_Si/KPT rename to tests/11_pw_GPU/935_NO_Si2_tzdp_ns2_k_GPU/KPT diff --git a/tests/integrate/935_NO_Si2_tzdp_ns2_k_GPU/STRU b/tests/11_pw_GPU/935_NO_Si2_tzdp_ns2_k_GPU/STRU similarity index 100% rename from tests/integrate/935_NO_Si2_tzdp_ns2_k_GPU/STRU rename to tests/11_pw_GPU/935_NO_Si2_tzdp_ns2_k_GPU/STRU diff --git a/tests/integrate/935_NO_Si2_tzdp_ns2_k_GPU/result.ref b/tests/11_pw_GPU/935_NO_Si2_tzdp_ns2_k_GPU/result.ref similarity index 100% rename from tests/integrate/935_NO_Si2_tzdp_ns2_k_GPU/result.ref rename to tests/11_pw_GPU/935_NO_Si2_tzdp_ns2_k_GPU/result.ref From 3fdf7bf641fcb472790890c49f0db534df460de8 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 13:18:57 +0800 Subject: [PATCH 03/37] update integrate tests --- tests/04_EXX/CASES_CPU.txt | 16 ++++++++++++++++ tests/04_EXX/CMakeLists.txt | 16 ++++++++++++++++ tests/05_LJ_DP/CASES_CPU.txt | 21 +++++++++++++++++++++ tests/05_LJ_DP/CMakeLists.txt | 16 ++++++++++++++++ tests/06_rtTDDFT/CMakeLists.txt | 4 ++-- tests/06_rtTDDFT/README | 2 +- 6 files changed, 72 insertions(+), 3 deletions(-) create mode 100644 tests/04_EXX/CASES_CPU.txt create mode 100644 tests/04_EXX/CMakeLists.txt create mode 100644 tests/05_LJ_DP/CASES_CPU.txt create mode 100644 tests/05_LJ_DP/CMakeLists.txt diff --git a/tests/04_EXX/CASES_CPU.txt b/tests/04_EXX/CASES_CPU.txt new file mode 100644 index 0000000000..987f724b0b --- /dev/null +++ b/tests/04_EXX/CASES_CPU.txt @@ -0,0 +1,16 @@ +501_NO_GO_S1_HSE +502_NO_GO_S2_HSE +503_NO_KP_S4_HSE +504_NO_GO_S1_HSE_loop0 +505_NO_GO_RE_HSE +506_NO_KP_MD_HSE +507_NO_KP_CR_HSE +508_NO_KP_HSE_symm +509_NO_KP_HSE_comp +510_NO_KP_HF +511_NO_KP_PBE0 +551_NO_GO_LR +552_NO_GO_LR_PBE +553_NO_GO_LR_HF +554_NO_GO_ULR_HF +555_NO_KP_LR diff --git a/tests/04_EXX/CMakeLists.txt b/tests/04_EXX/CMakeLists.txt new file mode 100644 index 0000000000..9a5de8a4d4 --- /dev/null +++ b/tests/04_EXX/CMakeLists.txt @@ -0,0 +1,16 @@ +enable_testing() + +find_program(BASH bash) +if(ENABLE_ASAN) + add_test( + NAME EXX_test_with_asan + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/04_EXX + ) +else() + add_test( + NAME EXX_test + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/04_EXX + ) +endif() diff --git a/tests/05_LJ_DP/CASES_CPU.txt b/tests/05_LJ_DP/CASES_CPU.txt new file mode 100644 index 0000000000..61cb19a76c --- /dev/null +++ b/tests/05_LJ_DP/CASES_CPU.txt @@ -0,0 +1,21 @@ +701_LJ_Anderson +701_LJ_Berendsen +701_LJ_FIRE +701_LJ_Langevin +701_LJ_MSST +701_LJ_NHC_NVT +701_LJ_NPT_aniso_none +701_LJ_NPT_aniso_xy +701_LJ_NPT_aniso_xz +701_LJ_NPT_aniso_yz +701_LJ_NPT_iso +701_LJ_NPT_tri +701_LJ_NVE +701_LJ_rescale_v +701_LJ_rescaling +702_DP_Al +703_LJ_RE_rule1 +704_LJ_CR_multi_ele +705_LJ_single_rule2 +706_LJ_RE_stop +707_LJ_dry_run diff --git a/tests/05_LJ_DP/CMakeLists.txt b/tests/05_LJ_DP/CMakeLists.txt new file mode 100644 index 0000000000..5bdf187419 --- /dev/null +++ b/tests/05_LJ_DP/CMakeLists.txt @@ -0,0 +1,16 @@ +enable_testing() + +find_program(BASH bash) +if(ENABLE_ASAN) + add_test( + NAME LJ-DP_test_with_asan + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/05_LJ_DP + ) +else() + add_test( + NAME LJ-DP_test + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/05_LJ_DP + ) +endif() diff --git a/tests/06_rtTDDFT/CMakeLists.txt b/tests/06_rtTDDFT/CMakeLists.txt index eb8daa7077..b928c15328 100644 --- a/tests/06_rtTDDFT/CMakeLists.txt +++ b/tests/06_rtTDDFT/CMakeLists.txt @@ -5,12 +5,12 @@ if(ENABLE_ASAN) add_test( NAME rt-TDDFT_test_with_asan COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/rt-TDDFT + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/06_rtTDDFT ) else() add_test( NAME rt-TDDFT_test COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/rt-TDDFT + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/06_rtTDDFT ) endif() diff --git a/tests/06_rtTDDFT/README b/tests/06_rtTDDFT/README index ec55822414..1b1ea8caa4 100644 --- a/tests/06_rtTDDFT/README +++ b/tests/06_rtTDDFT/README @@ -1,4 +1,4 @@ In order to run these tests, you need to read ../integrate/Autotest.sh and set abacus directory in the file. To start running these rt-TDDFT (in LCAO basis) you just need to type: -../Autotst.sh +../integrate/Autotst.sh From 9fce91906fc43d9592b0f3cbd1b0f7ec3980c348 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 13:53:51 +0800 Subject: [PATCH 04/37] update 04_EXX tests --- tests/03_nao_multik/202_NO_KP_HP_hpseps/INPUT | 28 ------------- tests/03_nao_multik/202_NO_KP_HP_hpseps/KPT | 4 -- tests/03_nao_multik/202_NO_KP_HP_hpseps/KPT2 | 4 -- .../03_nao_multik/202_NO_KP_HP_hpseps/README | 1 - tests/03_nao_multik/202_NO_KP_HP_hpseps/STRU | 22 ---------- .../202_NO_KP_HP_hpseps/result.ref | 6 --- tests/03_nao_multik/207_NO_KP_OXC/INPUT | 41 ------------------- tests/03_nao_multik/207_NO_KP_OXC/STRU | 22 ---------- tests/03_nao_multik/207_NO_KP_OXC/k-1-Vxc.ref | 6 --- .../207_NO_KP_OXC/kinetic_out.ref | 15 ------- .../207_NO_KP_OXC/vhartree_out.ref | 15 ------- .../207_NO_KP_OXC/vpp_local_out.ref | 15 ------- .../207_NO_KP_OXC/vpp_nonlocal_out.ref | 15 ------- tests/03_nao_multik/207_NO_KP_OXC/vxc_out.ref | 15 ------- tests/04_EXX/556_NO_KP_OXC/INPUT | 41 +++++++++++++++++++ .../556_NO_KP_OXC}/KPT | 0 .../556_NO_KP_OXC}/README | 0 tests/04_EXX/556_NO_KP_OXC/STRU | 22 ++++++++++ tests/04_EXX/556_NO_KP_OXC/k-1-Vxc.ref | 6 +++ tests/04_EXX/556_NO_KP_OXC/kinetic_out.ref | 15 +++++++ .../556_NO_KP_OXC}/result.ref | 6 +-- tests/04_EXX/556_NO_KP_OXC/vhartree_out.ref | 15 +++++++ tests/04_EXX/556_NO_KP_OXC/vpp_local_out.ref | 15 +++++++ .../04_EXX/556_NO_KP_OXC/vpp_nonlocal_out.ref | 15 +++++++ tests/04_EXX/556_NO_KP_OXC/vxc_out.ref | 15 +++++++ tests/04_EXX/CASES_CPU.txt | 1 + tests/integrate/CASES_CPU.txt | 1 - tests/integrate/Single_job.sh | 10 +++-- tests/integrate/tools/run_check.sh | 21 ++++++---- 29 files changed, 167 insertions(+), 225 deletions(-) delete mode 100644 tests/03_nao_multik/202_NO_KP_HP_hpseps/INPUT delete mode 100644 tests/03_nao_multik/202_NO_KP_HP_hpseps/KPT delete mode 100644 tests/03_nao_multik/202_NO_KP_HP_hpseps/KPT2 delete mode 100644 tests/03_nao_multik/202_NO_KP_HP_hpseps/README delete mode 100644 tests/03_nao_multik/202_NO_KP_HP_hpseps/STRU delete mode 100644 tests/03_nao_multik/202_NO_KP_HP_hpseps/result.ref delete mode 100644 tests/03_nao_multik/207_NO_KP_OXC/INPUT delete mode 100644 tests/03_nao_multik/207_NO_KP_OXC/STRU delete mode 100644 tests/03_nao_multik/207_NO_KP_OXC/k-1-Vxc.ref delete mode 100644 tests/03_nao_multik/207_NO_KP_OXC/kinetic_out.ref delete mode 100644 tests/03_nao_multik/207_NO_KP_OXC/vhartree_out.ref delete mode 100644 tests/03_nao_multik/207_NO_KP_OXC/vpp_local_out.ref delete mode 100644 tests/03_nao_multik/207_NO_KP_OXC/vpp_nonlocal_out.ref delete mode 100644 tests/03_nao_multik/207_NO_KP_OXC/vxc_out.ref create mode 100644 tests/04_EXX/556_NO_KP_OXC/INPUT rename tests/{03_nao_multik/207_NO_KP_OXC => 04_EXX/556_NO_KP_OXC}/KPT (100%) rename tests/{03_nao_multik/207_NO_KP_OXC => 04_EXX/556_NO_KP_OXC}/README (100%) create mode 100644 tests/04_EXX/556_NO_KP_OXC/STRU create mode 100644 tests/04_EXX/556_NO_KP_OXC/k-1-Vxc.ref create mode 100644 tests/04_EXX/556_NO_KP_OXC/kinetic_out.ref rename tests/{03_nao_multik/207_NO_KP_OXC => 04_EXX/556_NO_KP_OXC}/result.ref (62%) create mode 100644 tests/04_EXX/556_NO_KP_OXC/vhartree_out.ref create mode 100644 tests/04_EXX/556_NO_KP_OXC/vpp_local_out.ref create mode 100644 tests/04_EXX/556_NO_KP_OXC/vpp_nonlocal_out.ref create mode 100644 tests/04_EXX/556_NO_KP_OXC/vxc_out.ref diff --git a/tests/03_nao_multik/202_NO_KP_HP_hpseps/INPUT b/tests/03_nao_multik/202_NO_KP_HP_hpseps/INPUT deleted file mode 100644 index 8c6d722930..0000000000 --- a/tests/03_nao_multik/202_NO_KP_HP_hpseps/INPUT +++ /dev/null @@ -1,28 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 - -ks_solver hpseps diff --git a/tests/03_nao_multik/202_NO_KP_HP_hpseps/KPT b/tests/03_nao_multik/202_NO_KP_HP_hpseps/KPT deleted file mode 100644 index c289c0158a..0000000000 --- a/tests/03_nao_multik/202_NO_KP_HP_hpseps/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/03_nao_multik/202_NO_KP_HP_hpseps/KPT2 b/tests/03_nao_multik/202_NO_KP_HP_hpseps/KPT2 deleted file mode 100644 index f5f7f4ec34..0000000000 --- a/tests/03_nao_multik/202_NO_KP_HP_hpseps/KPT2 +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 2 2 0 0 0 diff --git a/tests/03_nao_multik/202_NO_KP_HP_hpseps/README b/tests/03_nao_multik/202_NO_KP_HP_hpseps/README deleted file mode 100644 index 9a63ac7731..0000000000 --- a/tests/03_nao_multik/202_NO_KP_HP_hpseps/README +++ /dev/null @@ -1 +0,0 @@ -Func:LCAO/ks_solver=hpseps; Sys:Si2; Ref:energy diff --git a/tests/03_nao_multik/202_NO_KP_HP_hpseps/STRU b/tests/03_nao_multik/202_NO_KP_HP_hpseps/STRU deleted file mode 100644 index 8bff6c3384..0000000000 --- a/tests/03_nao_multik/202_NO_KP_HP_hpseps/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 14 Si_ONCV_PBE-1.0.upf upf201 - -NUMERICAL_ORBITAL -Si_gga_8au_60Ry_2s2p1d.orb - -LATTICE_CONSTANT -10.2 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct - -Si // Element type -0.0 // magnetism -2 -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/tests/03_nao_multik/202_NO_KP_HP_hpseps/result.ref b/tests/03_nao_multik/202_NO_KP_HP_hpseps/result.ref deleted file mode 100644 index ddcfec33c3..0000000000 --- a/tests/03_nao_multik/202_NO_KP_HP_hpseps/result.ref +++ /dev/null @@ -1,6 +0,0 @@ -etotref -etotperatomref -pointgroupref -spacegroupref -nksibzref -totaltimeref diff --git a/tests/03_nao_multik/207_NO_KP_OXC/INPUT b/tests/03_nao_multik/207_NO_KP_OXC/INPUT deleted file mode 100644 index 06090b7479..0000000000 --- a/tests/03_nao_multik/207_NO_KP_OXC/INPUT +++ /dev/null @@ -1,41 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-5 -scf_nmax 50 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 - -out_mat_xc 1 -out_eband_terms 1 -ks_solver scalapack_gvx - -dft_functional hse -exx_real_number 1 -exx_pca_threshold 1E-2 -exx_c_threshold 1E-2 -exx_v_threshold 1 -exx_dm_threshold 1E-2 -exx_cauchy_threshold 1E-3 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 1 \ No newline at end of file diff --git a/tests/03_nao_multik/207_NO_KP_OXC/STRU b/tests/03_nao_multik/207_NO_KP_OXC/STRU deleted file mode 100644 index 8bff6c3384..0000000000 --- a/tests/03_nao_multik/207_NO_KP_OXC/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 14 Si_ONCV_PBE-1.0.upf upf201 - -NUMERICAL_ORBITAL -Si_gga_8au_60Ry_2s2p1d.orb - -LATTICE_CONSTANT -10.2 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct - -Si // Element type -0.0 // magnetism -2 -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/tests/03_nao_multik/207_NO_KP_OXC/k-1-Vxc.ref b/tests/03_nao_multik/207_NO_KP_OXC/k-1-Vxc.ref deleted file mode 100644 index 5eb79e3744..0000000000 --- a/tests/03_nao_multik/207_NO_KP_OXC/k-1-Vxc.ref +++ /dev/null @@ -1,6 +0,0 @@ -6 (-1.0394424,-3.7363511e-16) (-2.2759539e-09,-8.3456001e-16) (2.6271049e-14,1.2994346e-17) (7.1876713e-14,3.4520613e-17) (-3.2383687e-08,5.8451576e-16) (-3.1207395e-11,-9.5191407e-14) - (-0.96326594,1.2640311e-15) (-2.0213281e-10,3.4105676e-13) (1.5709335e-10,-7.4259748e-14) (-0.12202185,5.3763725e-15) (-6.9015177e-15,2.1484391e-16) - (-1.0644128,2.3765712e-16) (4.1147236e-14,-1.6815976e-16) (6.167824e-10,9.4838611e-13) (-5.311175e-09,-3.7562426e-11) - (-1.0644128,2.3733186e-16) (-1.8558114e-10,-2.0649624e-13) (1.9555864e-08,7.7324311e-12) - (-0.65468712,1.1556513e-16) (-5.8290515e-15,-4.0243548e-17) - (-0.65149006,-7.369235e-18) diff --git a/tests/03_nao_multik/207_NO_KP_OXC/kinetic_out.ref b/tests/03_nao_multik/207_NO_KP_OXC/kinetic_out.ref deleted file mode 100644 index 82c6c874b5..0000000000 --- a/tests/03_nao_multik/207_NO_KP_OXC/kinetic_out.ref +++ /dev/null @@ -1,15 +0,0 @@ -2 -1 -6 -7.5360377593123029e-02 2.0506610773959975e+00 -6.9287217325554373e-01 1.8854019083837208e+01 -6.9287217325554573e-01 1.8854019083837265e+01 -6.9314979949530953e-01 1.8861573681387469e+01 -6.9028753009231480e-01 1.8783687335203894e+01 -6.8994919239222940e-01 1.8774480694065144e+01 -2.1202123596963482e-01 5.7693938123791773e+00 -2.4283911657529397e-01 6.6079913654204878e+00 -6.0350731813162706e-01 1.6422276622577684e+01 -6.0350731813176417e-01 1.6422276622581414e+01 -6.4498874897063996e-01 1.7551044263784675e+01 -7.5610280040285938e-01 2.0574612718471165e+01 diff --git a/tests/03_nao_multik/207_NO_KP_OXC/vhartree_out.ref b/tests/03_nao_multik/207_NO_KP_OXC/vhartree_out.ref deleted file mode 100644 index e972754fb5..0000000000 --- a/tests/03_nao_multik/207_NO_KP_OXC/vhartree_out.ref +++ /dev/null @@ -1,15 +0,0 @@ -2 -1 -6 -1.4112437261597530e-01 3.8401911885048596e+00 -2.5163549481686825e-01 6.8473530971177494e+00 -2.5163549481682856e-01 6.8473530971166694e+00 -2.3820984403177456e-01 6.4820223970468547e+00 -9.6583628603957916e-02 2.6281753650592261e+00 -1.0492861067360613e-01 2.8552539767693235e+00 -1.8356616731308115e-01 4.9950916709585069e+00 -1.0498267864204422e-01 2.8567252416694076e+00 -2.1873478272588542e-01 5.9520787917280282e+00 -2.1873478272595989e-01 5.9520787917300542e+00 -9.8983174963078097e-02 2.6934703712576034e+00 -9.3899291202081694e-02 2.5551307970191610e+00 diff --git a/tests/03_nao_multik/207_NO_KP_OXC/vpp_local_out.ref b/tests/03_nao_multik/207_NO_KP_OXC/vpp_local_out.ref deleted file mode 100644 index 3afdb508e2..0000000000 --- a/tests/03_nao_multik/207_NO_KP_OXC/vpp_local_out.ref +++ /dev/null @@ -1,15 +0,0 @@ -2 -1 -6 --3.0101800348350671e-01 -8.1911200959190804e+00 --4.6425046664562142e-01 -1.2632903291078796e+01 --4.6425046664568470e-01 -1.2632903291080519e+01 --4.6307162547202374e-01 -1.2600825377082925e+01 --2.6013892335594835e-01 -7.0787432584523593e+00 --2.5486275533371527e-01 -6.9351713610368382e+00 --3.9905176266145337e-01 -1.0858755538278821e+01 --1.9159194846932626e-01 -5.2134843802104305e+00 --3.9895324219400624e-01 -1.0856074658825014e+01 --3.9895324219436873e-01 -1.0856074658834876e+01 --2.9660581961983734e-01 -8.0710584135799639e+00 --2.2304695270423755e-01 -6.0694189566282786e+00 diff --git a/tests/03_nao_multik/207_NO_KP_OXC/vpp_nonlocal_out.ref b/tests/03_nao_multik/207_NO_KP_OXC/vpp_nonlocal_out.ref deleted file mode 100644 index 2431322953..0000000000 --- a/tests/03_nao_multik/207_NO_KP_OXC/vpp_nonlocal_out.ref +++ /dev/null @@ -1,15 +0,0 @@ -2 -1 -6 -2.8613536717015325e-01 7.7861427856724399e+00 -2.2848099859959758e-01 6.2172869313690953e+00 -2.2848099859965365e-01 6.2172869313706212e+00 -2.2710998827839701e-01 6.1799798265988191e+00 -1.9348302406128781e-01 5.2649431870092309e+00 -1.8886671718121714e-01 5.1393270324381035e+00 -3.1324399961946109e-01 8.5238065182690050e+00 -2.1271916757795761e-01 5.7883855057541655e+00 -2.2452495090008234e-01 6.1096373508226973e+00 -2.2452495090024424e-01 6.1096373508271027e+00 -2.3398753345571163e-01 6.3671274319266180e+00 -1.3072266512608735e-01 3.5571462069213529e+00 diff --git a/tests/03_nao_multik/207_NO_KP_OXC/vxc_out.ref b/tests/03_nao_multik/207_NO_KP_OXC/vxc_out.ref deleted file mode 100644 index 67329a93c6..0000000000 --- a/tests/03_nao_multik/207_NO_KP_OXC/vxc_out.ref +++ /dev/null @@ -1,15 +0,0 @@ -2 -1 -6 --5.1241957265123284e-01 -1.3943651909563467e+01 --5.4586095719375594e-01 -1.4853638667138341e+01 --5.4586095719376371e-01 -1.4853638667138553e+01 --5.2166035796226340e-01 -1.4195106578012902e+01 --3.3409464856350418e-01 -9.0911817835423445e+00 --3.3961142497439073e-01 -9.2413009711024365e+00 --5.1972121846521002e-01 -1.4142339885259343e+01 --4.8163297028279850e-01 -1.3105905481021463e+01 --5.3220641608915309e-01 -1.4482079541942717e+01 --5.3220641608889752e-01 -1.4482079541935763e+01 --3.2734355808510029e-01 -8.9074751871026656e+00 --3.2574502818951073e-01 -8.8639769570959395e+00 diff --git a/tests/04_EXX/556_NO_KP_OXC/INPUT b/tests/04_EXX/556_NO_KP_OXC/INPUT new file mode 100644 index 0000000000..bfdada3d0d --- /dev/null +++ b/tests/04_EXX/556_NO_KP_OXC/INPUT @@ -0,0 +1,41 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 50 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 + +out_mat_xc 1 +out_eband_terms 1 +ks_solver scalapack_gvx + +dft_functional hse +exx_real_number 1 +exx_pca_threshold 1E-2 +exx_c_threshold 1E-2 +exx_v_threshold 1 +exx_dm_threshold 1E-2 +exx_cauchy_threshold 1E-3 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 1 diff --git a/tests/03_nao_multik/207_NO_KP_OXC/KPT b/tests/04_EXX/556_NO_KP_OXC/KPT similarity index 100% rename from tests/03_nao_multik/207_NO_KP_OXC/KPT rename to tests/04_EXX/556_NO_KP_OXC/KPT diff --git a/tests/03_nao_multik/207_NO_KP_OXC/README b/tests/04_EXX/556_NO_KP_OXC/README similarity index 100% rename from tests/03_nao_multik/207_NO_KP_OXC/README rename to tests/04_EXX/556_NO_KP_OXC/README diff --git a/tests/04_EXX/556_NO_KP_OXC/STRU b/tests/04_EXX/556_NO_KP_OXC/STRU new file mode 100644 index 0000000000..fc7c47a408 --- /dev/null +++ b/tests/04_EXX/556_NO_KP_OXC/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 1.000 Si_dojo_nsoc.upf + +NUMERICAL_ORBITAL +Si_dojo_6au_sz.orb + +LATTICE_CONSTANT +1.889766 + +LATTICE_VECTORS +0.0 2.708337 2.708337 +2.708337 0.0 2.708337 +2.708337 2.708337 0.0 + +ATOMIC_POSITIONS +Direct + +Si +0.0 +2 +0.125 0.125 0.125 1 1 1 +0.875 0.875 0.875 1 1 1 diff --git a/tests/04_EXX/556_NO_KP_OXC/k-1-Vxc.ref b/tests/04_EXX/556_NO_KP_OXC/k-1-Vxc.ref new file mode 100644 index 0000000000..6730bdcb9b --- /dev/null +++ b/tests/04_EXX/556_NO_KP_OXC/k-1-Vxc.ref @@ -0,0 +1,6 @@ +6 (-1.0452169,1.2123838e-15) (4.9059386e-11,1.4179809e-15) (-0.00019949431,-2.2604179e-17) (-2.2290933e-10,-1.8623075e-17) (-1.1384613e-11,-6.5945089e-18) (-2.7169425e-11,-6.6468877e-24) + (-1.0970771,-2.3647759e-15) (2.3737271e-11,-2.6964156e-19) (-3.3538934e-11,-1.2422321e-24) (-0.000365275,-3.0685935e-17) (3.0494717e-11,1.4798433e-16) + (-1.1051481,1.1617971e-15) (2.667783e-10,-3.3313604e-17) (-2.1070688e-10,-1.4118254e-15) (-1.2088768e-12,-7.0485115e-22) + (-1.1046712,1.1602589e-15) (1.2991642e-12,-6.9476958e-22) (2.3448149e-10,1.4093508e-15) + (-0.80125376,-1.73914e-15) (-9.4467851e-11,3.7782225e-17) + (-0.80058031,-1.7305258e-15) diff --git a/tests/04_EXX/556_NO_KP_OXC/kinetic_out.ref b/tests/04_EXX/556_NO_KP_OXC/kinetic_out.ref new file mode 100644 index 0000000000..a53b5ac39c --- /dev/null +++ b/tests/04_EXX/556_NO_KP_OXC/kinetic_out.ref @@ -0,0 +1,15 @@ +2 +1 +6 +1.1324760523029059e-01 3.0816254319731087e+00 +8.5977731800766022e-01 2.3395741072124373e+01 +8.5977732508098870e-01 2.3395741264599515e+01 +8.5976244560899429e-01 2.3395336373394805e+01 +9.0646207702685255e-01 2.4666098536960188e+01 +1.1249176369229372e+00 3.0610579285694268e+01 +2.4923509446262582e-01 6.7820348525199181e+00 +5.4617743151086040e-01 1.4862250375104901e+01 +8.4711178988469626e-01 2.3051094370821264e+01 +8.4711179855855234e-01 2.3051094606848999e+01 +1.2422115381780805e+00 3.3802310081132866e+01 +1.2422116812951212e+00 3.3802313975547335e+01 diff --git a/tests/03_nao_multik/207_NO_KP_OXC/result.ref b/tests/04_EXX/556_NO_KP_OXC/result.ref similarity index 62% rename from tests/03_nao_multik/207_NO_KP_OXC/result.ref rename to tests/04_EXX/556_NO_KP_OXC/result.ref index bbc89e29b0..d9bbcac76b 100644 --- a/tests/03_nao_multik/207_NO_KP_OXC/result.ref +++ b/tests/04_EXX/556_NO_KP_OXC/result.ref @@ -1,9 +1,9 @@ -etotref -212.6220609473505 -etotperatomref -106.3110304737 +etotref -192.4587810561693 +etotperatomref -96.2293905281 CompareVXC_pass 0 CompareOrbXC_pass 0 CompareOrbKinetic_pass 0 CompareOrbVL_pass 0 CompareOrbVNL_pass 0 CompareOrbVHartree_pass 0 -totaltimeref 13.12 +totaltimeref 1.97 diff --git a/tests/04_EXX/556_NO_KP_OXC/vhartree_out.ref b/tests/04_EXX/556_NO_KP_OXC/vhartree_out.ref new file mode 100644 index 0000000000..b15c0b6fd8 --- /dev/null +++ b/tests/04_EXX/556_NO_KP_OXC/vhartree_out.ref @@ -0,0 +1,15 @@ +2 +1 +6 +1.8355903595757261e-01 4.9948976168197481e+00 +2.8012269113299348e-01 7.6225294770055747e+00 +2.8014397339065972e-01 7.6231085969467047e+00 +2.5231821120659259e-01 6.8659307631542292e+00 +2.8255346793785274e-01 7.6886743072302144e+00 +2.2362643626317052e-01 6.0851875132258932e+00 +2.2188218837870288e-01 6.0377240933194827e+00 +2.6493989062910039e-01 7.2093842801051400e+00 +2.8829506100046354e-01 7.8449110697277700e+00 +2.8830815646303198e-01 7.8452674155455231e+00 +2.4854837246468764e-01 6.7633481882921114e+00 +2.4819144404342500e-01 6.7536356676774787e+00 diff --git a/tests/04_EXX/556_NO_KP_OXC/vpp_local_out.ref b/tests/04_EXX/556_NO_KP_OXC/vpp_local_out.ref new file mode 100644 index 0000000000..7f1cc47adf --- /dev/null +++ b/tests/04_EXX/556_NO_KP_OXC/vpp_local_out.ref @@ -0,0 +1,15 @@ +2 +1 +6 +-2.2960724777271349e-01 -6.2479337436134248e+00 +-3.8114750770117800e-01 -1.0371555766469804e+01 +-3.8103430294113982e-01 -1.0368475306915320e+01 +-3.8104530163986861e-01 -1.0368774596861915e+01 +-5.2513764398644192e-01 -1.4289728385022089e+01 +-3.8414408234898395e-01 -1.0453096745854813e+01 +-2.9623054486875278e-01 -8.0608466637193992e+00 +-4.1422824270002823e-01 -1.1271728746494578e+01 +-4.0648955280732635e-01 -1.1061148191303069e+01 +-4.0627599041182372e-01 -1.1055336860388339e+01 +-4.0525215606451692e-01 -1.1027476898525371e+01 +-4.0438929643164762e-01 -1.1003997283362951e+01 diff --git a/tests/04_EXX/556_NO_KP_OXC/vpp_nonlocal_out.ref b/tests/04_EXX/556_NO_KP_OXC/vpp_nonlocal_out.ref new file mode 100644 index 0000000000..e528d21896 --- /dev/null +++ b/tests/04_EXX/556_NO_KP_OXC/vpp_nonlocal_out.ref @@ -0,0 +1,15 @@ +2 +1 +6 +1.7936619634843387e-01 4.8808045978509877e+00 +1.6878908826084063e-01 4.5929867211446860e+00 +1.6878908816062313e-01 4.5929867184176274e+00 +1.6878929897846595e-01 4.5929924550654322e+00 +2.7272082696003075e-01 7.4211144198568730e+00 +1.9933243870461442e-01 5.4241139252369903e+00 +1.8829161344886067e-01 5.1236776570358735e+00 +2.1132277521253565e-01 5.7503877201272919e+00 +1.8066659496542370e-01 4.9161902595757505e+00 +1.8066659026323706e-01 4.9161901316226881e+00 +2.0898714828335330e-01 5.6868320508490466e+00 +2.0898639277724609e-01 5.6868114924731836e+00 diff --git a/tests/04_EXX/556_NO_KP_OXC/vxc_out.ref b/tests/04_EXX/556_NO_KP_OXC/vxc_out.ref new file mode 100644 index 0000000000..34f4ada430 --- /dev/null +++ b/tests/04_EXX/556_NO_KP_OXC/vxc_out.ref @@ -0,0 +1,15 @@ +2 +1 +6 +-4.9168190516982724e-01 -1.3379351027610616e+01 +-5.2861460203168886e-01 -1.4384341267266690e+01 +-5.2785971963103617e-01 -1.4363799863329099e+01 +-4.8295318207449711e-01 -1.3141830286889242e+01 +-4.4109028512268578e-01 -1.2002682420226311e+01 +-3.8127652643244836e-01 -1.0375066546257820e+01 +-5.2260846135593475e-01 -1.4220905794907038e+01 +-5.4853854773629107e-01 -1.4926499643717120e+01 +-5.5257406593918490e-01 -1.5036311727601273e+01 +-5.5233558447302800e-01 -1.5029822313987017e+01 +-4.0062687843585221e-01 -1.0901616637361835e+01 +-4.0029015672062684e-01 -1.0892453969427038e+01 diff --git a/tests/04_EXX/CASES_CPU.txt b/tests/04_EXX/CASES_CPU.txt index 987f724b0b..a485082dfa 100644 --- a/tests/04_EXX/CASES_CPU.txt +++ b/tests/04_EXX/CASES_CPU.txt @@ -14,3 +14,4 @@ 553_NO_GO_LR_HF 554_NO_GO_ULR_HF 555_NO_KP_LR +556_NO_KP_OXC diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt index ab3fee68d4..486d49a65e 100644 --- a/tests/integrate/CASES_CPU.txt +++ b/tests/integrate/CASES_CPU.txt @@ -144,7 +144,6 @@ 201_NO_OU_pseudopots 201_NO_upf201_pseudopots 201_NO_GTH_CF_CS_Si -#202_NO_KP_HP_hpseps 203_NO_bspline 203_NO_CF_CS_S1_smallg 203_NO_CF_CS_S2_smallg diff --git a/tests/integrate/Single_job.sh b/tests/integrate/Single_job.sh index 65815320e6..0769e03f5b 100755 --- a/tests/integrate/Single_job.sh +++ b/tests/integrate/Single_job.sh @@ -1,5 +1,7 @@ #!/bin/bash +TOOLS_DIR="../../integrate/tools/" + # The note for using the script. # input parameter: #'none': run and check for this example; @@ -9,14 +11,14 @@ if test -z $1 then echo "Run this example and check!" - ./../tools/run_check.sh + $TOOLS_DIR/run_check.sh elif [ $1 == "debug" ] then echo "Begin debug!" - cp ../tools/run_check.sh ./ - cp ../tools/catch_properties.sh ./ + cp $TOOLS_DIR/run_check.sh ./ + cp $TOOLS_DIR/catch_properties.sh ./ ./run_check.sh debug else echo "Generate file result.ref ." - ./../tools/run_check.sh $1 + $TOOLS_DIR/run_check.sh $1 fi diff --git a/tests/integrate/tools/run_check.sh b/tests/integrate/tools/run_check.sh index f64f05e43a..db83b93701 100755 --- a/tests/integrate/tools/run_check.sh +++ b/tests/integrate/tools/run_check.sh @@ -1,5 +1,8 @@ #!/bin/bash +CATCH_SCRIPT="../../integrate/tools/catch_properties.sh" +GENERAL_INFO_FILE="../../integrate/general_info" + # check_out: checking the output information # input: result.out check_out(){ @@ -30,19 +33,19 @@ check_out(){ done } -test -e ../general_info|| echo "plese prepare the general_info file." +test -e $GENERAL_INFO_FILE|| echo "current dir:`pwd`, plese prepare the general_info file." -test -e ../general_info|| exit 0 +test -e $GENERAL_INFO_FILE|| exit 0 -exec_path=`grep EXEC ../general_info|awk '{printf $2}'` +exec_path=`grep EXEC $GENERAL_INFO_FILE | awk '{printf $2}'` test -e $exec_path || echo "Error! ABACUS path was wrong!!" test -e $exec_path || exit 0 -CA=`grep CHECKACCURACY ../general_info | awk '{printf $2}'` +CA=`grep CHECKACCURACY $GENERAL_INFO_FILE | awk '{printf $2}'` -NP=`grep NUMBEROFPROCESS ../general_info | awk '{printf $2}'` +NP=`grep NUMBEROFPROCESS $GENERAL_INFO_FILE | awk '{printf $2}'` path_here=`pwd` echo "Test in $path_here" @@ -56,17 +59,19 @@ test -d OUT.autotest || echo "Some errors occured in ABACUS!" test -d OUT.autotest || exit 0 +#---------------------------------------------------------------------- #if any input parameters for this script, just generate reference file. +#---------------------------------------------------------------------- if test -z $1 then -../tools/catch_properties.sh result.out +$CATCH_SCRIPT result.out check_out result.out elif [ $1 == "debug" ] then -./catch_properties.sh result.out +$CATCH_SCRIPT result.out check_out result.out else -../tools/catch_properties.sh result.ref +$CATCH_SCRIPT result.ref rm -r OUT.autotest rm log.txt fi From 94ec73bd0d205fdbebda9279ead29fe9b168ad2d Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 14:26:09 +0800 Subject: [PATCH 05/37] update tests in 03_nao_multik --- .../{220_NO_KP_QO => 221_NO_KP_QO}/INPUT | 4 +- .../{220_NO_KP_QO => 221_NO_KP_QO}/KPT | 2 +- .../{220_NO_KP_QO => 221_NO_KP_QO}/STRU | 0 .../{220_NO_KP_QO => 221_NO_KP_QO}/result.ref | 0 tests/03_nao_multik/230_NO_KP_MD_TD/INPUT | 30 - tests/03_nao_multik/230_NO_KP_MD_TD/KPT | 4 - tests/03_nao_multik/230_NO_KP_MD_TD/README | 6 - tests/03_nao_multik/230_NO_KP_MD_TD/STRU | 22 - tests/03_nao_multik/282_NO_RPA/INPUT | 24 - tests/03_nao_multik/282_NO_RPA/KPT | 4 - tests/03_nao_multik/282_NO_RPA/README | 1 - tests/03_nao_multik/282_NO_RPA/STRU | 29 - .../282_NO_RPA/refcoulomb_mat_0.txt | 4643 ----------------- tests/03_nao_multik/282_NO_RPA/result.ref | 4 - tests/integrate/CASES_CPU.txt | 1 - tests/integrate/tools/catch_properties.sh | 5 +- 16 files changed, 7 insertions(+), 4772 deletions(-) rename tests/03_nao_multik/{220_NO_KP_QO => 221_NO_KP_QO}/INPUT (90%) rename tests/03_nao_multik/{220_NO_KP_QO => 221_NO_KP_QO}/KPT (53%) rename tests/03_nao_multik/{220_NO_KP_QO => 221_NO_KP_QO}/STRU (100%) rename tests/03_nao_multik/{220_NO_KP_QO => 221_NO_KP_QO}/result.ref (100%) delete mode 100644 tests/03_nao_multik/230_NO_KP_MD_TD/INPUT delete mode 100644 tests/03_nao_multik/230_NO_KP_MD_TD/KPT delete mode 100644 tests/03_nao_multik/230_NO_KP_MD_TD/README delete mode 100644 tests/03_nao_multik/230_NO_KP_MD_TD/STRU delete mode 100644 tests/03_nao_multik/282_NO_RPA/INPUT delete mode 100644 tests/03_nao_multik/282_NO_RPA/KPT delete mode 100644 tests/03_nao_multik/282_NO_RPA/README delete mode 100644 tests/03_nao_multik/282_NO_RPA/STRU delete mode 100644 tests/03_nao_multik/282_NO_RPA/refcoulomb_mat_0.txt delete mode 100644 tests/03_nao_multik/282_NO_RPA/result.ref diff --git a/tests/03_nao_multik/220_NO_KP_QO/INPUT b/tests/03_nao_multik/221_NO_KP_QO/INPUT similarity index 90% rename from tests/03_nao_multik/220_NO_KP_QO/INPUT rename to tests/03_nao_multik/221_NO_KP_QO/INPUT index 0887ece829..682f1df6b3 100644 --- a/tests/03_nao_multik/220_NO_KP_QO/INPUT +++ b/tests/03_nao_multik/221_NO_KP_QO/INPUT @@ -1,8 +1,10 @@ INPUT_PARAMETERS +suffix autotest pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB -ecutwfc 50 +calculation scf +ecutwfc 20 scf_nmax 100 scf_thr 1e-6 basis_type lcao diff --git a/tests/03_nao_multik/220_NO_KP_QO/KPT b/tests/03_nao_multik/221_NO_KP_QO/KPT similarity index 53% rename from tests/03_nao_multik/220_NO_KP_QO/KPT rename to tests/03_nao_multik/221_NO_KP_QO/KPT index de4006c594..ebc5a6fa91 100644 --- a/tests/03_nao_multik/220_NO_KP_QO/KPT +++ b/tests/03_nao_multik/221_NO_KP_QO/KPT @@ -1,4 +1,4 @@ K_POINTS 0 MP -5 5 5 0 0 0 +1 1 2 0 0 0 diff --git a/tests/03_nao_multik/220_NO_KP_QO/STRU b/tests/03_nao_multik/221_NO_KP_QO/STRU similarity index 100% rename from tests/03_nao_multik/220_NO_KP_QO/STRU rename to tests/03_nao_multik/221_NO_KP_QO/STRU diff --git a/tests/03_nao_multik/220_NO_KP_QO/result.ref b/tests/03_nao_multik/221_NO_KP_QO/result.ref similarity index 100% rename from tests/03_nao_multik/220_NO_KP_QO/result.ref rename to tests/03_nao_multik/221_NO_KP_QO/result.ref diff --git a/tests/03_nao_multik/230_NO_KP_MD_TD/INPUT b/tests/03_nao_multik/230_NO_KP_MD_TD/INPUT deleted file mode 100644 index c7b1c9bddb..0000000000 --- a/tests/03_nao_multik/230_NO_KP_MD_TD/INPUT +++ /dev/null @@ -1,30 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -nbands 12 -calculation md -esolver_type tddft - -#Parameter (Accuracy) -ecutwfc 50 -scf_nmax 30 - -smearing_method gaussian -smearing_sigma 0.02 - -basis_type lcao -gamma_only 0 -md_nstep 1 - -scf_thr 1.0e-6 - -md_type nve -md_dt 0.01 -md_tfirst 0 - -val_elec_01 5 -vext 1 -vext_dire 2 diff --git a/tests/03_nao_multik/230_NO_KP_MD_TD/KPT b/tests/03_nao_multik/230_NO_KP_MD_TD/KPT deleted file mode 100644 index f5f7f4ec34..0000000000 --- a/tests/03_nao_multik/230_NO_KP_MD_TD/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 2 2 0 0 0 diff --git a/tests/03_nao_multik/230_NO_KP_MD_TD/README b/tests/03_nao_multik/230_NO_KP_MD_TD/README deleted file mode 100644 index 614adda7d9..0000000000 --- a/tests/03_nao_multik/230_NO_KP_MD_TD/README +++ /dev/null @@ -1,6 +0,0 @@ -Test for TDDFT -*N2 -*LCAO -*Kpoints 2*2*2 -*just one step for test self-consistent with TDDFT - diff --git a/tests/03_nao_multik/230_NO_KP_MD_TD/STRU b/tests/03_nao_multik/230_NO_KP_MD_TD/STRU deleted file mode 100644 index d1402d4b44..0000000000 --- a/tests/03_nao_multik/230_NO_KP_MD_TD/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -N 14.0067 N.PBE.UPF - -NUMERICAL_ORBITAL -N_pbe_6.0au_50Ry_2s2p1d - -LATTICE_CONSTANT -15 - -LATTICE_VECTORS -1 0 0 #latvec1 -0 1 0 #latvec2 -0 0 1 #latvec3 - -ATOMIC_POSITIONS -Direct - -N #label -0 #magnetism -2 #number of atoms -0.5 0.630168979425 0.5 0 1 0 -0.5 0.490293064595 0.5 0 1 0 diff --git a/tests/03_nao_multik/282_NO_RPA/INPUT b/tests/03_nao_multik/282_NO_RPA/INPUT deleted file mode 100644 index a1022ec4d0..0000000000 --- a/tests/03_nao_multik/282_NO_RPA/INPUT +++ /dev/null @@ -1,24 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -calculation scf - -nbands 18 -#Parameters (Accuracy) -ecutwfc 100 - -smearing_method gaussian -basis_type lcao -ks_solver genelpa -#dft_functional no -exx_separate_loop 1 -exx_pca_threshold 1E-3 -exx_ccp_rmesh_times 2 -exx_c_threshold 1E-4 -exx_dm_threshold 1E-3 -exx_schwarz_threshold 1E-4 -exx_cauchy_threshold 1E-6 -rpa 1 diff --git a/tests/03_nao_multik/282_NO_RPA/KPT b/tests/03_nao_multik/282_NO_RPA/KPT deleted file mode 100644 index c289c0158a..0000000000 --- a/tests/03_nao_multik/282_NO_RPA/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/03_nao_multik/282_NO_RPA/README b/tests/03_nao_multik/282_NO_RPA/README deleted file mode 100644 index eec52a5ca6..0000000000 --- a/tests/03_nao_multik/282_NO_RPA/README +++ /dev/null @@ -1 +0,0 @@ -This test is for generating output for rpa calculation. diff --git a/tests/03_nao_multik/282_NO_RPA/STRU b/tests/03_nao_multik/282_NO_RPA/STRU deleted file mode 100644 index 8bd5f25c1f..0000000000 --- a/tests/03_nao_multik/282_NO_RPA/STRU +++ /dev/null @@ -1,29 +0,0 @@ -ATOMIC_SPECIES -H 1.000 H_ONCV_PBE-1.0.upf -F 1.000 F_ONCV_PBE-1.0.upf - - -NUMERICAL_ORBITAL -H_gga_8au_100Ry_2s1p.orb -F_gga_7au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.8897268777 - -LATTICE_VECTORS -8.0 0.0 0.0 -0.0 8.0 0.0 -0.0 0.0 20.0 - -ATOMIC_POSITIONS -Cartesian - -H -0 -1 -0.000 0.000 0.000 0 0 0 - -F -0 -1 -0.000 0.000 1.00 0 0 0 diff --git a/tests/03_nao_multik/282_NO_RPA/refcoulomb_mat_0.txt b/tests/03_nao_multik/282_NO_RPA/refcoulomb_mat_0.txt deleted file mode 100644 index a33365d93f..0000000000 --- a/tests/03_nao_multik/282_NO_RPA/refcoulomb_mat_0.txt +++ /dev/null @@ -1,4643 +0,0 @@ -1 -74 1 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0.000000000000 0.000000000000 - 0.000000000000 0.000000000000 - 0.000000000000 0.000000000000 - -0.000000000000 0.000000000000 - -0.000000000000 0.000000000000 - 0.000000000000 0.000000000000 - 0.000000000000 0.000000000000 - -0.000000000000 0.000000000000 - -0.000000000000 0.000000000000 - 0.000000000000 0.000000000000 - 0.000000000000 0.000000000000 - -0.000000000000 0.000000000000 - 0.000000000000 0.000000000000 - 0.000000000000 0.000000000000 - -0.000000000000 0.000000000000 - -0.000000000000 0.000000000000 - 0.000000000000 0.000000000000 - 0.000000000000 0.000000000000 - 0.000000000000 0.000000000000 - 0.000000000000 0.000000000000 - -0.000000000000 0.000000000000 - 0.000000000000 0.000000000000 - 0.000000000000 0.000000000000 - 0.000000000000 0.000000000000 - 0.765466825018 0.000000000000 diff --git a/tests/03_nao_multik/282_NO_RPA/result.ref b/tests/03_nao_multik/282_NO_RPA/result.ref deleted file mode 100644 index 2c02834bfb..0000000000 --- a/tests/03_nao_multik/282_NO_RPA/result.ref +++ /dev/null @@ -1,4 +0,0 @@ -etotref -666.0229160767985 -etotperatomref -333.0114580384 -Etot_without_rpa -24.193573047163099 -totaltimeref 46.669 diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt index 486d49a65e..45b568f74b 100644 --- a/tests/integrate/CASES_CPU.txt +++ b/tests/integrate/CASES_CPU.txt @@ -183,7 +183,6 @@ 220_NO_KP_MD_NVT 220_NO_KP_MD_wfc_out 223_NO_zero_atom -#230_NO_KP_MD_TD 240_NO_KP_15_SO 240_NO_KP_15_SO_average 250_NO_KP_CR_VDW2 diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh index d298aa2087..9b970a2447 100755 --- a/tests/integrate/tools/catch_properties.sh +++ b/tests/integrate/tools/catch_properties.sh @@ -3,6 +3,7 @@ # mohan add 2025-05-03 # this compare script is used in different integrate tests COMPARE_SCRIPT="../../integrate/tools/CompareFile.py" +SUM_CUBE_EXE="../../integrate/tools/sum_cube.exe" sum_file(){ @@ -511,7 +512,7 @@ if [ $calculation == "get_wf" ]; then else for cube in $cubefiles; do - total_chg=`../tools/sum_cube.exe OUT.autotest/$cube` + total_chg=`$SUM_CUBE_EXE OUT.autotest/$cube` echo "$cube $total_chg" >>$1 done fi @@ -531,7 +532,7 @@ if [ $calculation == "get_pchg" ]; then else for cube in $cubefiles; do - total_chg=`../tools/sum_cube.exe OUT.autotest/$cube` + total_chg=`$SUM_CUBE_EXE OUT.autotest/$cube` echo "$cube $total_chg" >>$1 done fi From 563d47e744883d8b1826e16327d447cff8b858c3 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 16:41:19 +0800 Subject: [PATCH 06/37] update tests --- source/module_lr/lr_spectrum.cpp | 10 ++++++++-- tests/{01_pw => 01_PW}/101_PW_15/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_15/KPT | 0 tests/{01_pw => 01_PW}/101_PW_15/LDOS.cube.ref | 0 tests/{01_pw => 01_PW}/101_PW_15/README | 0 tests/{01_pw => 01_PW}/101_PW_15/STRU | 0 tests/{01_pw => 01_PW}/101_PW_15/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_15_LDA/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_15_LDA/KPT | 0 tests/{01_pw => 01_PW}/101_PW_15_LDA/README | 0 tests/{01_pw => 01_PW}/101_PW_15_LDA/STRU | 0 tests/{01_pw => 01_PW}/101_PW_15_LDA/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_15_LibxcLDA/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_15_LibxcLDA/KPT | 0 tests/{01_pw => 01_PW}/101_PW_15_LibxcLDA/README | 0 tests/{01_pw => 01_PW}/101_PW_15_LibxcLDA/STRU | 0 .../{01_pw => 01_PW}/101_PW_15_LibxcLDA/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_15_f/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_15_f/KPT | 0 tests/{01_pw => 01_PW}/101_PW_15_f/README | 0 tests/{01_pw => 01_PW}/101_PW_15_f/STRU | 0 .../101_PW_15_f/autotest-CHARGE-DENSITY.restart | Bin .../101_PW_15_f/autotest-TAU-DENSITY.restart | Bin tests/{01_pw => 01_PW}/101_PW_15_f/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_15_lowz/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_15_lowz/KPT | 0 tests/{01_pw => 01_PW}/101_PW_15_lowz/README | 0 tests/{01_pw => 01_PW}/101_PW_15_lowz/STRU | 0 tests/{01_pw => 01_PW}/101_PW_15_lowz/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_BLPS/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_BLPS/KPT | 0 tests/{01_pw => 01_PW}/101_PW_BLPS/README | 0 tests/{01_pw => 01_PW}/101_PW_BLPS/STRU | 0 tests/{01_pw => 01_PW}/101_PW_BLPS/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_Coulomb/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_Coulomb/KPT | 0 tests/{01_pw => 01_PW}/101_PW_Coulomb/README | 0 tests/{01_pw => 01_PW}/101_PW_Coulomb/STRU | 0 tests/{01_pw => 01_PW}/101_PW_Coulomb/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_GTH_CF_CS_Si/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_GTH_CF_CS_Si/KPT | 0 tests/{01_pw => 01_PW}/101_PW_GTH_CF_CS_Si/README | 0 tests/{01_pw => 01_PW}/101_PW_GTH_CF_CS_Si/STRU | 0 .../101_PW_GTH_CF_CS_Si/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_LPS6/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_LPS6/KPT | 0 tests/{01_pw => 01_PW}/101_PW_LPS6/README | 0 tests/{01_pw => 01_PW}/101_PW_LPS6/STRU | 0 tests/{01_pw => 01_PW}/101_PW_LPS6/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_LPS8/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_LPS8/KPT | 0 tests/{01_pw => 01_PW}/101_PW_LPS8/README | 0 tests/{01_pw => 01_PW}/101_PW_LPS8/STRU | 0 tests/{01_pw => 01_PW}/101_PW_LPS8/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_UPF100_Al/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_UPF100_Al/KPT | 0 tests/{01_pw => 01_PW}/101_PW_UPF100_Al/README | 0 tests/{01_pw => 01_PW}/101_PW_UPF100_Al/STRU | 0 tests/{01_pw => 01_PW}/101_PW_UPF100_Al/result.ref | 0 .../{01_pw => 01_PW}/101_PW_UPF100_RAPPE_Fe/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_UPF100_RAPPE_Fe/KPT | 0 .../{01_pw => 01_PW}/101_PW_UPF100_RAPPE_Fe/README | 0 tests/{01_pw => 01_PW}/101_PW_UPF100_RAPPE_Fe/STRU | 0 .../101_PW_UPF100_RAPPE_Fe/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_UPF100_USPP_Fe/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_UPF100_USPP_Fe/KPT | 0 .../{01_pw => 01_PW}/101_PW_UPF100_USPP_Fe/README | 0 tests/{01_pw => 01_PW}/101_PW_UPF100_USPP_Fe/STRU | 0 .../101_PW_UPF100_USPP_Fe/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_UPF201/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_UPF201/KPT | 0 tests/{01_pw => 01_PW}/101_PW_UPF201/README | 0 tests/{01_pw => 01_PW}/101_PW_UPF201/STRU | 0 tests/{01_pw => 01_PW}/101_PW_UPF201/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_Al/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_Al/KPT | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_Al/README | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_Al/STRU | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_Al/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_BLPS/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_BLPS/KPT | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_BLPS/README | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_BLPS/STRU | 0 .../{01_pw => 01_PW}/101_PW_UPF201_BLPS/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_Eu/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_Eu/KPT | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_Eu/README | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_Eu/STRU | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_Eu/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_UPF100/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_UPF100/KPT | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_UPF100/README | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_UPF100/STRU | 0 .../101_PW_UPF201_UPF100/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_USPP_Fe/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_USPP_Fe/KPT | 0 .../{01_pw => 01_PW}/101_PW_UPF201_USPP_Fe/README | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_USPP_Fe/STRU | 0 .../101_PW_UPF201_USPP_Fe/result.ref | 0 .../{01_pw => 01_PW}/101_PW_UPF201_USPP_NCPP/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_USPP_NCPP/KPT | 0 .../101_PW_UPF201_USPP_NCPP/README | 0 .../{01_pw => 01_PW}/101_PW_UPF201_USPP_NCPP/STRU | 0 .../101_PW_UPF201_USPP_NCPP/result.ref | 0 .../{01_pw => 01_PW}/101_PW_UPF201_USPP_NaCl/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_UPF201_USPP_NaCl/KPT | 0 .../101_PW_UPF201_USPP_NaCl/README | 0 .../{01_pw => 01_PW}/101_PW_UPF201_USPP_NaCl/STRU | 0 .../101_PW_UPF201_USPP_NaCl/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_VWR/INPUT | 0 tests/{01_pw => 01_PW}/101_PW_VWR/KPT | 0 tests/{01_pw => 01_PW}/101_PW_VWR/README | 0 tests/{01_pw => 01_PW}/101_PW_VWR/STRU | 0 tests/{01_pw => 01_PW}/101_PW_VWR/result.ref | 0 tests/{01_pw => 01_PW}/101_PW_VWR/run.sh | 0 tests/{01_pw => 01_PW}/102_PW_BPCG/INPUT | 0 tests/{01_pw => 01_PW}/102_PW_BPCG/KPT | 0 tests/{01_pw => 01_PW}/102_PW_BPCG/README | 0 tests/{01_pw => 01_PW}/102_PW_BPCG/STRU | 0 tests/{01_pw => 01_PW}/102_PW_BPCG/result.ref | 0 tests/{01_pw => 01_PW}/102_PW_BPCG_BP/INPUT | 0 tests/{01_pw => 01_PW}/102_PW_BPCG_BP/KPT | 0 tests/{01_pw => 01_PW}/102_PW_BPCG_BP/README | 0 tests/{01_pw => 01_PW}/102_PW_BPCG_BP/STRU | 0 tests/{01_pw => 01_PW}/102_PW_BPCG_BP/result.ref | 0 tests/{01_pw => 01_PW}/102_PW_BPCG_GPU/INPUT | 0 tests/{01_pw => 01_PW}/102_PW_BPCG_GPU/KPT | 0 tests/{01_pw => 01_PW}/102_PW_BPCG_GPU/README | 0 tests/{01_pw => 01_PW}/102_PW_BPCG_GPU/STRU | 0 tests/{01_pw => 01_PW}/102_PW_BPCG_GPU/result.ref | 0 tests/{01_pw => 01_PW}/102_PW_BPCG_GPU/threshold | 0 tests/{01_pw => 01_PW}/102_PW_CG/INPUT | 0 tests/{01_pw => 01_PW}/102_PW_CG/KPT | 0 tests/{01_pw => 01_PW}/102_PW_CG/README | 0 tests/{01_pw => 01_PW}/102_PW_CG/STRU | 0 tests/{01_pw => 01_PW}/102_PW_CG/result.ref | 0 tests/{01_pw => 01_PW}/102_PW_CG_GPU/INPUT | 0 tests/{01_pw => 01_PW}/102_PW_CG_GPU/KPT | 0 tests/{01_pw => 01_PW}/102_PW_CG_GPU/README | 0 tests/{01_pw => 01_PW}/102_PW_CG_GPU/STRU | 0 tests/{01_pw => 01_PW}/102_PW_CG_GPU/result.ref | 0 tests/{01_pw => 01_PW}/102_PW_CG_GPU/threshold | 0 tests/{01_pw => 01_PW}/102_PW_DA_davidson/INPUT | 0 tests/{01_pw => 01_PW}/102_PW_DA_davidson/KPT | 0 tests/{01_pw => 01_PW}/102_PW_DA_davidson/README | 0 tests/{01_pw => 01_PW}/102_PW_DA_davidson/STRU | 0 .../{01_pw => 01_PW}/102_PW_DA_davidson/result.ref | 0 .../{01_pw => 01_PW}/102_PW_DA_davidson_GPU/INPUT | 0 tests/{01_pw => 01_PW}/102_PW_DA_davidson_GPU/KPT | 0 .../{01_pw => 01_PW}/102_PW_DA_davidson_GPU/README | 0 tests/{01_pw => 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tests/{01_pw => 01_PW}/102_PW_PINT_UKS/STRU | 0 tests/{01_pw => 01_PW}/102_PW_PINT_UKS/result.ref | 0 .../103_PW_15_CF_CS_S1_smallg/INPUT | 0 .../{01_pw => 01_PW}/103_PW_15_CF_CS_S1_smallg/KPT | 0 .../103_PW_15_CF_CS_S1_smallg/README | 0 .../103_PW_15_CF_CS_S1_smallg/STRU | 0 .../103_PW_15_CF_CS_S1_smallg/result.ref | 0 .../103_PW_15_CF_CS_S2_smallg/INPUT | 0 .../{01_pw => 01_PW}/103_PW_15_CF_CS_S2_smallg/KPT | 0 .../103_PW_15_CF_CS_S2_smallg/README | 0 .../103_PW_15_CF_CS_S2_smallg/STRU | 0 .../103_PW_15_CF_CS_S2_smallg/result.ref | 0 tests/{01_pw => 01_PW}/103_PW_15_CS_CF/INPUT | 0 tests/{01_pw => 01_PW}/103_PW_15_CS_CF/KPT | 0 tests/{01_pw => 01_PW}/103_PW_15_CS_CF/README | 0 tests/{01_pw => 01_PW}/103_PW_15_CS_CF/STRU | 0 tests/{01_pw => 01_PW}/103_PW_15_CS_CF/result.ref | 0 .../{01_pw => 01_PW}/103_PW_15_CS_CF_bspline/INPUT | 0 tests/{01_pw => 01_PW}/103_PW_15_CS_CF_bspline/KPT | 0 .../103_PW_15_CS_CF_bspline/README | 0 .../{01_pw => 01_PW}/103_PW_15_CS_CF_bspline/STRU | 0 .../103_PW_15_CS_CF_bspline/result.ref | 0 .../{01_pw => 01_PW}/103_PW_CF_CS_S1_smallg/INPUT | 0 tests/{01_pw => 01_PW}/103_PW_CF_CS_S1_smallg/KPT | 0 .../{01_pw => 01_PW}/103_PW_CF_CS_S1_smallg/README | 0 tests/{01_pw => 01_PW}/103_PW_CF_CS_S1_smallg/STRU | 0 .../103_PW_CF_CS_S1_smallg/result.ref | 0 .../{01_pw => 01_PW}/103_PW_CF_CS_S2_smallg/INPUT | 0 tests/{01_pw => 01_PW}/103_PW_CF_CS_S2_smallg/KPT | 0 .../{01_pw => 01_PW}/103_PW_CF_CS_S2_smallg/README | 0 tests/{01_pw => 01_PW}/103_PW_CF_CS_S2_smallg/STRU | 0 .../103_PW_CF_CS_S2_smallg/result.ref | 0 tests/{01_pw => 01_PW}/103_PW_OU_CS_CF/INPUT | 0 tests/{01_pw => 01_PW}/103_PW_OU_CS_CF/KPT | 0 tests/{01_pw => 01_PW}/103_PW_OU_CS_CF/README | 0 tests/{01_pw => 01_PW}/103_PW_OU_CS_CF/STRU | 0 tests/{01_pw => 01_PW}/103_PW_OU_CS_CF/check.out | 0 tests/{01_pw => 01_PW}/103_PW_OU_CS_CF/result.ref | 0 tests/{01_pw => 01_PW}/104_PW_AF_magnetic/INPUT | 0 tests/{01_pw => 01_PW}/104_PW_AF_magnetic/KPT | 0 tests/{01_pw => 01_PW}/104_PW_AF_magnetic/README | 0 tests/{01_pw => 01_PW}/104_PW_AF_magnetic/STRU | 0 .../{01_pw => 01_PW}/104_PW_AF_magnetic/result.ref | 0 tests/{01_pw => 01_PW}/104_PW_FM_magnetic/INPUT | 0 tests/{01_pw => 01_PW}/104_PW_FM_magnetic/KPT | 0 tests/{01_pw => 01_PW}/104_PW_FM_magnetic/README | 0 tests/{01_pw => 01_PW}/104_PW_FM_magnetic/STRU | 0 .../{01_pw => 01_PW}/104_PW_FM_magnetic/result.ref | 0 tests/{01_pw => 01_PW}/104_PW_NC/INPUT | 0 tests/{01_pw => 01_PW}/104_PW_NC/KPT | 0 tests/{01_pw => 01_PW}/104_PW_NC/README | 0 tests/{01_pw => 01_PW}/104_PW_NC/STRU | 0 tests/{01_pw => 01_PW}/104_PW_NC/result.ref | 0 tests/{01_pw => 01_PW}/105_PW_FD_smearing/INPUT | 0 tests/{01_pw => 01_PW}/105_PW_FD_smearing/KPT | 0 tests/{01_pw => 01_PW}/105_PW_FD_smearing/README | 0 tests/{01_pw => 01_PW}/105_PW_FD_smearing/STRU | 0 .../{01_pw => 01_PW}/105_PW_FD_smearing/result.ref | 0 tests/{01_pw => 01_PW}/105_PW_FX_smearing/INPUT | 0 tests/{01_pw => 01_PW}/105_PW_FX_smearing/KPT | 0 tests/{01_pw => 01_PW}/105_PW_FX_smearing/README | 0 tests/{01_pw => 01_PW}/105_PW_FX_smearing/STRU | 0 .../{01_pw => 01_PW}/105_PW_FX_smearing/result.ref | 0 tests/{01_pw => 01_PW}/105_PW_GA_smearing/INPUT | 0 tests/{01_pw => 01_PW}/105_PW_GA_smearing/KPT | 0 tests/{01_pw => 01_PW}/105_PW_GA_smearing/README | 0 tests/{01_pw => 01_PW}/105_PW_GA_smearing/STRU | 0 .../{01_pw => 01_PW}/105_PW_GA_smearing/result.ref | 0 tests/{01_pw => 01_PW}/105_PW_M2_smearing/INPUT | 0 tests/{01_pw => 01_PW}/105_PW_M2_smearing/KPT | 0 tests/{01_pw => 01_PW}/105_PW_M2_smearing/README | 0 tests/{01_pw => 01_PW}/105_PW_M2_smearing/STRU | 0 .../{01_pw => 01_PW}/105_PW_M2_smearing/result.ref | 0 tests/{01_pw => 01_PW}/105_PW_MP_smearing/INPUT | 0 tests/{01_pw => 01_PW}/105_PW_MP_smearing/KPT | 0 tests/{01_pw => 01_PW}/105_PW_MP_smearing/README | 0 tests/{01_pw => 01_PW}/105_PW_MP_smearing/STRU | 0 .../{01_pw => 01_PW}/105_PW_MP_smearing/result.ref | 0 tests/{01_pw => 01_PW}/105_PW_MV_smearing/INPUT | 0 tests/{01_pw => 01_PW}/105_PW_MV_smearing/KPT | 0 tests/{01_pw => 01_PW}/105_PW_MV_smearing/README | 0 tests/{01_pw => 01_PW}/105_PW_MV_smearing/STRU | 0 .../{01_pw => 01_PW}/105_PW_MV_smearing/result.ref | 0 .../{01_pw => 01_PW}/106_PW_BD_chargemixing/INPUT | 0 tests/{01_pw => 01_PW}/106_PW_BD_chargemixing/KPT | 0 .../{01_pw => 01_PW}/106_PW_BD_chargemixing/README | 0 tests/{01_pw => 01_PW}/106_PW_BD_chargemixing/STRU | 0 .../106_PW_BD_chargemixing/result.ref | 0 .../{01_pw => 01_PW}/106_PW_KK_chargemixing/INPUT | 0 tests/{01_pw => 01_PW}/106_PW_KK_chargemixing/KPT | 0 .../{01_pw => 01_PW}/106_PW_KK_chargemixing/README | 0 tests/{01_pw => 01_PW}/106_PW_KK_chargemixing/STRU | 0 .../106_PW_KK_chargemixing/result.ref | 0 .../{01_pw => 01_PW}/106_PW_PK_chargemixing/INPUT | 0 tests/{01_pw => 01_PW}/106_PW_PK_chargemixing/KPT | 0 .../{01_pw => 01_PW}/106_PW_PK_chargemixing/README | 0 tests/{01_pw => 01_PW}/106_PW_PK_chargemixing/STRU | 0 .../106_PW_PK_chargemixing/result.ref | 0 .../{01_pw => 01_PW}/106_PW_PL_chargemixing/INPUT | 0 tests/{01_pw => 01_PW}/106_PW_PL_chargemixing/KPT | 0 .../{01_pw => 01_PW}/106_PW_PL_chargemixing/README | 0 tests/{01_pw => 01_PW}/106_PW_PL_chargemixing/STRU | 0 .../106_PW_PL_chargemixing/result.ref | 0 .../{01_pw => 01_PW}/106_PW_PU_chargemixing/INPUT | 0 tests/{01_pw => 01_PW}/106_PW_PU_chargemixing/KPT | 0 .../{01_pw => 01_PW}/106_PW_PU_chargemixing/README | 0 tests/{01_pw => 01_PW}/106_PW_PU_chargemixing/STRU | 0 .../106_PW_PU_chargemixing/result.ref | 0 tests/{01_pw => 01_PW}/107_PW_CHG_mismatch/INPUT | 0 tests/{01_pw => 01_PW}/107_PW_CHG_mismatch/KPT | 0 tests/{01_pw => 01_PW}/107_PW_CHG_mismatch/README | 0 .../107_PW_CHG_mismatch/SPIN1_CHG.cube | 0 .../107_PW_CHG_mismatch/SPIN2_CHG.cube | 0 tests/{01_pw => 01_PW}/107_PW_CHG_mismatch/STRU | 0 .../107_PW_CHG_mismatch/result.ref | 0 tests/{01_pw => 01_PW}/107_PW_OBOD_MemSaver/INPUT | 0 tests/{01_pw => 01_PW}/107_PW_OBOD_MemSaver/KPT | 0 tests/{01_pw => 01_PW}/107_PW_OBOD_MemSaver/README | 0 .../107_PW_OBOD_MemSaver/SPIN1_CHG.cube | 0 tests/{01_pw => 01_PW}/107_PW_OBOD_MemSaver/STRU | 0 .../107_PW_OBOD_MemSaver/refBANDS_1.dat | 0 .../107_PW_OBOD_MemSaver/result.ref | 0 tests/{01_pw => 01_PW}/107_PW_OB_outputbands/INPUT | 0 tests/{01_pw => 01_PW}/107_PW_OB_outputbands/KPT | 0 .../{01_pw => 01_PW}/107_PW_OB_outputbands/README | 0 .../107_PW_OB_outputbands/SPIN1_CHG.cube | 0 tests/{01_pw => 01_PW}/107_PW_OB_outputbands/STRU | 0 .../107_PW_OB_outputbands/refBANDS_1.dat | 0 .../107_PW_OB_outputbands/result.ref | 0 tests/{01_pw => 01_PW}/107_PW_OD_outputdos/INPUT | 0 tests/{01_pw => 01_PW}/107_PW_OD_outputdos/KPT | 0 tests/{01_pw => 01_PW}/107_PW_OD_outputdos/README | 0 .../107_PW_OD_outputdos/SPIN1_CHG.cube | 0 tests/{01_pw => 01_PW}/107_PW_OD_outputdos/STRU | 0 .../107_PW_OD_outputdos/result.ref | 0 tests/{01_pw => 01_PW}/107_PW_OK/INPUT | 0 tests/{01_pw => 01_PW}/107_PW_OK/KPT | 0 tests/{01_pw => 01_PW}/107_PW_OK/README | 0 .../{01_pw => 01_PW}/107_PW_OK/SPIN1_CHG.cube.ref | 0 .../{01_pw => 01_PW}/107_PW_OK/SPIN1_TAU.cube.ref | 0 tests/{01_pw => 01_PW}/107_PW_OK/STRU | 0 tests/{01_pw => 01_PW}/107_PW_OK/result.ref | 0 tests/{01_pw => 01_PW}/107_PW_W90/INPUT | 0 tests/{01_pw => 01_PW}/107_PW_W90/KPT | 0 tests/{01_pw => 01_PW}/107_PW_W90/SPIN1_CHG.cube | 0 tests/{01_pw => 01_PW}/107_PW_W90/STRU | 0 tests/{01_pw => 01_PW}/107_PW_W90/diamond.amn | 0 tests/{01_pw => 01_PW}/107_PW_W90/diamond.eig | 0 tests/{01_pw => 01_PW}/107_PW_W90/diamond.mmn | 0 tests/{01_pw => 01_PW}/107_PW_W90/diamond.nnkp | 0 tests/{01_pw => 01_PW}/107_PW_W90/result.ref | 0 tests/{01_pw => 01_PW}/107_PW_outWfcPw/INPUT | 0 tests/{01_pw => 01_PW}/107_PW_outWfcPw/KPT | 0 tests/{01_pw => 01_PW}/107_PW_outWfcPw/README | 0 tests/{01_pw => 01_PW}/107_PW_outWfcPw/STRU | 0 tests/{01_pw => 01_PW}/107_PW_outWfcPw/result.ref | 0 tests/{01_pw => 01_PW}/107_PW_outWfcR/INPUT | 0 tests/{01_pw => 01_PW}/107_PW_outWfcR/KPT | 0 tests/{01_pw => 01_PW}/107_PW_outWfcR/README | 0 .../107_PW_outWfcR}/STRU | 0 tests/{01_pw => 01_PW}/107_PW_outWfcR/result.ref | 0 tests/{01_pw => 01_PW}/108_PW_RE/INPUT | 0 .../107_PW_outWfcPw_GPU => 01_PW/108_PW_RE}/KPT | 0 tests/{01_pw => 01_PW}/108_PW_RE/README | 0 tests/{01_pw => 01_PW}/108_PW_RE/STRU | 0 tests/{01_pw => 01_PW}/108_PW_RE/result.ref | 0 tests/{01_pw => 01_PW}/108_PW_RE_MB/INPUT | 0 .../107_PW_outWfcR_GPU => 01_PW/108_PW_RE_MB}/KPT | 0 tests/{01_pw => 01_PW}/108_PW_RE_MB/README | 0 tests/{01_pw => 01_PW}/108_PW_RE_MB/STRU | 0 tests/{01_pw => 01_PW}/108_PW_RE_MB/result.ref | 0 tests/{01_pw => 01_PW}/108_PW_RE_MB_NEW/INPUT | 0 .../108_PW_RE => 01_PW/108_PW_RE_MB_NEW}/KPT | 0 tests/{01_pw => 01_PW}/108_PW_RE_MB_NEW/README | 0 tests/{01_pw => 01_PW}/108_PW_RE_MB_NEW/STRU | 0 tests/{01_pw => 01_PW}/108_PW_RE_MB_NEW/result.ref | 0 tests/{01_pw => 01_PW}/108_PW_RE_MB_NEW/threshold | 0 tests/{01_pw => 01_PW}/108_PW_RE_MG/INPUT | 0 .../{01_pw/108_PW_RE_MB => 01_PW/108_PW_RE_MG}/KPT | 0 tests/{01_pw => 01_PW}/108_PW_RE_MG/README | 0 tests/{01_pw => 01_PW}/108_PW_RE_MG/STRU | 0 tests/{01_pw => 01_PW}/108_PW_RE_MG/result.ref | 0 tests/{01_pw => 01_PW}/108_PW_RE_NEW/INPUT | 0 .../108_PW_RE_MB_NEW => 01_PW/108_PW_RE_NEW}/KPT | 0 tests/{01_pw => 01_PW}/108_PW_RE_NEW/README | 0 tests/{01_pw => 01_PW}/108_PW_RE_NEW/STRU | 0 .../{01_pw => 01_PW}/108_PW_RE_NEW/STRU_ION1_D.ref | 0 tests/{01_pw => 01_PW}/108_PW_RE_NEW/result.ref | 0 tests/{01_pw => 01_PW}/108_PW_RE_PINT_RKS/INPUT | 0 .../108_PW_RE_MG => 01_PW/108_PW_RE_PINT_RKS}/KPT | 0 tests/{01_pw => 01_PW}/108_PW_RE_PINT_RKS/README | 0 tests/{01_pw => 01_PW}/108_PW_RE_PINT_RKS/STRU | 0 .../{01_pw => 01_PW}/108_PW_RE_PINT_RKS/result.ref | 0 tests/{01_pw => 01_PW}/109_PW_CR/INPUT | 0 tests/{01_pw/108_PW_RE_NEW => 01_PW/109_PW_CR}/KPT | 0 tests/{01_pw => 01_PW}/109_PW_CR/README | 0 tests/{01_pw => 01_PW}/109_PW_CR/STRU | 0 tests/{01_pw => 01_PW}/109_PW_CR/result.ref | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_a/INPUT | 0 .../109_PW_CR_fix_a}/KPT | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_a/README | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_a/STRU | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_a/result.ref | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_ab/INPUT | 0 .../109_PW_CR => 01_PW/109_PW_CR_fix_ab}/KPT | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_ab/README | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_ab/STRU | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_ab/result.ref | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_abc/INPUT | 0 .../109_PW_CR_fix_abc}/KPT | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_abc/README | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_abc/STRU | 0 .../{01_pw => 01_PW}/109_PW_CR_fix_abc/result.ref | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_ac/INPUT | 0 .../109_PW_CR_fix_ac}/KPT | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_ac/README | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_ac/STRU | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_ac/result.ref | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_b/INPUT | 0 .../109_PW_CR_fix_b}/KPT | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_b/README | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_b/STRU | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_b/result.ref | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_bc/INPUT | 0 .../109_PW_CR_fix_bc}/KPT | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_bc/README | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_bc/STRU | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_bc/result.ref | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_c/INPUT | 0 .../109_PW_CR_fix_b => 01_PW/109_PW_CR_fix_c}/KPT | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_c/README | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_c/STRU | 0 tests/{01_pw => 01_PW}/109_PW_CR_fix_c/result.ref | 0 tests/{01_pw => 01_PW}/109_PW_CR_moveatoms/INPUT | 0 .../109_PW_CR_moveatoms}/KPT | 0 tests/{01_pw => 01_PW}/109_PW_CR_moveatoms/README | 0 tests/{01_pw => 01_PW}/109_PW_CR_moveatoms/STRU | 0 .../109_PW_CR_moveatoms/result.ref | 0 tests/{01_pw => 01_PW}/110_PW_SY/INPUT | 0 .../{01_pw/109_PW_CR_fix_c => 01_PW/110_PW_SY}/KPT | 0 tests/{01_pw => 01_PW}/110_PW_SY/README | 0 tests/{01_pw => 01_PW}/110_PW_SY/STRU | 0 tests/{01_pw => 01_PW}/110_PW_SY/result.ref | 0 tests/{01_pw => 01_PW}/110_PW_SY_symmetry/INPUT | 0 .../110_PW_SY_symmetry}/KPT | 0 tests/{01_pw => 01_PW}/110_PW_SY_symmetry/README | 0 tests/{01_pw => 01_PW}/110_PW_SY_symmetry/STRU | 0 .../{01_pw => 01_PW}/110_PW_SY_symmetry/result.ref | 0 tests/{01_pw => 01_PW}/110_PW_SY_symmetry_6K/INPUT | 0 tests/{01_pw => 01_PW}/110_PW_SY_symmetry_6K/KPT | 0 .../{01_pw => 01_PW}/110_PW_SY_symmetry_6K/README | 0 tests/{01_pw => 01_PW}/110_PW_SY_symmetry_6K/STRU | 0 .../110_PW_SY_symmetry_6K/result.ref | 0 .../110_PW_SY_symmetry_6K/threshold | 0 .../{01_pw => 01_PW}/110_PW_SY_symmetry_LiRh/INPUT | 0 tests/{01_pw => 01_PW}/110_PW_SY_symmetry_LiRh/KPT | 0 .../110_PW_SY_symmetry_LiRh/README | 0 .../{01_pw => 01_PW}/110_PW_SY_symmetry_LiRh/STRU | 0 .../110_PW_SY_symmetry_LiRh/result.ref | 0 tests/{01_pw => 01_PW}/111_PW_S2_elec_add/INPUT | 0 .../110_PW_SY => 01_PW/111_PW_S2_elec_add}/KPT | 0 tests/{01_pw => 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03_NAO_multik}/201_NO_15_f_pseudopots/STRU (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_15_f_pseudopots/refElecStaticPot.cube (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_15_f_pseudopots/result.ref (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_15_pseudopots/INPUT (100%) rename tests/{06_rtTDDFT/601_NO_TDDFT_CO_occ => 03_NAO_multik/201_NO_15_pseudopots}/KPT (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_15_pseudopots/README (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_15_pseudopots/STRU (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_15_pseudopots/result.ref (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_15_pseudopots_kpar/INPUT (100%) rename tests/{06_rtTDDFT/601_NO_TDDFT_ETRS => 03_NAO_multik/201_NO_15_pseudopots_kpar}/KPT (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_15_pseudopots_kpar/README (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_15_pseudopots_kpar/STRU (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_15_pseudopots_kpar/result.ref (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_GTH_CF_CS_Si/INPUT (100%) rename tests/{01_pw/170_PW_MD_2O => 03_NAO_multik/201_NO_GTH_CF_CS_Si}/KPT (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_GTH_CF_CS_Si/README (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_GTH_CF_CS_Si/STRU (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_GTH_CF_CS_Si/result.ref (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_KP_15_CF_CS_Si/INPUT (100%) rename tests/{03_nao_multik/201_NO_15_f_pseudopots => 03_NAO_multik/201_NO_KP_15_CF_CS_Si}/KPT (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_KP_15_CF_CS_Si/README (100%) rename tests/{03_nao_multik => 03_NAO_multik}/201_NO_KP_15_CF_CS_Si/STRU (100%) rename 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04_LJ_DP}/701_LJ_Anderson/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_Anderson/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_Berendsen/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_Berendsen/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_Berendsen/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_Berendsen/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_FIRE/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_FIRE/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_FIRE/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_FIRE/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_Langevin/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_Langevin/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_Langevin/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_Langevin/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_MSST/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_MSST/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_MSST/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_MSST/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NHC_NVT/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NHC_NVT/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NHC_NVT/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NHC_NVT/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_none/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_none/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_none/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_none/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_xy/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_xy/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_xy/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_xy/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_xz/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_xz/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_xz/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_xz/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_yz/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_yz/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_yz/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_aniso_yz/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_iso/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_iso/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_iso/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_iso/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_tri/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_tri/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/701_LJ_NPT_tri/STRU 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=> 04_LJ_DP}/701_LJ_rescaling/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/702_DP_Al/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/702_DP_Al/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/702_DP_Al/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/702_DP_Al/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/703_LJ_RE_rule1/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/703_LJ_RE_rule1/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/703_LJ_RE_rule1/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/703_LJ_RE_rule1/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/704_LJ_CR_multi_ele/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/704_LJ_CR_multi_ele/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/704_LJ_CR_multi_ele/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/704_LJ_CR_multi_ele/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/705_LJ_single_rule2/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/705_LJ_single_rule2/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/705_LJ_single_rule2/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/705_LJ_single_rule2/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/706_LJ_RE_stop/EXIT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/706_LJ_RE_stop/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/706_LJ_RE_stop/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/706_LJ_RE_stop/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/706_LJ_RE_stop/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/707_LJ_dry_run/INPUT (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/707_LJ_dry_run/README (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/707_LJ_dry_run/STRU (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/707_LJ_dry_run/result.ref (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/CASES_CPU.txt (100%) rename tests/{05_LJ_DP => 04_LJ_DP}/CMakeLists.txt (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_KP_TDDFT/INPUT (100%) rename tests/{04_EXX/503_NO_KP_S4_HSE => 05_rtTDDFT/601_NO_KP_TDDFT}/KPT (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_KP_TDDFT/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_KP_TDDFT/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT/INPUT (100%) rename tests/{07_DeePKS/101_PW_ORB_deepks_d => 05_rtTDDFT/601_NO_TDDFT}/KPT (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_CH/INPUT (100%) rename tests/{04_EXX/506_NO_KP_MD_HSE => 05_rtTDDFT/601_NO_TDDFT_CH}/KPT (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_CH/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_CH/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_CO/INPUT (100%) rename tests/{07_DeePKS/101_PW_ORB_deepks_p => 05_rtTDDFT/601_NO_TDDFT_CO}/KPT (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_CO/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_CO/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_CO/threshold (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_CO_occ/INPUT (100%) rename tests/{07_DeePKS/101_PW_ORB_deepks_s => 05_rtTDDFT/601_NO_TDDFT_CO_occ}/KPT (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_CO_occ/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_CO_occ/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_CO_occ/threshold (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_DIR/INPUT (100%) rename tests/{04_EXX/507_NO_KP_CR_HSE => 05_rtTDDFT/601_NO_TDDFT_DIR}/KPT (100%) mode change 100644 => 100755 rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_DIR/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_DIR/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_EDM/INPUT (100%) rename tests/{04_EXX/556_NO_KP_OXC => 05_rtTDDFT/601_NO_TDDFT_EDM}/KPT (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_EDM/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_EDM/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_ETRS/INPUT (100%) rename tests/{07_DeePKS/102_NO_GO_deepks_md => 05_rtTDDFT/601_NO_TDDFT_ETRS}/KPT (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_ETRS/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_ETRS/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_HEAV/INPUT (100%) rename tests/{06_rtTDDFT/601_NO_KP_TDDFT => 05_rtTDDFT/601_NO_TDDFT_HEAV}/KPT (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_HEAV/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_HEAV/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_HHG/INPUT (100%) rename tests/{06_rtTDDFT/601_NO_TDDFT_DIR => 05_rtTDDFT/601_NO_TDDFT_HHG}/KPT (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_HHG/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_HHG/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_O3/INPUT (100%) rename tests/{07_DeePKS/102_NO_GO_deepks_nscf => 05_rtTDDFT/601_NO_TDDFT_O3}/KPT (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_O3/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_O3/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_TRAP/INPUT (100%) rename tests/{06_rtTDDFT/601_NO_TDDFT_EDM => 05_rtTDDFT/601_NO_TDDFT_TRAP}/KPT (100%) mode change 100644 => 100755 rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_TRAP/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_TRAP/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_TRI/INPUT (100%) rename tests/{06_rtTDDFT/601_NO_TDDFT_HEAV => 05_rtTDDFT/601_NO_TDDFT_TRI}/KPT (100%) mode change 100644 => 100755 rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_TRI/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_TRI/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_Taylor/INPUT (100%) rename tests/{07_DeePKS/102_NO_GO_deepks_relax => 05_rtTDDFT/601_NO_TDDFT_Taylor}/KPT (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_Taylor/README (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_Taylor/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_Taylor/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_current/INPUT (100%) rename tests/{07_DeePKS/102_NO_GO_deepks_scf => 05_rtTDDFT/601_NO_TDDFT_current}/KPT (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_current/README (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_current/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_current/refcurrent_total.dat (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_current/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_restart/INPUT (100%) rename tests/{07_DeePKS/103_NO_GO_deepks_bandgap => 05_rtTDDFT/601_NO_TDDFT_restart}/KPT (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_restart/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_restart/restart/Restart_md.dat (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_restart/restart/STRU_MD_5 (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_restart/restart/WFC_NAO_K1.txt (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_restart/restart/kpoints (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_restart/result.ref (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_vel_H2/INPUT (100%) rename tests/{07_DeePKS/103_NO_GO_deepks_basic => 05_rtTDDFT/601_NO_TDDFT_vel_H2}/KPT (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_vel_H2/README (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_vel_H2/STRU (100%) rename tests/{06_rtTDDFT => 05_rtTDDFT}/601_NO_TDDFT_vel_H2/refcurrent_total.dat (100%) rename tests/{06_rtTDDFT => 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07_OFDFT}/905_OF_FFT_fullpwdim_1/STRU (100%) rename tests/{09_OFDFT => 07_OFDFT}/905_OF_FFT_fullpwdim_1/result.ref (100%) rename tests/{09_OFDFT => 07_OFDFT}/905_OF_FFT_fullpwdim_2/INPUT (100%) rename tests/{09_OFDFT/905_OF_FFT_fullpw_off => 07_OFDFT/905_OF_FFT_fullpwdim_2}/KPT (100%) rename tests/{09_OFDFT => 07_OFDFT}/905_OF_FFT_fullpwdim_2/README (100%) rename tests/{09_OFDFT => 07_OFDFT}/905_OF_FFT_fullpwdim_2/STRU (100%) rename tests/{09_OFDFT => 07_OFDFT}/905_OF_FFT_fullpwdim_2/result.ref (100%) rename tests/{09_OFDFT => 07_OFDFT}/906_OF_LibxcPBE/INPUT (100%) rename tests/{09_OFDFT/905_OF_FFT_fullpwdim_1 => 07_OFDFT/906_OF_LibxcPBE}/KPT (100%) rename tests/{09_OFDFT => 07_OFDFT}/906_OF_LibxcPBE/README (100%) rename tests/{09_OFDFT => 07_OFDFT}/906_OF_LibxcPBE/STRU (100%) rename tests/{09_OFDFT => 07_OFDFT}/906_OF_LibxcPBE/result.ref (100%) rename tests/{09_OFDFT => 07_OFDFT}/907_OF_LPS/INPUT (100%) rename tests/{09_OFDFT/905_OF_FFT_fullpwdim_2 => 07_OFDFT/907_OF_LPS}/KPT (100%) 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08_EXX}/504_NO_GO_S1_HSE_loop0/result.ref (100%) rename tests/{04_EXX => 08_EXX}/505_NO_GO_RE_HSE/INPUT (100%) rename tests/{11_pw_GPU/930_NO_BI2SE2CU2O2_k_GPU => 08_EXX/505_NO_GO_RE_HSE}/KPT (100%) rename tests/{04_EXX => 08_EXX}/505_NO_GO_RE_HSE/README (100%) rename tests/{04_EXX => 08_EXX}/505_NO_GO_RE_HSE/STRU (100%) rename tests/{04_EXX => 08_EXX}/505_NO_GO_RE_HSE/result.ref (100%) rename tests/{04_EXX => 08_EXX}/506_NO_KP_MD_HSE/INPUT (100%) rename tests/{08_SDFT/186_PW_SDOS_MALL => 08_EXX/506_NO_KP_MD_HSE}/KPT (100%) rename tests/{04_EXX => 08_EXX}/506_NO_KP_MD_HSE/README (100%) rename tests/{04_EXX => 08_EXX}/506_NO_KP_MD_HSE/STRU (100%) rename tests/{04_EXX => 08_EXX}/506_NO_KP_MD_HSE/result.ref (100%) rename tests/{04_EXX => 08_EXX}/507_NO_KP_CR_HSE/INPUT (100%) rename tests/{07_DeePKS/103_NO_KP_deepks_basic => 08_EXX/507_NO_KP_CR_HSE}/KPT (100%) rename tests/{04_EXX => 08_EXX}/507_NO_KP_CR_HSE/README (100%) rename tests/{04_EXX => 08_EXX}/507_NO_KP_CR_HSE/STRU (100%) rename tests/{04_EXX => 08_EXX}/507_NO_KP_CR_HSE/result.ref (100%) rename tests/{04_EXX => 08_EXX}/507_NO_KP_CR_HSE/threshold (100%) rename tests/{04_EXX => 08_EXX}/508_NO_KP_HSE_symm/INPUT (100%) rename tests/{04_EXX => 08_EXX}/508_NO_KP_HSE_symm/KPT (100%) rename tests/{04_EXX => 08_EXX}/508_NO_KP_HSE_symm/README (100%) rename tests/{04_EXX => 08_EXX}/508_NO_KP_HSE_symm/STRU (100%) rename tests/{04_EXX => 08_EXX}/508_NO_KP_HSE_symm/result.ref (100%) rename tests/{04_EXX => 08_EXX}/508_NO_KP_HSE_symm/threshold (100%) rename tests/{04_EXX => 08_EXX}/509_NO_KP_HSE_comp/INPUT (100%) rename tests/{04_EXX => 08_EXX}/509_NO_KP_HSE_comp/KPT (100%) rename tests/{04_EXX => 08_EXX}/509_NO_KP_HSE_comp/README (100%) rename tests/{04_EXX => 08_EXX}/509_NO_KP_HSE_comp/STRU (100%) rename tests/{04_EXX => 08_EXX}/509_NO_KP_HSE_comp/result.ref (100%) rename tests/{04_EXX => 08_EXX}/510_NO_KP_HF/INPUT (100%) rename tests/{04_EXX => 08_EXX}/510_NO_KP_HF/KPT (100%) rename tests/{04_EXX => 08_EXX}/510_NO_KP_HF/README (100%) rename tests/{04_EXX => 08_EXX}/510_NO_KP_HF/STRU (100%) rename tests/{04_EXX => 08_EXX}/510_NO_KP_HF/result.ref (100%) rename tests/{04_EXX => 08_EXX}/511_NO_KP_PBE0/INPUT (100%) rename tests/{04_EXX => 08_EXX}/511_NO_KP_PBE0/KPT (100%) rename tests/{04_EXX => 08_EXX}/511_NO_KP_PBE0/README (100%) rename tests/{04_EXX => 08_EXX}/511_NO_KP_PBE0/STRU (100%) rename tests/{04_EXX => 08_EXX}/511_NO_KP_PBE0/result.ref (100%) rename tests/{04_EXX => 08_EXX}/551_NO_GO_LR/INPUT (100%) rename tests/{04_EXX => 08_EXX}/551_NO_GO_LR/README (100%) rename tests/{04_EXX => 08_EXX}/551_NO_GO_LR/STRU (100%) rename tests/{04_EXX => 08_EXX}/551_NO_GO_LR/result.ref (100%) rename tests/{04_EXX => 08_EXX}/552_NO_GO_LR_PBE/INPUT (100%) rename tests/{04_EXX => 08_EXX}/552_NO_GO_LR_PBE/README (100%) rename tests/{04_EXX => 08_EXX}/552_NO_GO_LR_PBE/STRU (100%) rename tests/{04_EXX => 08_EXX}/552_NO_GO_LR_PBE/result.ref (100%) rename tests/{04_EXX => 08_EXX}/553_NO_GO_LR_HF/INPUT (100%) rename tests/{04_EXX => 08_EXX}/553_NO_GO_LR_HF/README (100%) rename tests/{04_EXX => 08_EXX}/553_NO_GO_LR_HF/STRU (100%) rename tests/{04_EXX => 08_EXX}/553_NO_GO_LR_HF/result.ref (100%) rename tests/{04_EXX => 08_EXX}/554_NO_GO_ULR_HF/INPUT (100%) rename tests/{04_EXX => 08_EXX}/554_NO_GO_ULR_HF/README (100%) rename tests/{04_EXX => 08_EXX}/554_NO_GO_ULR_HF/STRU (100%) rename tests/{04_EXX => 08_EXX}/554_NO_GO_ULR_HF/result.ref (100%) rename tests/{04_EXX => 08_EXX}/555_NO_KP_LR/INPUT (100%) rename tests/{04_EXX => 08_EXX}/555_NO_KP_LR/KPT (100%) rename tests/{04_EXX => 08_EXX}/555_NO_KP_LR/README (100%) rename tests/{04_EXX => 08_EXX}/555_NO_KP_LR/STRU (100%) rename tests/{04_EXX => 08_EXX}/555_NO_KP_LR/result.ref (100%) rename tests/{04_EXX => 08_EXX}/556_NO_KP_OXC/INPUT (100%) rename tests/{08_SDFT/185_PW_SDFT_10S_METHD2 => 08_EXX/556_NO_KP_OXC}/KPT (100%) rename tests/{04_EXX => 08_EXX}/556_NO_KP_OXC/README (100%) rename tests/{04_EXX => 08_EXX}/556_NO_KP_OXC/STRU (100%) rename tests/{04_EXX => 08_EXX}/556_NO_KP_OXC/k-1-Vxc.ref (100%) rename tests/{04_EXX => 08_EXX}/556_NO_KP_OXC/kinetic_out.ref (100%) rename tests/{04_EXX => 08_EXX}/556_NO_KP_OXC/result.ref (100%) rename tests/{04_EXX => 08_EXX}/556_NO_KP_OXC/vhartree_out.ref (100%) rename tests/{04_EXX => 08_EXX}/556_NO_KP_OXC/vpp_local_out.ref (100%) rename tests/{04_EXX => 08_EXX}/556_NO_KP_OXC/vpp_nonlocal_out.ref (100%) rename tests/{04_EXX => 08_EXX}/556_NO_KP_OXC/vxc_out.ref (100%) rename tests/{04_EXX => 08_EXX}/CASES_CPU.txt (100%) rename tests/{04_EXX => 08_EXX}/CMakeLists.txt (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/E_delta_bands_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/E_delta_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/F_delta_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/INPUT (100%) rename tests/{11_pw_GPU/931_NO_H20_GPU => 09_DeePKS/100_NO_GO_deepks_UT}/KPT (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/STRU (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/S_I_mu_alpha_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/descriptor_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/dm (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/dphialpha_x_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/dphialpha_y_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/dphialpha_z_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmepsl_0_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmepsl_1_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmepsl_2_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmepsl_3_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmepsl_4_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmepsl_5_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmx_0_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmx_1_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmx_2_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmx_3_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmx_4_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmy_0_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmy_1_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmy_2_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmy_3_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmy_4_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmz_0_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmz_1_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmz_2_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmz_3_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gdmz_4_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gedm_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gvepsl_0_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gvepsl_1_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gvepsl_2_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gvepsl_3_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gvepsl_4_ref.dat (100%) rename tests/{07_DeePKS => 09_DeePKS}/100_NO_GO_deepks_UT/gvepsl_5_ref.dat (100%) rename tests/{07_DeePKS => 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rename tests/{integrate/814_PW_LT_triclinic => 11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU}/KPT (100%) rename tests/{11_pw_GPU => 11_PW_GPU}/934_NO_Si2_tzdp_ns2_GPU/STRU (100%) rename tests/{11_pw_GPU => 11_PW_GPU}/934_NO_Si2_tzdp_ns2_GPU/result.ref (100%) rename tests/{11_pw_GPU => 11_PW_GPU}/935_NO_Si2_tzdp_ns2_k_GPU/INPUT (100%) rename tests/{integrate/922_NO_FeBiTe => 11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU}/KPT (100%) mode change 100755 => 100644 rename tests/{11_pw_GPU => 11_PW_GPU}/935_NO_Si2_tzdp_ns2_k_GPU/STRU (100%) rename tests/{11_pw_GPU => 11_PW_GPU}/935_NO_Si2_tzdp_ns2_k_GPU/result.ref (100%) diff --git a/source/module_lr/lr_spectrum.cpp b/source/module_lr/lr_spectrum.cpp index 5815d7b201..d787718eff 100644 --- a/source/module_lr/lr_spectrum.cpp +++ b/source/module_lr/lr_spectrum.cpp @@ -195,9 +195,15 @@ void LR::LR_Spectrum::optical_absorption_method1(const std::vector& f // = -4*pi/V * oscilator_strength * Im[1/[(w+i\eta)^2-\Omega_S^2]] std::vector& osc = this->oscillator_strength_; std::ofstream ofs(PARAM.globalv.global_out_dir + "absorption.dat"); - if (GlobalV::MY_RANK == 0) { ofs << "Frequency (eV) | wave length(nm) | Absorption (a.u.)" << std::endl; } + + if (GlobalV::MY_RANK == 0) + { + ofs << "Frequency (eV) | wave length(nm) | Absorption (a.u.)" << std::endl; + } + double FourPI_div_c = ModuleBase::FOUR_PI / 137.036; double fac = 4 * M_PI / ucell.omega * ModuleBase::e2 / this->nk; // e2 for Ry to Hartree in the denominator + for (int f = 0;f < freq.size();++f) { std::complex f_complex = std::complex(freq[f], eta); @@ -297,4 +303,4 @@ void LR::LR_Spectrum::write_transition_dipole(const std::string& filename) } template class LR::LR_Spectrum; -template class LR::LR_Spectrum>; \ No newline at end of file +template class LR::LR_Spectrum>; diff --git a/tests/01_pw/101_PW_15/INPUT b/tests/01_PW/101_PW_15/INPUT similarity index 100% rename from tests/01_pw/101_PW_15/INPUT rename to tests/01_PW/101_PW_15/INPUT diff --git a/tests/01_pw/101_PW_15/KPT 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a/tests/07_DeePKS/102_NO_GO_deepks_nscf/KPT b/tests/05_rtTDDFT/601_NO_TDDFT_O3/KPT similarity index 100% rename from tests/07_DeePKS/102_NO_GO_deepks_nscf/KPT rename to tests/05_rtTDDFT/601_NO_TDDFT_O3/KPT diff --git a/tests/06_rtTDDFT/601_NO_TDDFT_O3/STRU b/tests/05_rtTDDFT/601_NO_TDDFT_O3/STRU similarity index 100% rename from tests/06_rtTDDFT/601_NO_TDDFT_O3/STRU rename to tests/05_rtTDDFT/601_NO_TDDFT_O3/STRU diff --git a/tests/06_rtTDDFT/601_NO_TDDFT_O3/result.ref b/tests/05_rtTDDFT/601_NO_TDDFT_O3/result.ref similarity index 100% rename from tests/06_rtTDDFT/601_NO_TDDFT_O3/result.ref rename to tests/05_rtTDDFT/601_NO_TDDFT_O3/result.ref diff --git a/tests/06_rtTDDFT/601_NO_TDDFT_TRAP/INPUT b/tests/05_rtTDDFT/601_NO_TDDFT_TRAP/INPUT similarity index 100% rename from tests/06_rtTDDFT/601_NO_TDDFT_TRAP/INPUT rename to tests/05_rtTDDFT/601_NO_TDDFT_TRAP/INPUT diff --git a/tests/06_rtTDDFT/601_NO_TDDFT_EDM/KPT b/tests/05_rtTDDFT/601_NO_TDDFT_TRAP/KPT old mode 100644 new mode 100755 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a/tests/08_SDFT/186_PW_SKG_10D10S/STRU b/tests/06_SDFT/186_PW_SKG_10D10S/STRU similarity index 100% rename from tests/08_SDFT/186_PW_SKG_10D10S/STRU rename to tests/06_SDFT/186_PW_SKG_10D10S/STRU diff --git a/tests/08_SDFT/186_PW_SKG_10D10S/refOnsager.txt b/tests/06_SDFT/186_PW_SKG_10D10S/refOnsager.txt similarity index 100% rename from tests/08_SDFT/186_PW_SKG_10D10S/refOnsager.txt rename to tests/06_SDFT/186_PW_SKG_10D10S/refOnsager.txt diff --git a/tests/08_SDFT/186_PW_SKG_10D10S/result.ref b/tests/06_SDFT/186_PW_SKG_10D10S/result.ref similarity index 100% rename from tests/08_SDFT/186_PW_SKG_10D10S/result.ref rename to tests/06_SDFT/186_PW_SKG_10D10S/result.ref diff --git a/tests/08_SDFT/186_PW_SKG_ALL/INPUT b/tests/06_SDFT/186_PW_SKG_ALL/INPUT similarity index 100% rename from tests/08_SDFT/186_PW_SKG_ALL/INPUT rename to tests/06_SDFT/186_PW_SKG_ALL/INPUT diff --git a/tests/08_SDFT/184_PW_BNDPAR_SDFT_5D10S/KPT b/tests/06_SDFT/186_PW_SKG_ALL/KPT similarity index 100% rename from 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b/tests/06_SDFT/186_PW_SKG_MALL_GPU/INPUT similarity index 100% rename from tests/08_SDFT/186_PW_SKG_MALL_GPU/INPUT rename to tests/06_SDFT/186_PW_SKG_MALL_GPU/INPUT diff --git a/tests/08_SDFT/184_PW_BPCG_SDFT_5D11S/KPT b/tests/06_SDFT/186_PW_SKG_MALL_GPU/KPT similarity index 100% rename from tests/08_SDFT/184_PW_BPCG_SDFT_5D11S/KPT rename to tests/06_SDFT/186_PW_SKG_MALL_GPU/KPT diff --git a/tests/08_SDFT/186_PW_SKG_MALL_GPU/README b/tests/06_SDFT/186_PW_SKG_MALL_GPU/README similarity index 100% rename from tests/08_SDFT/186_PW_SKG_MALL_GPU/README rename to tests/06_SDFT/186_PW_SKG_MALL_GPU/README diff --git a/tests/08_SDFT/186_PW_SKG_MALL_GPU/STRU b/tests/06_SDFT/186_PW_SKG_MALL_GPU/STRU similarity index 100% rename from tests/08_SDFT/186_PW_SKG_MALL_GPU/STRU rename to tests/06_SDFT/186_PW_SKG_MALL_GPU/STRU diff --git a/tests/08_SDFT/186_PW_SKG_MALL_GPU/refOnsager.txt b/tests/06_SDFT/186_PW_SKG_MALL_GPU/refOnsager.txt similarity index 100% rename from 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diff --git a/tests/08_SDFT/186_PW_SNLKG_10D10S/STRU b/tests/06_SDFT/186_PW_SNLKG_10D10S/STRU similarity index 100% rename from tests/08_SDFT/186_PW_SNLKG_10D10S/STRU rename to tests/06_SDFT/186_PW_SNLKG_10D10S/STRU diff --git a/tests/08_SDFT/186_PW_SNLKG_10D10S/refOnsager.txt b/tests/06_SDFT/186_PW_SNLKG_10D10S/refOnsager.txt similarity index 100% rename from tests/08_SDFT/186_PW_SNLKG_10D10S/refOnsager.txt rename to tests/06_SDFT/186_PW_SNLKG_10D10S/refOnsager.txt diff --git a/tests/08_SDFT/186_PW_SNLKG_10D10S/result.ref b/tests/06_SDFT/186_PW_SNLKG_10D10S/result.ref similarity index 100% rename from tests/08_SDFT/186_PW_SNLKG_10D10S/result.ref rename to tests/06_SDFT/186_PW_SNLKG_10D10S/result.ref diff --git a/tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/INPUT b/tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/INPUT similarity index 100% rename from tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/INPUT rename to tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/INPUT diff --git a/tests/08_SDFT/186_PW_SKG_ALL/KPT b/tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/KPT similarity index 100% rename from tests/08_SDFT/186_PW_SKG_ALL/KPT rename to tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/KPT diff --git a/tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/README b/tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/README similarity index 100% rename from tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/README rename to tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/README diff --git a/tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/STRU b/tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/STRU similarity index 100% rename from tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/STRU rename to tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/STRU diff --git a/tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/result.ref b/tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/result.ref similarity index 100% rename from tests/08_SDFT/187_PW_MD_SDFT_ALL_GPU/result.ref rename to tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/result.ref diff --git a/tests/08_SDFT/187_PW_SDFT_ALL_GPU/INPUT b/tests/06_SDFT/187_PW_SDFT_ALL_GPU/INPUT similarity index 100% rename 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a/tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/INPUT b/tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/INPUT similarity index 100% rename from tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/INPUT rename to tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/INPUT diff --git a/tests/08_SDFT/186_PW_SKG_MALL_GPU/KPT b/tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/KPT similarity index 100% rename from tests/08_SDFT/186_PW_SKG_MALL_GPU/KPT rename to tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/KPT diff --git a/tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/README b/tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/README similarity index 100% rename from tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/README rename to tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/README diff --git a/tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/STRU b/tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/STRU similarity index 100% rename from tests/08_SDFT/187_PW_SDFT_MALL_BPCG_GPU/STRU rename to tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/STRU diff --git 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a/tests/09_OFDFT/902_OF_KE_TF+/INPUT b/tests/07_OFDFT/902_OF_KE_TF+/INPUT similarity index 100% rename from tests/09_OFDFT/902_OF_KE_TF+/INPUT rename to tests/07_OFDFT/902_OF_KE_TF+/INPUT diff --git a/tests/09_OFDFT/902_OF_KE_LKT/KPT b/tests/07_OFDFT/902_OF_KE_TF+/KPT similarity index 100% rename from tests/09_OFDFT/902_OF_KE_LKT/KPT rename to tests/07_OFDFT/902_OF_KE_TF+/KPT diff --git a/tests/09_OFDFT/902_OF_KE_TF+/README b/tests/07_OFDFT/902_OF_KE_TF+/README similarity index 100% rename from tests/09_OFDFT/902_OF_KE_TF+/README rename to tests/07_OFDFT/902_OF_KE_TF+/README diff --git a/tests/09_OFDFT/902_OF_KE_TF+/STRU b/tests/07_OFDFT/902_OF_KE_TF+/STRU similarity index 100% rename from tests/09_OFDFT/902_OF_KE_TF+/STRU rename to tests/07_OFDFT/902_OF_KE_TF+/STRU diff --git a/tests/09_OFDFT/902_OF_KE_TF+/result.ref b/tests/07_OFDFT/902_OF_KE_TF+/result.ref similarity index 100% rename from tests/09_OFDFT/902_OF_KE_TF+/result.ref rename to tests/07_OFDFT/902_OF_KE_TF+/result.ref diff 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a/tests/09_OFDFT/902_OF_KE_WT/INPUT b/tests/07_OFDFT/902_OF_KE_WT/INPUT similarity index 100% rename from tests/09_OFDFT/902_OF_KE_WT/INPUT rename to tests/07_OFDFT/902_OF_KE_WT/INPUT diff --git a/tests/09_OFDFT/902_OF_KE_TF+/KPT b/tests/07_OFDFT/902_OF_KE_WT/KPT similarity index 100% rename from tests/09_OFDFT/902_OF_KE_TF+/KPT rename to tests/07_OFDFT/902_OF_KE_WT/KPT diff --git a/tests/09_OFDFT/902_OF_KE_WT/README b/tests/07_OFDFT/902_OF_KE_WT/README similarity index 100% rename from tests/09_OFDFT/902_OF_KE_WT/README rename to tests/07_OFDFT/902_OF_KE_WT/README diff --git a/tests/09_OFDFT/902_OF_KE_WT/STRU b/tests/07_OFDFT/902_OF_KE_WT/STRU similarity index 100% rename from tests/09_OFDFT/902_OF_KE_WT/STRU rename to tests/07_OFDFT/902_OF_KE_WT/STRU diff --git a/tests/09_OFDFT/902_OF_KE_WT/result.ref b/tests/07_OFDFT/902_OF_KE_WT/result.ref similarity index 100% rename from tests/09_OFDFT/902_OF_KE_WT/result.ref rename to tests/07_OFDFT/902_OF_KE_WT/result.ref diff --git a/tests/09_OFDFT/902_OF_KE_vW/INPUT b/tests/07_OFDFT/902_OF_KE_vW/INPUT similarity index 100% rename from tests/09_OFDFT/902_OF_KE_vW/INPUT rename to tests/07_OFDFT/902_OF_KE_vW/INPUT diff --git a/tests/09_OFDFT/902_OF_KE_TF/KPT b/tests/07_OFDFT/902_OF_KE_vW/KPT similarity index 100% rename from tests/09_OFDFT/902_OF_KE_TF/KPT rename to tests/07_OFDFT/902_OF_KE_vW/KPT diff --git a/tests/09_OFDFT/902_OF_KE_vW/README b/tests/07_OFDFT/902_OF_KE_vW/README similarity index 100% rename from tests/09_OFDFT/902_OF_KE_vW/README rename to tests/07_OFDFT/902_OF_KE_vW/README diff --git a/tests/09_OFDFT/902_OF_KE_vW/STRU b/tests/07_OFDFT/902_OF_KE_vW/STRU similarity index 100% rename from tests/09_OFDFT/902_OF_KE_vW/STRU rename to tests/07_OFDFT/902_OF_KE_vW/STRU diff --git a/tests/09_OFDFT/902_OF_KE_vW/result.ref b/tests/07_OFDFT/902_OF_KE_vW/result.ref similarity index 100% rename from tests/09_OFDFT/902_OF_KE_vW/result.ref rename to tests/07_OFDFT/902_OF_KE_vW/result.ref diff --git a/tests/09_OFDFT/903_OF_TF_weight/INPUT b/tests/07_OFDFT/903_OF_TF_weight/INPUT similarity index 100% rename from tests/09_OFDFT/903_OF_TF_weight/INPUT rename to tests/07_OFDFT/903_OF_TF_weight/INPUT diff --git a/tests/09_OFDFT/902_OF_KE_WT/KPT b/tests/07_OFDFT/903_OF_TF_weight/KPT similarity index 100% rename from tests/09_OFDFT/902_OF_KE_WT/KPT rename to tests/07_OFDFT/903_OF_TF_weight/KPT diff --git a/tests/09_OFDFT/903_OF_TF_weight/README b/tests/07_OFDFT/903_OF_TF_weight/README similarity index 100% rename from tests/09_OFDFT/903_OF_TF_weight/README rename to tests/07_OFDFT/903_OF_TF_weight/README diff --git a/tests/09_OFDFT/903_OF_TF_weight/STRU b/tests/07_OFDFT/903_OF_TF_weight/STRU similarity index 100% rename from tests/09_OFDFT/903_OF_TF_weight/STRU rename to tests/07_OFDFT/903_OF_TF_weight/STRU diff --git a/tests/09_OFDFT/903_OF_TF_weight/result.ref b/tests/07_OFDFT/903_OF_TF_weight/result.ref similarity index 100% rename from tests/09_OFDFT/903_OF_TF_weight/result.ref rename to tests/07_OFDFT/903_OF_TF_weight/result.ref diff --git a/tests/09_OFDFT/903_OF_WT_HOLD/INPUT b/tests/07_OFDFT/903_OF_WT_HOLD/INPUT similarity index 100% rename from tests/09_OFDFT/903_OF_WT_HOLD/INPUT rename to tests/07_OFDFT/903_OF_WT_HOLD/INPUT diff --git a/tests/09_OFDFT/902_OF_KE_vW/KPT b/tests/07_OFDFT/903_OF_WT_HOLD/KPT similarity index 100% rename from tests/09_OFDFT/902_OF_KE_vW/KPT rename to tests/07_OFDFT/903_OF_WT_HOLD/KPT diff --git a/tests/09_OFDFT/903_OF_WT_HOLD/README b/tests/07_OFDFT/903_OF_WT_HOLD/README similarity index 100% rename from tests/09_OFDFT/903_OF_WT_HOLD/README rename to tests/07_OFDFT/903_OF_WT_HOLD/README diff --git a/tests/09_OFDFT/903_OF_WT_HOLD/STRU b/tests/07_OFDFT/903_OF_WT_HOLD/STRU similarity index 100% rename from tests/09_OFDFT/903_OF_WT_HOLD/STRU rename to tests/07_OFDFT/903_OF_WT_HOLD/STRU diff --git a/tests/09_OFDFT/903_OF_WT_HOLD/result.ref b/tests/07_OFDFT/903_OF_WT_HOLD/result.ref similarity index 100% rename from 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similarity index 100% rename from tests/09_OFDFT/903_OF_WT_RHO0/result.ref rename to tests/07_OFDFT/903_OF_WT_RHO0/result.ref diff --git a/tests/09_OFDFT/903_OF_WT_alphabeta/INPUT b/tests/07_OFDFT/903_OF_WT_alphabeta/INPUT similarity index 100% rename from tests/09_OFDFT/903_OF_WT_alphabeta/INPUT rename to tests/07_OFDFT/903_OF_WT_alphabeta/INPUT diff --git a/tests/09_OFDFT/903_OF_WT_HOLD/KPT b/tests/07_OFDFT/903_OF_WT_alphabeta/KPT similarity index 100% rename from tests/09_OFDFT/903_OF_WT_HOLD/KPT rename to tests/07_OFDFT/903_OF_WT_alphabeta/KPT diff --git a/tests/09_OFDFT/903_OF_WT_alphabeta/README b/tests/07_OFDFT/903_OF_WT_alphabeta/README similarity index 100% rename from tests/09_OFDFT/903_OF_WT_alphabeta/README rename to tests/07_OFDFT/903_OF_WT_alphabeta/README diff --git a/tests/09_OFDFT/903_OF_WT_alphabeta/STRU b/tests/07_OFDFT/903_OF_WT_alphabeta/STRU similarity index 100% rename from tests/09_OFDFT/903_OF_WT_alphabeta/STRU rename to tests/07_OFDFT/903_OF_WT_alphabeta/STRU diff --git a/tests/09_OFDFT/903_OF_WT_alphabeta/result.ref b/tests/07_OFDFT/903_OF_WT_alphabeta/result.ref similarity index 100% rename from tests/09_OFDFT/903_OF_WT_alphabeta/result.ref rename to tests/07_OFDFT/903_OF_WT_alphabeta/result.ref diff --git a/tests/09_OFDFT/903_OF_WT_readKernel/INPUT b/tests/07_OFDFT/903_OF_WT_readKernel/INPUT similarity index 100% rename from tests/09_OFDFT/903_OF_WT_readKernel/INPUT rename to tests/07_OFDFT/903_OF_WT_readKernel/INPUT diff --git a/tests/09_OFDFT/903_OF_WT_RHO0/KPT b/tests/07_OFDFT/903_OF_WT_readKernel/KPT similarity index 100% rename from tests/09_OFDFT/903_OF_WT_RHO0/KPT rename to tests/07_OFDFT/903_OF_WT_readKernel/KPT diff --git a/tests/09_OFDFT/903_OF_WT_readKernel/README b/tests/07_OFDFT/903_OF_WT_readKernel/README similarity index 100% rename from tests/09_OFDFT/903_OF_WT_readKernel/README rename to tests/07_OFDFT/903_OF_WT_readKernel/README diff --git a/tests/09_OFDFT/903_OF_WT_readKernel/STRU b/tests/07_OFDFT/903_OF_WT_readKernel/STRU similarity index 100% rename from tests/09_OFDFT/903_OF_WT_readKernel/STRU rename to tests/07_OFDFT/903_OF_WT_readKernel/STRU diff --git a/tests/09_OFDFT/903_OF_WT_readKernel/kernel.txt b/tests/07_OFDFT/903_OF_WT_readKernel/kernel.txt similarity index 100% rename from tests/09_OFDFT/903_OF_WT_readKernel/kernel.txt rename to tests/07_OFDFT/903_OF_WT_readKernel/kernel.txt diff --git a/tests/09_OFDFT/903_OF_WT_readKernel/result.ref b/tests/07_OFDFT/903_OF_WT_readKernel/result.ref similarity index 100% rename from tests/09_OFDFT/903_OF_WT_readKernel/result.ref rename to tests/07_OFDFT/903_OF_WT_readKernel/result.ref diff --git a/tests/09_OFDFT/903_OF_vW_weight/INPUT b/tests/07_OFDFT/903_OF_vW_weight/INPUT similarity index 100% rename from tests/09_OFDFT/903_OF_vW_weight/INPUT rename to tests/07_OFDFT/903_OF_vW_weight/INPUT diff --git a/tests/09_OFDFT/903_OF_WT_alphabeta/KPT b/tests/07_OFDFT/903_OF_vW_weight/KPT similarity index 100% rename from tests/09_OFDFT/903_OF_WT_alphabeta/KPT rename to tests/07_OFDFT/903_OF_vW_weight/KPT diff --git a/tests/09_OFDFT/903_OF_vW_weight/README b/tests/07_OFDFT/903_OF_vW_weight/README similarity index 100% rename from tests/09_OFDFT/903_OF_vW_weight/README rename to tests/07_OFDFT/903_OF_vW_weight/README diff --git a/tests/09_OFDFT/903_OF_vW_weight/STRU b/tests/07_OFDFT/903_OF_vW_weight/STRU similarity index 100% rename from tests/09_OFDFT/903_OF_vW_weight/STRU rename to tests/07_OFDFT/903_OF_vW_weight/STRU diff --git a/tests/09_OFDFT/903_OF_vW_weight/result.ref b/tests/07_OFDFT/903_OF_vW_weight/result.ref similarity index 100% rename from tests/09_OFDFT/903_OF_vW_weight/result.ref rename to tests/07_OFDFT/903_OF_vW_weight/result.ref diff --git a/tests/09_OFDFT/904_OF_CO_Energy/INPUT b/tests/07_OFDFT/904_OF_CO_Energy/INPUT similarity index 100% rename from tests/09_OFDFT/904_OF_CO_Energy/INPUT rename to tests/07_OFDFT/904_OF_CO_Energy/INPUT diff --git a/tests/09_OFDFT/903_OF_WT_readKernel/KPT b/tests/07_OFDFT/904_OF_CO_Energy/KPT similarity index 100% rename from tests/09_OFDFT/903_OF_WT_readKernel/KPT rename to tests/07_OFDFT/904_OF_CO_Energy/KPT diff --git a/tests/09_OFDFT/904_OF_CO_Energy/README b/tests/07_OFDFT/904_OF_CO_Energy/README similarity index 100% rename from tests/09_OFDFT/904_OF_CO_Energy/README rename to tests/07_OFDFT/904_OF_CO_Energy/README diff --git a/tests/09_OFDFT/904_OF_CO_Energy/STRU b/tests/07_OFDFT/904_OF_CO_Energy/STRU similarity index 100% rename from tests/09_OFDFT/904_OF_CO_Energy/STRU rename to tests/07_OFDFT/904_OF_CO_Energy/STRU diff --git a/tests/09_OFDFT/904_OF_CO_Energy/result.ref b/tests/07_OFDFT/904_OF_CO_Energy/result.ref similarity index 100% rename from tests/09_OFDFT/904_OF_CO_Energy/result.ref rename to tests/07_OFDFT/904_OF_CO_Energy/result.ref diff --git a/tests/09_OFDFT/904_OF_CO_Potential/INPUT b/tests/07_OFDFT/904_OF_CO_Potential/INPUT similarity index 100% rename from tests/09_OFDFT/904_OF_CO_Potential/INPUT rename to tests/07_OFDFT/904_OF_CO_Potential/INPUT diff --git a/tests/09_OFDFT/903_OF_vW_weight/KPT b/tests/07_OFDFT/904_OF_CO_Potential/KPT similarity index 100% rename from tests/09_OFDFT/903_OF_vW_weight/KPT rename to tests/07_OFDFT/904_OF_CO_Potential/KPT diff --git a/tests/09_OFDFT/904_OF_CO_Potential/README b/tests/07_OFDFT/904_OF_CO_Potential/README similarity index 100% rename from tests/09_OFDFT/904_OF_CO_Potential/README rename to tests/07_OFDFT/904_OF_CO_Potential/README diff --git a/tests/09_OFDFT/904_OF_CO_Potential/STRU b/tests/07_OFDFT/904_OF_CO_Potential/STRU similarity index 100% rename from tests/09_OFDFT/904_OF_CO_Potential/STRU rename to tests/07_OFDFT/904_OF_CO_Potential/STRU diff --git a/tests/09_OFDFT/904_OF_CO_Potential/result.ref b/tests/07_OFDFT/904_OF_CO_Potential/result.ref similarity index 100% rename from tests/09_OFDFT/904_OF_CO_Potential/result.ref rename to tests/07_OFDFT/904_OF_CO_Potential/result.ref diff --git a/tests/09_OFDFT/905_OF_FFT_fullpw_off/INPUT b/tests/07_OFDFT/905_OF_FFT_fullpw_off/INPUT similarity index 100% rename from tests/09_OFDFT/905_OF_FFT_fullpw_off/INPUT rename to tests/07_OFDFT/905_OF_FFT_fullpw_off/INPUT diff --git a/tests/09_OFDFT/904_OF_CO_Energy/KPT b/tests/07_OFDFT/905_OF_FFT_fullpw_off/KPT similarity index 100% rename from tests/09_OFDFT/904_OF_CO_Energy/KPT rename to tests/07_OFDFT/905_OF_FFT_fullpw_off/KPT diff --git a/tests/09_OFDFT/905_OF_FFT_fullpw_off/README b/tests/07_OFDFT/905_OF_FFT_fullpw_off/README similarity index 100% rename from tests/09_OFDFT/905_OF_FFT_fullpw_off/README rename to tests/07_OFDFT/905_OF_FFT_fullpw_off/README diff --git a/tests/09_OFDFT/905_OF_FFT_fullpw_off/STRU b/tests/07_OFDFT/905_OF_FFT_fullpw_off/STRU similarity index 100% rename from tests/09_OFDFT/905_OF_FFT_fullpw_off/STRU rename to tests/07_OFDFT/905_OF_FFT_fullpw_off/STRU diff --git a/tests/09_OFDFT/905_OF_FFT_fullpw_off/result.ref b/tests/07_OFDFT/905_OF_FFT_fullpw_off/result.ref similarity index 100% rename from tests/09_OFDFT/905_OF_FFT_fullpw_off/result.ref rename to tests/07_OFDFT/905_OF_FFT_fullpw_off/result.ref diff --git a/tests/09_OFDFT/905_OF_FFT_fullpwdim_1/INPUT b/tests/07_OFDFT/905_OF_FFT_fullpwdim_1/INPUT similarity index 100% rename from tests/09_OFDFT/905_OF_FFT_fullpwdim_1/INPUT rename to tests/07_OFDFT/905_OF_FFT_fullpwdim_1/INPUT diff --git a/tests/09_OFDFT/904_OF_CO_Potential/KPT b/tests/07_OFDFT/905_OF_FFT_fullpwdim_1/KPT similarity index 100% rename from tests/09_OFDFT/904_OF_CO_Potential/KPT rename to tests/07_OFDFT/905_OF_FFT_fullpwdim_1/KPT diff --git a/tests/09_OFDFT/905_OF_FFT_fullpwdim_1/README b/tests/07_OFDFT/905_OF_FFT_fullpwdim_1/README similarity index 100% rename from tests/09_OFDFT/905_OF_FFT_fullpwdim_1/README rename to tests/07_OFDFT/905_OF_FFT_fullpwdim_1/README diff --git a/tests/09_OFDFT/905_OF_FFT_fullpwdim_1/STRU b/tests/07_OFDFT/905_OF_FFT_fullpwdim_1/STRU similarity 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a/tests/04_EXX/504_NO_GO_S1_HSE_loop0/STRU b/tests/08_EXX/504_NO_GO_S1_HSE_loop0/STRU similarity index 100% rename from tests/04_EXX/504_NO_GO_S1_HSE_loop0/STRU rename to tests/08_EXX/504_NO_GO_S1_HSE_loop0/STRU diff --git a/tests/04_EXX/504_NO_GO_S1_HSE_loop0/result.ref b/tests/08_EXX/504_NO_GO_S1_HSE_loop0/result.ref similarity index 100% rename from tests/04_EXX/504_NO_GO_S1_HSE_loop0/result.ref rename to tests/08_EXX/504_NO_GO_S1_HSE_loop0/result.ref diff --git a/tests/04_EXX/505_NO_GO_RE_HSE/INPUT b/tests/08_EXX/505_NO_GO_RE_HSE/INPUT similarity index 100% rename from tests/04_EXX/505_NO_GO_RE_HSE/INPUT rename to tests/08_EXX/505_NO_GO_RE_HSE/INPUT diff --git a/tests/11_pw_GPU/930_NO_BI2SE2CU2O2_k_GPU/KPT b/tests/08_EXX/505_NO_GO_RE_HSE/KPT similarity index 100% rename from tests/11_pw_GPU/930_NO_BI2SE2CU2O2_k_GPU/KPT rename to tests/08_EXX/505_NO_GO_RE_HSE/KPT diff --git a/tests/04_EXX/505_NO_GO_RE_HSE/README b/tests/08_EXX/505_NO_GO_RE_HSE/README similarity index 100% rename from tests/04_EXX/505_NO_GO_RE_HSE/README rename to tests/08_EXX/505_NO_GO_RE_HSE/README diff --git a/tests/04_EXX/505_NO_GO_RE_HSE/STRU b/tests/08_EXX/505_NO_GO_RE_HSE/STRU similarity index 100% rename from tests/04_EXX/505_NO_GO_RE_HSE/STRU rename to tests/08_EXX/505_NO_GO_RE_HSE/STRU diff --git a/tests/04_EXX/505_NO_GO_RE_HSE/result.ref b/tests/08_EXX/505_NO_GO_RE_HSE/result.ref similarity index 100% rename from tests/04_EXX/505_NO_GO_RE_HSE/result.ref rename to tests/08_EXX/505_NO_GO_RE_HSE/result.ref diff --git a/tests/04_EXX/506_NO_KP_MD_HSE/INPUT b/tests/08_EXX/506_NO_KP_MD_HSE/INPUT similarity index 100% rename from tests/04_EXX/506_NO_KP_MD_HSE/INPUT rename to tests/08_EXX/506_NO_KP_MD_HSE/INPUT diff --git a/tests/08_SDFT/186_PW_SDOS_MALL/KPT b/tests/08_EXX/506_NO_KP_MD_HSE/KPT similarity index 100% rename from tests/08_SDFT/186_PW_SDOS_MALL/KPT rename to tests/08_EXX/506_NO_KP_MD_HSE/KPT diff --git a/tests/04_EXX/506_NO_KP_MD_HSE/README b/tests/08_EXX/506_NO_KP_MD_HSE/README similarity index 100% rename from tests/04_EXX/506_NO_KP_MD_HSE/README rename to tests/08_EXX/506_NO_KP_MD_HSE/README diff --git a/tests/04_EXX/506_NO_KP_MD_HSE/STRU b/tests/08_EXX/506_NO_KP_MD_HSE/STRU similarity index 100% rename from tests/04_EXX/506_NO_KP_MD_HSE/STRU rename to tests/08_EXX/506_NO_KP_MD_HSE/STRU diff --git a/tests/04_EXX/506_NO_KP_MD_HSE/result.ref b/tests/08_EXX/506_NO_KP_MD_HSE/result.ref similarity index 100% rename from tests/04_EXX/506_NO_KP_MD_HSE/result.ref rename to tests/08_EXX/506_NO_KP_MD_HSE/result.ref diff --git a/tests/04_EXX/507_NO_KP_CR_HSE/INPUT b/tests/08_EXX/507_NO_KP_CR_HSE/INPUT similarity index 100% rename from tests/04_EXX/507_NO_KP_CR_HSE/INPUT rename to tests/08_EXX/507_NO_KP_CR_HSE/INPUT diff --git a/tests/07_DeePKS/103_NO_KP_deepks_basic/KPT b/tests/08_EXX/507_NO_KP_CR_HSE/KPT similarity index 100% rename from tests/07_DeePKS/103_NO_KP_deepks_basic/KPT rename to tests/08_EXX/507_NO_KP_CR_HSE/KPT diff --git a/tests/04_EXX/507_NO_KP_CR_HSE/README b/tests/08_EXX/507_NO_KP_CR_HSE/README similarity index 100% rename from tests/04_EXX/507_NO_KP_CR_HSE/README rename to tests/08_EXX/507_NO_KP_CR_HSE/README diff --git a/tests/04_EXX/507_NO_KP_CR_HSE/STRU b/tests/08_EXX/507_NO_KP_CR_HSE/STRU similarity index 100% rename from tests/04_EXX/507_NO_KP_CR_HSE/STRU rename to tests/08_EXX/507_NO_KP_CR_HSE/STRU diff --git a/tests/04_EXX/507_NO_KP_CR_HSE/result.ref b/tests/08_EXX/507_NO_KP_CR_HSE/result.ref similarity index 100% rename from tests/04_EXX/507_NO_KP_CR_HSE/result.ref rename to tests/08_EXX/507_NO_KP_CR_HSE/result.ref diff --git a/tests/04_EXX/507_NO_KP_CR_HSE/threshold b/tests/08_EXX/507_NO_KP_CR_HSE/threshold similarity index 100% rename from tests/04_EXX/507_NO_KP_CR_HSE/threshold rename to tests/08_EXX/507_NO_KP_CR_HSE/threshold diff --git a/tests/04_EXX/508_NO_KP_HSE_symm/INPUT b/tests/08_EXX/508_NO_KP_HSE_symm/INPUT similarity index 100% rename from tests/04_EXX/508_NO_KP_HSE_symm/INPUT 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a/tests/07_DeePKS/100_NO_GO_deepks_UT/gdmy_2_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gdmy_2_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gdmy_2_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gdmy_2_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gdmy_3_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gdmy_3_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gdmy_3_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gdmy_3_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gdmy_4_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gdmy_4_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gdmy_4_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gdmy_4_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gdmz_0_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gdmz_0_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gdmz_0_ref.dat rename to 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tests/07_DeePKS/100_NO_GO_deepks_UT/gdmz_4_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gdmz_4_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gedm_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gedm_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gedm_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gedm_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvepsl_0_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvepsl_0_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvepsl_0_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvepsl_0_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvepsl_1_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvepsl_1_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvepsl_1_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvepsl_1_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvepsl_2_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvepsl_2_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvepsl_2_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvepsl_2_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvepsl_3_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvepsl_3_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvepsl_3_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvepsl_3_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvepsl_4_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvepsl_4_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvepsl_4_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvepsl_4_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvepsl_5_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvepsl_5_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvepsl_5_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvepsl_5_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvx_0_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvx_0_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvx_0_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvx_0_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvx_1_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvx_1_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvx_1_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvx_1_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvx_2_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvx_2_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvx_2_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvx_2_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvx_3_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvx_3_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvx_3_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvx_3_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvx_4_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvx_4_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvx_4_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvx_4_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_0_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvy_0_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_0_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvy_0_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_1_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvy_1_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_1_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvy_1_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_2_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvy_2_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_2_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvy_2_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_3_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvy_3_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_3_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvy_3_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_4_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvy_4_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvy_4_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvy_4_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvz_0_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvz_0_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvz_0_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvz_0_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvz_1_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvz_1_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvz_1_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvz_1_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvz_2_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvz_2_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvz_2_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvz_2_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvz_3_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvz_3_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvz_3_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvz_3_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/gvz_4_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/gvz_4_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/gvz_4_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/gvz_4_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/jle.orb b/tests/09_DeePKS/100_NO_GO_deepks_UT/jle.orb similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/jle.orb rename to tests/09_DeePKS/100_NO_GO_deepks_UT/jle.orb diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/model.ptg b/tests/09_DeePKS/100_NO_GO_deepks_UT/model.ptg similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/model.ptg rename to tests/09_DeePKS/100_NO_GO_deepks_UT/model.ptg diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/o_delta_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/o_delta_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/o_delta_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/o_delta_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/orbpre_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/orbpre_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/orbpre_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/orbpre_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/pdm_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/pdm_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/pdm_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/pdm_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/phialpha_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/phialpha_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/phialpha_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/phialpha_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/stress_delta_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/stress_delta_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_GO_deepks_UT/stress_delta_ref.dat rename to tests/09_DeePKS/100_NO_GO_deepks_UT/stress_delta_ref.dat diff --git a/tests/07_DeePKS/100_NO_GO_deepks_UT/vdpre_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/vdpre_ref.dat similarity 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a/tests/07_DeePKS/100_NO_KP_deepks_UT/INPUT b/tests/09_DeePKS/100_NO_KP_deepks_UT/INPUT similarity index 100% rename from tests/07_DeePKS/100_NO_KP_deepks_UT/INPUT rename to tests/09_DeePKS/100_NO_KP_deepks_UT/INPUT diff --git a/tests/07_DeePKS/100_NO_KP_deepks_UT/KPT b/tests/09_DeePKS/100_NO_KP_deepks_UT/KPT similarity index 100% rename from tests/07_DeePKS/100_NO_KP_deepks_UT/KPT rename to tests/09_DeePKS/100_NO_KP_deepks_UT/KPT diff --git a/tests/07_DeePKS/100_NO_KP_deepks_UT/STRU b/tests/09_DeePKS/100_NO_KP_deepks_UT/STRU similarity index 100% rename from tests/07_DeePKS/100_NO_KP_deepks_UT/STRU rename to tests/09_DeePKS/100_NO_KP_deepks_UT/STRU diff --git a/tests/07_DeePKS/100_NO_KP_deepks_UT/S_I_mu_alpha_ref.dat b/tests/09_DeePKS/100_NO_KP_deepks_UT/S_I_mu_alpha_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_KP_deepks_UT/S_I_mu_alpha_ref.dat rename to tests/09_DeePKS/100_NO_KP_deepks_UT/S_I_mu_alpha_ref.dat diff --git a/tests/07_DeePKS/100_NO_KP_deepks_UT/descriptor_ref.dat b/tests/09_DeePKS/100_NO_KP_deepks_UT/descriptor_ref.dat similarity index 100% rename from tests/07_DeePKS/100_NO_KP_deepks_UT/descriptor_ref.dat rename to tests/09_DeePKS/100_NO_KP_deepks_UT/descriptor_ref.dat diff --git a/tests/07_DeePKS/100_NO_KP_deepks_UT/dm_0 b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_0 similarity index 100% rename from tests/07_DeePKS/100_NO_KP_deepks_UT/dm_0 rename to tests/09_DeePKS/100_NO_KP_deepks_UT/dm_0 diff --git a/tests/07_DeePKS/100_NO_KP_deepks_UT/dm_1 b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_1 similarity index 100% rename from tests/07_DeePKS/100_NO_KP_deepks_UT/dm_1 rename to tests/09_DeePKS/100_NO_KP_deepks_UT/dm_1 diff --git a/tests/07_DeePKS/100_NO_KP_deepks_UT/dm_2 b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_2 similarity index 100% rename from tests/07_DeePKS/100_NO_KP_deepks_UT/dm_2 rename to tests/09_DeePKS/100_NO_KP_deepks_UT/dm_2 diff --git a/tests/07_DeePKS/100_NO_KP_deepks_UT/dm_3 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a/tests/integrate/805_PW_LT_trigonal/KPT b/tests/11_PW_GPU/933_NO_H_dzp_ns2_GPU/KPT similarity index 100% rename from tests/integrate/805_PW_LT_trigonal/KPT rename to tests/11_PW_GPU/933_NO_H_dzp_ns2_GPU/KPT diff --git a/tests/11_pw_GPU/933_NO_H_dzp_ns2_GPU/STRU b/tests/11_PW_GPU/933_NO_H_dzp_ns2_GPU/STRU similarity index 100% rename from tests/11_pw_GPU/933_NO_H_dzp_ns2_GPU/STRU rename to tests/11_PW_GPU/933_NO_H_dzp_ns2_GPU/STRU diff --git a/tests/11_pw_GPU/933_NO_H_dzp_ns2_GPU/result.ref b/tests/11_PW_GPU/933_NO_H_dzp_ns2_GPU/result.ref similarity index 100% rename from tests/11_pw_GPU/933_NO_H_dzp_ns2_GPU/result.ref rename to tests/11_PW_GPU/933_NO_H_dzp_ns2_GPU/result.ref diff --git a/tests/11_pw_GPU/934_NO_Si2_dzp_GPU/INPUT b/tests/11_PW_GPU/934_NO_Si2_dzp_GPU/INPUT similarity index 100% rename from tests/11_pw_GPU/934_NO_Si2_dzp_GPU/INPUT rename to tests/11_PW_GPU/934_NO_Si2_dzp_GPU/INPUT diff --git a/tests/integrate/806_PW_LT_st/KPT b/tests/11_PW_GPU/934_NO_Si2_dzp_GPU/KPT 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tests/integrate/810_PW_LT_fco/KPT rename to tests/11_PW_GPU/934_NO_Si2_dzp_ns2_GPU/KPT diff --git a/tests/11_pw_GPU/934_NO_Si2_dzp_ns2_GPU/STRU b/tests/11_PW_GPU/934_NO_Si2_dzp_ns2_GPU/STRU similarity index 100% rename from tests/11_pw_GPU/934_NO_Si2_dzp_ns2_GPU/STRU rename to tests/11_PW_GPU/934_NO_Si2_dzp_ns2_GPU/STRU diff --git a/tests/11_pw_GPU/934_NO_Si2_dzp_ns2_GPU/result.ref b/tests/11_PW_GPU/934_NO_Si2_dzp_ns2_GPU/result.ref similarity index 100% rename from tests/11_pw_GPU/934_NO_Si2_dzp_ns2_GPU/result.ref rename to tests/11_PW_GPU/934_NO_Si2_dzp_ns2_GPU/result.ref diff --git a/tests/11_pw_GPU/934_NO_Si2_tzdp_GPU/INPUT b/tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/INPUT similarity index 100% rename from tests/11_pw_GPU/934_NO_Si2_tzdp_GPU/INPUT rename to tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/INPUT diff --git a/tests/integrate/811_PW_LT_bco/KPT b/tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/KPT similarity index 100% rename from tests/integrate/811_PW_LT_bco/KPT rename to tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/KPT diff --git a/tests/11_pw_GPU/934_NO_Si2_tzdp_GPU/STRU b/tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/STRU similarity index 100% rename from tests/11_pw_GPU/934_NO_Si2_tzdp_GPU/STRU rename to tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/STRU diff --git a/tests/11_pw_GPU/934_NO_Si2_tzdp_GPU/result.ref b/tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/result.ref similarity index 100% rename from tests/11_pw_GPU/934_NO_Si2_tzdp_GPU/result.ref rename to tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/result.ref diff --git a/tests/11_pw_GPU/934_NO_Si2_tzdp_neq_GPU/INPUT b/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/INPUT similarity index 100% rename from tests/11_pw_GPU/934_NO_Si2_tzdp_neq_GPU/INPUT rename to tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/INPUT diff --git a/tests/integrate/812_PW_LT_sm/KPT b/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/KPT similarity index 100% rename from tests/integrate/812_PW_LT_sm/KPT rename to tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/KPT diff --git a/tests/11_pw_GPU/934_NO_Si2_tzdp_neq_GPU/STRU b/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/STRU similarity index 100% rename from tests/11_pw_GPU/934_NO_Si2_tzdp_neq_GPU/STRU rename to tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/STRU diff --git a/tests/11_pw_GPU/934_NO_Si2_tzdp_neq_GPU/result.ref b/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/result.ref similarity index 100% rename from tests/11_pw_GPU/934_NO_Si2_tzdp_neq_GPU/result.ref rename to tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/result.ref diff --git a/tests/11_pw_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/INPUT b/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/INPUT similarity index 100% rename from tests/11_pw_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/INPUT rename to tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/INPUT diff --git a/tests/integrate/813_PW_LT_bacm/KPT b/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/KPT similarity index 100% rename from tests/integrate/813_PW_LT_bacm/KPT rename to tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/KPT diff --git a/tests/11_pw_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/STRU b/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/STRU similarity index 100% rename from tests/11_pw_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/STRU rename to tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/STRU diff --git a/tests/11_pw_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/result.ref b/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/result.ref similarity index 100% rename from tests/11_pw_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/result.ref rename to tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/result.ref diff --git a/tests/11_pw_GPU/934_NO_Si2_tzdp_ns2_GPU/INPUT b/tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/INPUT similarity index 100% rename from tests/11_pw_GPU/934_NO_Si2_tzdp_ns2_GPU/INPUT rename to tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/INPUT diff --git a/tests/integrate/814_PW_LT_triclinic/KPT b/tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/KPT similarity index 100% rename from tests/integrate/814_PW_LT_triclinic/KPT rename to tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/KPT diff --git a/tests/11_pw_GPU/934_NO_Si2_tzdp_ns2_GPU/STRU b/tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/STRU similarity index 100% rename from tests/11_pw_GPU/934_NO_Si2_tzdp_ns2_GPU/STRU rename to tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/STRU diff --git a/tests/11_pw_GPU/934_NO_Si2_tzdp_ns2_GPU/result.ref b/tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/result.ref similarity index 100% rename from tests/11_pw_GPU/934_NO_Si2_tzdp_ns2_GPU/result.ref rename to tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/result.ref diff --git a/tests/11_pw_GPU/935_NO_Si2_tzdp_ns2_k_GPU/INPUT b/tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/INPUT similarity index 100% rename from tests/11_pw_GPU/935_NO_Si2_tzdp_ns2_k_GPU/INPUT rename to tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/INPUT diff --git a/tests/integrate/922_NO_FeBiTe/KPT b/tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/KPT old mode 100755 new mode 100644 similarity index 100% rename from tests/integrate/922_NO_FeBiTe/KPT rename to tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/KPT diff --git a/tests/11_pw_GPU/935_NO_Si2_tzdp_ns2_k_GPU/STRU b/tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/STRU similarity index 100% rename from tests/11_pw_GPU/935_NO_Si2_tzdp_ns2_k_GPU/STRU rename to tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/STRU diff --git a/tests/11_pw_GPU/935_NO_Si2_tzdp_ns2_k_GPU/result.ref b/tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/result.ref similarity index 100% rename from tests/11_pw_GPU/935_NO_Si2_tzdp_ns2_k_GPU/result.ref rename to tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/result.ref diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index 5385051b83..b742fd3dfa 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -1,4 +1,15 @@ add_subdirectory(integrate) +add_subdirectory(01_PW) +add_subdirectory(02_NAO_Gamma) +add_subdirectory(03_NAO_multik) +add_subdirectory(04_LJ_DP) +add_subdirectory(05_rtTDDFT) +add_subdirectory(06_SDFT) +add_subdirectory(07_OFDFT) +add_subdirectory(08_EXX) +add_subdirectory(10_others) +add_subdirectory(11_PW_GPU) + if(ENABLE_DEEPKS) - add_subdirectory(deepks) + add_subdirectory(09_DeePKS) endif() From 08d4e63138728a1c4b9b6cdfb23d893e192495b9 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 16:54:39 +0800 Subject: [PATCH 07/37] update PW data --- tests/01_PW/102_PW_PINT_UKS/INPUT | 17 +++++----- tests/01_PW/102_PW_PINT_UKS/README | 2 +- tests/01_PW/102_PW_PINT_UKS/STRU | 2 +- tests/01_PW/102_PW_PINT_UKS/result.ref | 6 ++-- tests/01_PW/108_PW_RE_MB_NEW/INPUT | 32 +++++++++---------- tests/01_PW/108_PW_RE_MB_NEW/result.ref | 8 ++--- tests/01_PW/120_PW_KP_MD_MSST_level2/INPUT | 7 ++-- tests/01_PW/120_PW_KP_MD_MSST_level2/KPT | 2 +- .../01_PW/120_PW_KP_MD_MSST_level2/result.ref | 10 +++--- .../102_PW_BPCG_GPU/INPUT | 0 .../{01_PW => 11_PW_GPU}/102_PW_BPCG_GPU/KPT | 0 .../102_PW_BPCG_GPU/README | 0 .../{01_PW => 11_PW_GPU}/102_PW_BPCG_GPU/STRU | 0 .../102_PW_BPCG_GPU/result.ref | 0 .../102_PW_BPCG_GPU/threshold | 0 .../{01_PW => 11_PW_GPU}/102_PW_CG_GPU/INPUT | 0 tests/{01_PW => 11_PW_GPU}/102_PW_CG_GPU/KPT | 0 .../{01_PW => 11_PW_GPU}/102_PW_CG_GPU/README | 0 tests/{01_PW => 11_PW_GPU}/102_PW_CG_GPU/STRU | 0 .../102_PW_CG_GPU/result.ref | 0 .../102_PW_CG_GPU/threshold | 0 .../102_PW_DA_davidson_GPU/INPUT | 0 .../102_PW_DA_davidson_GPU/KPT | 0 .../102_PW_DA_davidson_GPU/README | 0 .../102_PW_DA_davidson_GPU/STRU | 0 .../102_PW_DA_davidson_GPU/result.ref | 0 .../102_PW_DA_davidson_GPU/threshold | 0 27 files changed, 43 insertions(+), 43 deletions(-) rename tests/{01_PW => 11_PW_GPU}/102_PW_BPCG_GPU/INPUT (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_BPCG_GPU/KPT (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_BPCG_GPU/README (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_BPCG_GPU/STRU (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_BPCG_GPU/result.ref (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_BPCG_GPU/threshold (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_CG_GPU/INPUT (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_CG_GPU/KPT (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_CG_GPU/README (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_CG_GPU/STRU (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_CG_GPU/result.ref (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_CG_GPU/threshold (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_DA_davidson_GPU/INPUT (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_DA_davidson_GPU/KPT (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_DA_davidson_GPU/README (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_DA_davidson_GPU/STRU (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_DA_davidson_GPU/result.ref (100%) rename tests/{01_PW => 11_PW_GPU}/102_PW_DA_davidson_GPU/threshold (100%) diff --git a/tests/01_PW/102_PW_PINT_UKS/INPUT b/tests/01_PW/102_PW_PINT_UKS/INPUT index 0608d5122f..5bbee35ce6 100644 --- a/tests/01_PW/102_PW_PINT_UKS/INPUT +++ b/tests/01_PW/102_PW_PINT_UKS/INPUT @@ -1,14 +1,13 @@ INPUT_PARAMETERS -suffix autotest -ntype 2 +suffix autotest -calculation scf -ecutwfc 20 -scf_thr 1.0e-8 -scf_nmax 50 +calculation scf +ecutwfc 5 +scf_thr 1.0e-8 +scf_nmax 50 out_chg 0 -smearing_method gaussian +smearing_method gaussian smearing_sigma 0.02 mixing_type pulay @@ -19,8 +18,8 @@ ks_solver cg basis_type pw gamma_only 1 nspin 2 -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB pw_seed 1 init_wfc nao diff --git a/tests/01_PW/102_PW_PINT_UKS/README b/tests/01_PW/102_PW_PINT_UKS/README index 0314ed9249..4b8f76d7f2 100644 --- a/tests/01_PW/102_PW_PINT_UKS/README +++ b/tests/01_PW/102_PW_PINT_UKS/README @@ -1 +1 @@ -examples/smearing/lcao_fe with psi_initializer init_wfc nao (nspin = 2, scf) +pw basis with the starting wave functions set to 'init_wfc nao' (nspin = 2, scf) diff --git a/tests/01_PW/102_PW_PINT_UKS/STRU b/tests/01_PW/102_PW_PINT_UKS/STRU index 1c346f66f1..3c6dc088d7 100644 --- a/tests/01_PW/102_PW_PINT_UKS/STRU +++ b/tests/01_PW/102_PW_PINT_UKS/STRU @@ -7,7 +7,7 @@ Fe_gga_9au_100Ry_4s2p2d1f.orb Fe_gga_9au_100Ry_4s2p2d1f.orb LATTICE_CONSTANT -15 +10 LATTICE_VECTORS 1.00 0.50 0.50 diff --git a/tests/01_PW/102_PW_PINT_UKS/result.ref b/tests/01_PW/102_PW_PINT_UKS/result.ref index 9db5bb132a..42d480428c 100644 --- a/tests/01_PW/102_PW_PINT_UKS/result.ref +++ b/tests/01_PW/102_PW_PINT_UKS/result.ref @@ -1,3 +1,3 @@ -etotref -6147.5531114 -etotperatomref -3073.7765557 -totaltimeref 14.32 +etotref -4396.755790024687 +etotperatomref -2198.3778950123 +totaltimeref 0.36 diff --git a/tests/01_PW/108_PW_RE_MB_NEW/INPUT b/tests/01_PW/108_PW_RE_MB_NEW/INPUT index 6dff561665..2d3058510e 100644 --- a/tests/01_PW/108_PW_RE_MB_NEW/INPUT +++ b/tests/01_PW/108_PW_RE_MB_NEW/INPUT @@ -1,32 +1,32 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax +suffix autotest +calculation relax -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 +relax_nmax 2 +cal_force 1 force_thr_ev 0.01 -relax_method bfgs_trad +relax_method bfgs_trad #Parameters (4.Basis) -basis_type pw +basis_type pw #Parameters (5.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 relax_new 0 diff --git a/tests/01_PW/108_PW_RE_MB_NEW/result.ref b/tests/01_PW/108_PW_RE_MB_NEW/result.ref index 28c2934f74..119e62179f 100644 --- a/tests/01_PW/108_PW_RE_MB_NEW/result.ref +++ b/tests/01_PW/108_PW_RE_MB_NEW/result.ref @@ -1,7 +1,7 @@ -etotref -211.6198578537001254 -etotperatomref -105.8099289269 -totalforceref 6.582840 +etotref -211.8001452044393034 +etotperatomref -105.9000726022 +totalforceref 0.284796 pointgroupref C_3v spacegroupref D_3d nksibzref 4 -totaltimeref 1.28 +totaltimeref 0.49 diff --git a/tests/01_PW/120_PW_KP_MD_MSST_level2/INPUT b/tests/01_PW/120_PW_KP_MD_MSST_level2/INPUT index a6864bdfa8..d25545fa76 100644 --- a/tests/01_PW/120_PW_KP_MD_MSST_level2/INPUT +++ b/tests/01_PW/120_PW_KP_MD_MSST_level2/INPUT @@ -6,7 +6,8 @@ nbands 8 pseudo_dir ../../PP_ORB #Parameters (Accuracy) -ecutwfc 20 +ecutwfc 10 +scf_thr 1e-9 scf_nmax 20 basis_type pw ks_solver cg @@ -15,8 +16,8 @@ mixing_beta 0.7 smearing_method gauss smearing_sigma 0.001 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 md_nstep 3 md_type msst diff --git a/tests/01_PW/120_PW_KP_MD_MSST_level2/KPT b/tests/01_PW/120_PW_KP_MD_MSST_level2/KPT index f5f7f4ec34..a427751e52 100644 --- a/tests/01_PW/120_PW_KP_MD_MSST_level2/KPT +++ b/tests/01_PW/120_PW_KP_MD_MSST_level2/KPT @@ -1,4 +1,4 @@ K_POINTS 0 Gamma -2 2 2 0 0 0 +1 1 2 0 0 0 diff --git a/tests/01_PW/120_PW_KP_MD_MSST_level2/result.ref b/tests/01_PW/120_PW_KP_MD_MSST_level2/result.ref index d65862306e..8673361276 100644 --- a/tests/01_PW/120_PW_KP_MD_MSST_level2/result.ref +++ b/tests/01_PW/120_PW_KP_MD_MSST_level2/result.ref @@ -1,5 +1,5 @@ -etotref -209.0846269675987 -etotperatomref -104.5423134838 -totalforceref 0.015008 -totalstressref 60.102361 -totaltimeref 11.67 +etotref -207.2431216060654 +etotperatomref -103.6215608030 +totalforceref 0.593156 +totalstressref 67.998009 +totaltimeref 0.56 diff --git a/tests/01_PW/102_PW_BPCG_GPU/INPUT b/tests/11_PW_GPU/102_PW_BPCG_GPU/INPUT similarity index 100% rename from tests/01_PW/102_PW_BPCG_GPU/INPUT rename to tests/11_PW_GPU/102_PW_BPCG_GPU/INPUT diff --git a/tests/01_PW/102_PW_BPCG_GPU/KPT b/tests/11_PW_GPU/102_PW_BPCG_GPU/KPT similarity index 100% rename from tests/01_PW/102_PW_BPCG_GPU/KPT rename to tests/11_PW_GPU/102_PW_BPCG_GPU/KPT diff --git a/tests/01_PW/102_PW_BPCG_GPU/README b/tests/11_PW_GPU/102_PW_BPCG_GPU/README similarity index 100% rename from tests/01_PW/102_PW_BPCG_GPU/README rename to tests/11_PW_GPU/102_PW_BPCG_GPU/README diff --git a/tests/01_PW/102_PW_BPCG_GPU/STRU b/tests/11_PW_GPU/102_PW_BPCG_GPU/STRU similarity index 100% rename from tests/01_PW/102_PW_BPCG_GPU/STRU rename to tests/11_PW_GPU/102_PW_BPCG_GPU/STRU diff --git a/tests/01_PW/102_PW_BPCG_GPU/result.ref b/tests/11_PW_GPU/102_PW_BPCG_GPU/result.ref similarity index 100% rename from tests/01_PW/102_PW_BPCG_GPU/result.ref rename to tests/11_PW_GPU/102_PW_BPCG_GPU/result.ref diff --git a/tests/01_PW/102_PW_BPCG_GPU/threshold b/tests/11_PW_GPU/102_PW_BPCG_GPU/threshold similarity index 100% rename from tests/01_PW/102_PW_BPCG_GPU/threshold rename to tests/11_PW_GPU/102_PW_BPCG_GPU/threshold diff --git a/tests/01_PW/102_PW_CG_GPU/INPUT b/tests/11_PW_GPU/102_PW_CG_GPU/INPUT similarity index 100% rename from tests/01_PW/102_PW_CG_GPU/INPUT rename to tests/11_PW_GPU/102_PW_CG_GPU/INPUT diff --git a/tests/01_PW/102_PW_CG_GPU/KPT b/tests/11_PW_GPU/102_PW_CG_GPU/KPT similarity index 100% rename from tests/01_PW/102_PW_CG_GPU/KPT rename to tests/11_PW_GPU/102_PW_CG_GPU/KPT diff --git a/tests/01_PW/102_PW_CG_GPU/README b/tests/11_PW_GPU/102_PW_CG_GPU/README similarity index 100% rename from tests/01_PW/102_PW_CG_GPU/README rename to tests/11_PW_GPU/102_PW_CG_GPU/README diff --git a/tests/01_PW/102_PW_CG_GPU/STRU b/tests/11_PW_GPU/102_PW_CG_GPU/STRU similarity index 100% rename from tests/01_PW/102_PW_CG_GPU/STRU rename to tests/11_PW_GPU/102_PW_CG_GPU/STRU diff --git a/tests/01_PW/102_PW_CG_GPU/result.ref b/tests/11_PW_GPU/102_PW_CG_GPU/result.ref similarity index 100% rename from tests/01_PW/102_PW_CG_GPU/result.ref rename to tests/11_PW_GPU/102_PW_CG_GPU/result.ref diff --git a/tests/01_PW/102_PW_CG_GPU/threshold b/tests/11_PW_GPU/102_PW_CG_GPU/threshold similarity index 100% rename from tests/01_PW/102_PW_CG_GPU/threshold rename to tests/11_PW_GPU/102_PW_CG_GPU/threshold diff --git a/tests/01_PW/102_PW_DA_davidson_GPU/INPUT b/tests/11_PW_GPU/102_PW_DA_davidson_GPU/INPUT similarity index 100% rename from tests/01_PW/102_PW_DA_davidson_GPU/INPUT rename to tests/11_PW_GPU/102_PW_DA_davidson_GPU/INPUT diff --git a/tests/01_PW/102_PW_DA_davidson_GPU/KPT b/tests/11_PW_GPU/102_PW_DA_davidson_GPU/KPT similarity index 100% rename from tests/01_PW/102_PW_DA_davidson_GPU/KPT rename to tests/11_PW_GPU/102_PW_DA_davidson_GPU/KPT diff --git a/tests/01_PW/102_PW_DA_davidson_GPU/README b/tests/11_PW_GPU/102_PW_DA_davidson_GPU/README similarity index 100% rename from tests/01_PW/102_PW_DA_davidson_GPU/README rename to tests/11_PW_GPU/102_PW_DA_davidson_GPU/README diff --git a/tests/01_PW/102_PW_DA_davidson_GPU/STRU b/tests/11_PW_GPU/102_PW_DA_davidson_GPU/STRU similarity index 100% rename from tests/01_PW/102_PW_DA_davidson_GPU/STRU rename to tests/11_PW_GPU/102_PW_DA_davidson_GPU/STRU diff --git a/tests/01_PW/102_PW_DA_davidson_GPU/result.ref b/tests/11_PW_GPU/102_PW_DA_davidson_GPU/result.ref similarity index 100% rename from tests/01_PW/102_PW_DA_davidson_GPU/result.ref rename to tests/11_PW_GPU/102_PW_DA_davidson_GPU/result.ref diff --git a/tests/01_PW/102_PW_DA_davidson_GPU/threshold b/tests/11_PW_GPU/102_PW_DA_davidson_GPU/threshold similarity index 100% rename from tests/01_PW/102_PW_DA_davidson_GPU/threshold rename to tests/11_PW_GPU/102_PW_DA_davidson_GPU/threshold From 11b477dfeaff51ce700be29e498600492b5bdf55 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:00:34 +0800 Subject: [PATCH 08/37] update tests --- tests/01_PW/101_PW_UPF201_USPP_NaCl/INPUT | 2 +- tests/01_PW/101_PW_UPF201_USPP_NaCl/result.ref | 12 ++++++------ tests/01_PW/102_PW_BPCG/INPUT | 6 +++--- tests/01_PW/102_PW_BPCG/KPT | 2 +- tests/01_PW/102_PW_BPCG/result.ref | 12 ++++++------ tests/01_PW/102_PW_BPCG_BP/README | 11 +---------- tests/01_PW/102_PW_BPCG_BP/result.ref | 10 +++++----- 7 files changed, 23 insertions(+), 32 deletions(-) mode change 100755 => 100644 tests/01_PW/102_PW_BPCG_BP/result.ref diff --git a/tests/01_PW/101_PW_UPF201_USPP_NaCl/INPUT b/tests/01_PW/101_PW_UPF201_USPP_NaCl/INPUT index 3911666d20..9309183bbe 100644 --- a/tests/01_PW/101_PW_UPF201_USPP_NaCl/INPUT +++ b/tests/01_PW/101_PW_UPF201_USPP_NaCl/INPUT @@ -9,7 +9,7 @@ pseudo_dir ../../PP_ORB pw_seed 1 #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 5 ecutrho 100 scf_thr 1e-9 scf_nmax 100 diff --git a/tests/01_PW/101_PW_UPF201_USPP_NaCl/result.ref b/tests/01_PW/101_PW_UPF201_USPP_NaCl/result.ref index f53a4b9f43..21a66d8caa 100644 --- a/tests/01_PW/101_PW_UPF201_USPP_NaCl/result.ref +++ b/tests/01_PW/101_PW_UPF201_USPP_NaCl/result.ref @@ -1,8 +1,8 @@ -etotref -1675.0621003323110472 -etotperatomref -837.5310501662 -totalforceref 9.443968 -totalstressref 1645.827919 +etotref -1229.8316890476023673 +etotperatomref -614.9158445238 +totalforceref 20.021968 +totalstressref 32251.288376 pointgroupref C_2v spacegroupref C_2v -nksibzref 5 -totaltimeref 2.26 +nksibzref 2 +totaltimeref 1.24 diff --git a/tests/01_PW/102_PW_BPCG/INPUT b/tests/01_PW/102_PW_BPCG/INPUT index d02092bb4a..fa0a0109da 100644 --- a/tests/01_PW/102_PW_BPCG/INPUT +++ b/tests/01_PW/102_PW_BPCG/INPUT @@ -12,9 +12,9 @@ smearing_method gaussian smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 40 -scf_thr 1e-7 -scf_nmax 20 +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 50 #Parameters (LCAO) basis_type pw diff --git a/tests/01_PW/102_PW_BPCG/KPT b/tests/01_PW/102_PW_BPCG/KPT index 28006d5e2d..b5b3bdb1ae 100644 --- a/tests/01_PW/102_PW_BPCG/KPT +++ b/tests/01_PW/102_PW_BPCG/KPT @@ -1,4 +1,4 @@ K_POINTS 0 Gamma -2 2 2 0 0 0 +1 1 2 0 0 0 diff --git a/tests/01_PW/102_PW_BPCG/result.ref b/tests/01_PW/102_PW_BPCG/result.ref index 6ad0913957..4d9de15fec 100644 --- a/tests/01_PW/102_PW_BPCG/result.ref +++ b/tests/01_PW/102_PW_BPCG/result.ref @@ -1,8 +1,8 @@ -etotref -4869.7470520063843651 -etotperatomref -2434.8735260032 -totalforceref 5.194830 -totalstressref 37241.448435 +etotref -3496.3481249188553193 +etotperatomref -1748.1740624594 +totalforceref 94.088458 +totalstressref 32411.799645 pointgroupref C_1 spacegroupref C_1 -nksibzref 8 -totaltimeref 5.53 +nksibzref 2 +totaltimeref 0.57 diff --git a/tests/01_PW/102_PW_BPCG_BP/README b/tests/01_PW/102_PW_BPCG_BP/README index 8b809e0a25..355162bfef 100644 --- a/tests/01_PW/102_PW_BPCG_BP/README +++ b/tests/01_PW/102_PW_BPCG_BP/README @@ -1,10 +1 @@ -This test for: -*GaAs-deformation -*PW -*bndpar 2 -*kpoints 2*2*2 -*sg15 pseudopotential -*smearing_method gauss -*ks_solver bpcg -*mixing_type broyden-kerker -*mixing_beta 0.4 +pw basis with 'bndpar 2', 'ks_solver bpcg', multi k diff --git a/tests/01_PW/102_PW_BPCG_BP/result.ref b/tests/01_PW/102_PW_BPCG_BP/result.ref old mode 100755 new mode 100644 index 8226c47db4..96b12b59d9 --- a/tests/01_PW/102_PW_BPCG_BP/result.ref +++ b/tests/01_PW/102_PW_BPCG_BP/result.ref @@ -1,8 +1,8 @@ -etotref -4869.7470520063843651 -etotperatomref -2434.8735260032 -totalforceref 5.1952120 -totalstressref 37241.490309 +etotref -4869.7470519822591086 +etotperatomref -2434.8735259911 +totalforceref 5.194784 +totalstressref 37241.064307 pointgroupref C_1 spacegroupref C_1 nksibzref 8 -totaltimeref 5.42 +totaltimeref 4.01 From 00a37048207a88796c951e34d7ee02e37175bdd9 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:04:50 +0800 Subject: [PATCH 09/37] reduce computational time --- tests/01_PW/101_PW_UPF201_USPP_NaCl/KPT | 2 +- tests/01_PW/110_PW_SY/INPUT | 2 +- tests/01_PW/110_PW_SY/KPT | 2 +- tests/01_PW/110_PW_SY/result.ref | 12 ++++++------ 4 files changed, 9 insertions(+), 9 deletions(-) diff --git a/tests/01_PW/101_PW_UPF201_USPP_NaCl/KPT b/tests/01_PW/101_PW_UPF201_USPP_NaCl/KPT index f5f7f4ec34..a427751e52 100644 --- a/tests/01_PW/101_PW_UPF201_USPP_NaCl/KPT +++ b/tests/01_PW/101_PW_UPF201_USPP_NaCl/KPT @@ -1,4 +1,4 @@ K_POINTS 0 Gamma -2 2 2 0 0 0 +1 1 2 0 0 0 diff --git a/tests/01_PW/110_PW_SY/INPUT b/tests/01_PW/110_PW_SY/INPUT index 5c14639acb..45393cdaa7 100644 --- a/tests/01_PW/110_PW_SY/INPUT +++ b/tests/01_PW/110_PW_SY/INPUT @@ -7,7 +7,7 @@ symmetry 1 pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 5 scf_thr 1e-9 scf_nmax 100 #Parameters (3.Basis) diff --git a/tests/01_PW/110_PW_SY/KPT b/tests/01_PW/110_PW_SY/KPT index f5f7f4ec34..a427751e52 100644 --- a/tests/01_PW/110_PW_SY/KPT +++ b/tests/01_PW/110_PW_SY/KPT @@ -1,4 +1,4 @@ K_POINTS 0 Gamma -2 2 2 0 0 0 +1 1 2 0 0 0 diff --git a/tests/01_PW/110_PW_SY/result.ref b/tests/01_PW/110_PW_SY/result.ref index ec53fd7255..26efb35f4c 100644 --- a/tests/01_PW/110_PW_SY/result.ref +++ b/tests/01_PW/110_PW_SY/result.ref @@ -1,8 +1,8 @@ -etotref -1713.7222698266082261 -etotperatomref -107.1076418642 -totalforceref 0.000822 -totalstressref 140.795121 +etotref -1674.1107176399896161 +etotperatomref -104.6319198525 +totalforceref 0.000114 +totalstressref 290.508312 pointgroupref T_d spacegroupref O_h -nksibzref 3 -totaltimeref 8.08 +nksibzref 2 +totaltimeref 1.03 From 8fba5ad1f3eb694a421f0ddb0db97f36e1dff3a6 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:07:13 +0800 Subject: [PATCH 10/37] update PW examples --- tests/01_PW/121_PW_kspacing_3value/INPUT | 6 +++--- tests/01_PW/121_PW_kspacing_3value/STRU | 1 - tests/01_PW/121_PW_kspacing_3value/result.ref | 9 ++++++--- 3 files changed, 9 insertions(+), 7 deletions(-) diff --git a/tests/01_PW/121_PW_kspacing_3value/INPUT b/tests/01_PW/121_PW_kspacing_3value/INPUT index e802536a89..d0905b2ee0 100644 --- a/tests/01_PW/121_PW_kspacing_3value/INPUT +++ b/tests/01_PW/121_PW_kspacing_3value/INPUT @@ -2,9 +2,9 @@ INPUT_PARAMETERS suffix autotest calculation scf -symmetry 1 -ecutwfc 20 -scf_thr 1e-07 +symmetry 1 +ecutwfc 5 +scf_thr 1e-08 scf_nmax 100 basis_type pw diff --git a/tests/01_PW/121_PW_kspacing_3value/STRU b/tests/01_PW/121_PW_kspacing_3value/STRU index 980f52c3e7..eacf7d675a 100644 --- a/tests/01_PW/121_PW_kspacing_3value/STRU +++ b/tests/01_PW/121_PW_kspacing_3value/STRU @@ -2,7 +2,6 @@ ATOMIC_SPECIES Mo 1.00 Mo_ONCV_PBE-1.0.upf S 1.00 S_ONCV_PBE-1.0.upf - LATTICE_CONSTANT 1.88972613 diff --git a/tests/01_PW/121_PW_kspacing_3value/result.ref b/tests/01_PW/121_PW_kspacing_3value/result.ref index 2c2c8a85aa..a81d8ad1a3 100644 --- a/tests/01_PW/121_PW_kspacing_3value/result.ref +++ b/tests/01_PW/121_PW_kspacing_3value/result.ref @@ -1,3 +1,6 @@ -etotref -4846.064206975937 -etotperatomref -807.6773678293 -totaltimeref 2.6321 +etotref -4337.996541332115 +etotperatomref -722.9994235554 +pointgroupref C_1 +spacegroupref C_1 +nksibzref 4 +totaltimeref 1.03 From bcb317c177f84255a51a9adafbecf58f3b098e89 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:11:26 +0800 Subject: [PATCH 11/37] update some PW examples --- tests/01_PW/102_PW_BPCG/README | 10 +--------- tests/01_PW/107_PW_outWfcR/result.ref | 8 ++++---- tests/01_PW/110_PW_SY_symmetry_6K/result.ref | 4 ++-- 3 files changed, 7 insertions(+), 15 deletions(-) diff --git a/tests/01_PW/102_PW_BPCG/README b/tests/01_PW/102_PW_BPCG/README index b8f97be67a..ed77c623d5 100644 --- a/tests/01_PW/102_PW_BPCG/README +++ b/tests/01_PW/102_PW_BPCG/README @@ -1,9 +1 @@ -This test for: -*GaAs-deformation -*PW -*kpoints 2*2*2 -*sg15 pseudopotential -*smearing_method gauss -*ks_solver bpcg -*mixing_type broyden-kerker -*mixing_beta 0.4 +pw basis for GaAs, with 'ks_solver bpcg' diff --git a/tests/01_PW/107_PW_outWfcR/result.ref b/tests/01_PW/107_PW_outWfcR/result.ref index c610d46c6f..f730152188 100644 --- a/tests/01_PW/107_PW_outWfcR/result.ref +++ b/tests/01_PW/107_PW_outWfcR/result.ref @@ -1,12 +1,12 @@ -etotref -197.1405644417868 +etotref -197.1405644417785 etotperatomref -98.5702822209 variance_wfc_r_0_0 0.31340 -variance_wfc_r_0_1 1.71056 -variance_wfc_r_0_2 2.39604 +variance_wfc_r_0_1 1.71055 +variance_wfc_r_0_2 2.39602 variance_wfc_r_0_3 1.66607 variance_wfc_r_0_4 1.05190 variance_wfc_r_0_5 1.29386 pointgroupref T_d spacegroupref O_h nksibzref 1 -totaltimeref 0.31 +totaltimeref 0.35 diff --git a/tests/01_PW/110_PW_SY_symmetry_6K/result.ref b/tests/01_PW/110_PW_SY_symmetry_6K/result.ref index 54ede53ffe..16ad333d73 100644 --- a/tests/01_PW/110_PW_SY_symmetry_6K/result.ref +++ b/tests/01_PW/110_PW_SY_symmetry_6K/result.ref @@ -1,3 +1,3 @@ -etotref -299.1244105282151 +etotref -299.1244105281995 etotperatomref -149.5622052641 -totaltimeref 0.36 +totaltimeref 0.63 From 536f00cb847c7ccc9c8f7b19912660895c162e9e Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:16:54 +0800 Subject: [PATCH 12/37] update test example --- tests/01_PW/127_PW_15_PK_AF_wfcinit/result.ref | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/01_PW/127_PW_15_PK_AF_wfcinit/result.ref b/tests/01_PW/127_PW_15_PK_AF_wfcinit/result.ref index 16d4ecfa7d..06104a17b0 100644 --- a/tests/01_PW/127_PW_15_PK_AF_wfcinit/result.ref +++ b/tests/01_PW/127_PW_15_PK_AF_wfcinit/result.ref @@ -1,3 +1,3 @@ -etotref -2511.209813664946 -etotperatomref -2511.2098136649 -totaltimeref 0.07 +etotref -2507.808226426114 +etotperatomref -2507.8082264261 +totaltimeref 0.06 From 425f3033878316442e01de02b36a5fc9a45b4632 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:18:09 +0800 Subject: [PATCH 13/37] add CASES_CPU.txt and CMakeLists.txt in 01_PW --- tests/01_PW/CASES_CPU.txt | 130 +++++++++++++++++++++++++++++++++++++ tests/01_PW/CMakeLists.txt | 16 +++++ 2 files changed, 146 insertions(+) create mode 100644 tests/01_PW/CASES_CPU.txt create mode 100644 tests/01_PW/CMakeLists.txt diff --git a/tests/01_PW/CASES_CPU.txt b/tests/01_PW/CASES_CPU.txt new file mode 100644 index 0000000000..1c4f0ea6c7 --- /dev/null +++ b/tests/01_PW/CASES_CPU.txt @@ -0,0 +1,130 @@ +101_PW_15 +101_PW_15_f +101_PW_15_LDA +101_PW_15_LibxcLDA +101_PW_15_lowz +101_PW_BLPS +101_PW_Coulomb +101_PW_GTH_CF_CS_Si +101_PW_LPS6 +101_PW_LPS8 +101_PW_UPF100_Al +101_PW_UPF100_RAPPE_Fe +101_PW_UPF100_USPP_Fe +101_PW_UPF201 +101_PW_UPF201_Al +101_PW_UPF201_BLPS +101_PW_UPF201_Eu +101_PW_UPF201_UPF100 +101_PW_UPF201_USPP_Fe +101_PW_UPF201_USPP_NaCl +101_PW_UPF201_USPP_NCPP +101_PW_VWR +102_PW_BPCG +102_PW_BPCG_BP +102_PW_CG +102_PW_DA_davidson +102_PW_DS_davsubspace +102_PW_DS_davsubspace_sca +102_PW_PINT_RKS +102_PW_PINT_UKS +103_PW_15_CF_CS_S1_smallg +103_PW_15_CF_CS_S2_smallg +103_PW_15_CS_CF +103_PW_15_CS_CF_bspline +103_PW_CF_CS_S1_smallg +103_PW_CF_CS_S2_smallg +103_PW_OU_CS_CF +104_PW_AF_magnetic +104_PW_FM_magnetic +104_PW_NC +105_PW_FD_smearing +105_PW_FX_smearing +105_PW_GA_smearing +105_PW_M2_smearing +105_PW_MP_smearing +105_PW_MV_smearing +106_PW_BD_chargemixing +106_PW_KK_chargemixing +106_PW_PK_chargemixing +106_PW_PL_chargemixing +106_PW_PU_chargemixing +107_PW_CHG_mismatch +107_PW_OBOD_MemSaver +107_PW_OB_outputbands +107_PW_OD_outputdos +107_PW_OK +107_PW_outWfcPw +107_PW_outWfcR +107_PW_W90 +108_PW_RE +108_PW_RE_MB +108_PW_RE_MB_NEW +108_PW_RE_MG +108_PW_RE_NEW +108_PW_RE_PINT_RKS +109_PW_CR +109_PW_CR_fix_a +109_PW_CR_fix_ab +109_PW_CR_fix_abc +109_PW_CR_fix_ac +109_PW_CR_fix_b +109_PW_CR_fix_bc +109_PW_CR_fix_c +109_PW_CR_moveatoms +110_PW_SY +110_PW_SY_symmetry +110_PW_SY_symmetry_6K +110_PW_SY_symmetry_LiRh +111_PW_elec_add +111_PW_elec_minus +111_PW_S2_elec_add +111_PW_S2_elec_minus +112_PW_dipole +112_PW_efield +113_PW_gatefield +114_PW_BD_15 +115_PW_sol_H2 +115_PW_sol_H2O +116_PW_scan_Si2 +116_PW_scan_Si2_nspin2 +117_PW_out_pot +117_PW_out_pot_nscf +118_PW_CHG_BINARY +118_PW_WFC_BINARY +119_PW_out_elf +120_PW_KP_MD_MSST +120_PW_KP_MD_MSST_level2 +120_PW_KP_MD_NPT +120_PW_KP_MD_NVT +121_PW_KPAR +121_PW_kspacing +121_PW_kspacing_3value +123_PW_zero_atom +127_PW_15_PK_AF +127_PW_15_PK_AF_wfcinit +128_PW_zero_ntype +133_PW_DJ_PK +135_PW_15_PK +140_PW_15_SO +140_PW_15_SO_average +140_PW_15_SO_wfcinit +150_PW_15_CR_VDW3 +160_PW_DJ_PK_PU_SO +170_PW_MD_1O +170_PW_MD_2O +190_PW_PBE0 +801_PW_LT_sc +802_PW_LT_fcc +803_PW_LT_bcc +804_PW_LT_hexagonal +805_PW_LT_trigonal +806_PW_LT_st +807_PW_LT_bct +808_PW_LT_so +809_PW_LT_baco +810_PW_LT_fco +811_PW_LT_bco +812_PW_LT_sm +813_PW_LT_bacm +814_PW_LT_triclinic diff --git a/tests/01_PW/CMakeLists.txt b/tests/01_PW/CMakeLists.txt new file mode 100644 index 0000000000..3d01230d9a --- /dev/null +++ b/tests/01_PW/CMakeLists.txt @@ -0,0 +1,16 @@ +enable_testing() + +find_program(BASH bash) +if(ENABLE_ASAN) + add_test( + NAME 01_PW_test_with_asan + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/01_PW + ) +else() + add_test( + NAME 01_PW_test + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/01_PW + ) +endif() From cd882ff8800973b107acafef2297151f2cc76987 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:27:45 +0800 Subject: [PATCH 14/37] update 02_NAO_Gamma examples --- tests/02_NAO_Gamma/302_NO_GO_DJ_Si/README | 10 +------ tests/02_NAO_Gamma/303_NO_GO_HP_15/INPUT | 30 ------------------- tests/02_NAO_Gamma/303_NO_GO_HP_15/KPT | 4 --- tests/02_NAO_Gamma/303_NO_GO_HP_15/README | 1 - tests/02_NAO_Gamma/303_NO_GO_HP_15/STRU | 22 -------------- tests/02_NAO_Gamma/303_NO_GO_HP_15/result.ref | 6 ---- tests/02_NAO_Gamma/304_NO_GO_FM/README | 9 +----- tests/02_NAO_Gamma/308_NO_GO_CF_RE/README | 10 +------ tests/02_NAO_Gamma/345_NO_GO_BS/README | 6 +--- tests/integrate/CASES_CPU.txt | 2 -- 10 files changed, 4 insertions(+), 96 deletions(-) delete mode 100644 tests/02_NAO_Gamma/303_NO_GO_HP_15/INPUT delete mode 100644 tests/02_NAO_Gamma/303_NO_GO_HP_15/KPT delete mode 100644 tests/02_NAO_Gamma/303_NO_GO_HP_15/README delete mode 100644 tests/02_NAO_Gamma/303_NO_GO_HP_15/STRU delete mode 100644 tests/02_NAO_Gamma/303_NO_GO_HP_15/result.ref diff --git a/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/README b/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/README index 2d43688284..0c33dd50af 100644 --- a/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/README +++ b/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/README @@ -1,9 +1 @@ -This test for: -*Si-dojo-LCAO -*LCAO -*Gamma-only -*dojo pseudopotential -*smearing_method gauss -*ks_solver genelpa -*mixing_type broyden-kerker -*mixing_beta 0.7 +Si with dojo pseudopotentials diff --git a/tests/02_NAO_Gamma/303_NO_GO_HP_15/INPUT b/tests/02_NAO_Gamma/303_NO_GO_HP_15/INPUT deleted file mode 100644 index 4acd748452..0000000000 --- a/tests/02_NAO_Gamma/303_NO_GO_HP_15/INPUT +++ /dev/null @@ -1,30 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 1 - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 - - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 - -ks_solver hpseps diff --git a/tests/02_NAO_Gamma/303_NO_GO_HP_15/KPT b/tests/02_NAO_Gamma/303_NO_GO_HP_15/KPT deleted file mode 100644 index c289c0158a..0000000000 --- a/tests/02_NAO_Gamma/303_NO_GO_HP_15/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/02_NAO_Gamma/303_NO_GO_HP_15/README b/tests/02_NAO_Gamma/303_NO_GO_HP_15/README deleted file mode 100644 index c163ad08c7..0000000000 --- a/tests/02_NAO_Gamma/303_NO_GO_HP_15/README +++ /dev/null @@ -1 +0,0 @@ -Func:GO/ks_solver=hpseps; Sys:Si2; Ref:energy diff --git a/tests/02_NAO_Gamma/303_NO_GO_HP_15/STRU b/tests/02_NAO_Gamma/303_NO_GO_HP_15/STRU deleted file mode 100644 index 8bff6c3384..0000000000 --- a/tests/02_NAO_Gamma/303_NO_GO_HP_15/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 14 Si_ONCV_PBE-1.0.upf upf201 - -NUMERICAL_ORBITAL -Si_gga_8au_60Ry_2s2p1d.orb - -LATTICE_CONSTANT -10.2 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct - -Si // Element type -0.0 // magnetism -2 -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/tests/02_NAO_Gamma/303_NO_GO_HP_15/result.ref b/tests/02_NAO_Gamma/303_NO_GO_HP_15/result.ref deleted file mode 100644 index ddcfec33c3..0000000000 --- a/tests/02_NAO_Gamma/303_NO_GO_HP_15/result.ref +++ /dev/null @@ -1,6 +0,0 @@ -etotref -etotperatomref -pointgroupref -spacegroupref -nksibzref -totaltimeref diff --git a/tests/02_NAO_Gamma/304_NO_GO_FM/README b/tests/02_NAO_Gamma/304_NO_GO_FM/README index b88680c11b..129d930fce 100644 --- a/tests/02_NAO_Gamma/304_NO_GO_FM/README +++ b/tests/02_NAO_Gamma/304_NO_GO_FM/README @@ -1,8 +1 @@ -This test for: Fe-nspin2-FM -*Fe-bcc -*just gamma point -*old upf pseudopotential -*smearing_method default -*ks_solver genelpa -*nspin 2 -*LCAO +FM state of Fe with 'nspin 2' diff --git a/tests/02_NAO_Gamma/308_NO_GO_CF_RE/README b/tests/02_NAO_Gamma/308_NO_GO_CF_RE/README index 793d214b2a..281c24e17d 100644 --- a/tests/02_NAO_Gamma/308_NO_GO_CF_RE/README +++ b/tests/02_NAO_Gamma/308_NO_GO_CF_RE/README @@ -1,9 +1 @@ -This test for: -*Si-deformation -*LCAO -*kpoints 2*2*2 -*sg15 pseudopotential -*smearing_method gauss -*ks_solver genelpa -*mixing_type broyden-kerker -*mixing_beta 0.7 +Si relaxation with force diff --git a/tests/02_NAO_Gamma/345_NO_GO_BS/README b/tests/02_NAO_Gamma/345_NO_GO_BS/README index 272152f67e..b49cac1278 100644 --- a/tests/02_NAO_Gamma/345_NO_GO_BS/README +++ b/tests/02_NAO_Gamma/345_NO_GO_BS/README @@ -1,5 +1 @@ -Test for BSSE -*N2 -*LCAO -*only Gamma point -*ONCV SG15 pseudopotential +Testing BSSE for N2 diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt index 45b568f74b..49940c2aca 100644 --- a/tests/integrate/CASES_CPU.txt +++ b/tests/integrate/CASES_CPU.txt @@ -195,12 +195,10 @@ 260_NO_DJ_PK_PU_AFM_URAMPING 270_NO_MD_1O 270_NO_MD_2O -#282_NO_RPA 283_NO_restart 284_NO_KP_symmetry 301_NO_GO_15_CF_CS 301_NO_GO_DJ_Si -#303_NO_GO_HP_15 304_NO_GO_AF 304_NO_GO_AF_atommag 304_NO_GO_FM From 960d065efd68ded0f69dcf6f47927b047b4e2a9c Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:28:34 +0800 Subject: [PATCH 15/37] update 02_NAO_Gamma CASES and CMake --- tests/02_NAO_Gamma/CASES_CPU.txt | 27 +++++++++++++++++++++++++++ tests/02_NAO_Gamma/CMakeLists.txt | 23 +++++++++++++++++++++++ 2 files changed, 50 insertions(+) create mode 100644 tests/02_NAO_Gamma/CASES_CPU.txt create mode 100644 tests/02_NAO_Gamma/CMakeLists.txt diff --git a/tests/02_NAO_Gamma/CASES_CPU.txt b/tests/02_NAO_Gamma/CASES_CPU.txt new file mode 100644 index 0000000000..ce1fa7b0a9 --- /dev/null +++ b/tests/02_NAO_Gamma/CASES_CPU.txt @@ -0,0 +1,27 @@ +301_NO_GO_15_CF_CS +302_NO_GO_DJ_Si +304_NO_GO_AF +304_NO_GO_AF_atommag +304_NO_GO_FM +304_NO_GO_ocp +307_NO_GO_OH +307_NO_GO_OXC +308_NO_GO_CF_RE +308_NO_GO_CS_CR +308_NO_GO_RE_MB +311_NO_GO_elec_minus +311_NO_GO_S2_elec_minus +312_NO_GO_get_wf +312_NO_GO_wfc_file +312_NO_GO_wfc_get_pchg +312_NO_GO_wfc_out +313_NO_GO_mulliken +314_NO_GO_dm_out +315_NO_sol_H2O +316_NO_scan_Si2 +320_NO_GO_MD_MSST +320_NO_GO_MD_MSST_level2 +320_NO_GO_MD_NVT +321_NO_FeBiTe +345_NO_GO_BS +360_NO_15_GO_PU_AF diff --git a/tests/02_NAO_Gamma/CMakeLists.txt b/tests/02_NAO_Gamma/CMakeLists.txt new file mode 100644 index 0000000000..df90d19819 --- /dev/null +++ b/tests/02_NAO_Gamma/CMakeLists.txt @@ -0,0 +1,23 @@ +enable_testing() + +find_program(BASH bash) +if(ENABLE_ASAN) + add_test( + NAME 02_NAO_Gamma_test_with_asan + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/02_NAO_Gamma + ) +else() + add_test( + NAME 02_NAO_Gamma_test + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/02_NAO_Gamma + ) + + add_executable(sum_cube.exe ${ABACUS_TEST_DIR}/../integrate/tools/sum_cube.cpp) + install(TARGETS sum_cube.exe DESTINATION ${ABACUS_TEST_DIR}/../integrate/tools/) + if(ENABLE_COVERAGE) + add_coverage(sum_cube.exe) + endif() + +endif() From 5380f6183dd11d0c9d2c0a3ea10f0fb81eadeecd Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:34:20 +0800 Subject: [PATCH 16/37] update 03_NAO_multik examples --- tests/02_NAO_Gamma/CMakeLists.txt | 7 ------- tests/03_NAO_multik/204_NO_KP_FM/README | 9 +-------- tests/03_NAO_multik/221_NO_KP_QO/result.ref | 8 +++----- 3 files changed, 4 insertions(+), 20 deletions(-) diff --git a/tests/02_NAO_Gamma/CMakeLists.txt b/tests/02_NAO_Gamma/CMakeLists.txt index df90d19819..d2b9673108 100644 --- a/tests/02_NAO_Gamma/CMakeLists.txt +++ b/tests/02_NAO_Gamma/CMakeLists.txt @@ -13,11 +13,4 @@ else() COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 WORKING_DIRECTORY ${ABACUS_TEST_DIR}/02_NAO_Gamma ) - - add_executable(sum_cube.exe ${ABACUS_TEST_DIR}/../integrate/tools/sum_cube.cpp) - install(TARGETS sum_cube.exe DESTINATION ${ABACUS_TEST_DIR}/../integrate/tools/) - if(ENABLE_COVERAGE) - add_coverage(sum_cube.exe) - endif() - endif() diff --git a/tests/03_NAO_multik/204_NO_KP_FM/README b/tests/03_NAO_multik/204_NO_KP_FM/README index 36ca4237db..b54411199e 100644 --- a/tests/03_NAO_multik/204_NO_KP_FM/README +++ b/tests/03_NAO_multik/204_NO_KP_FM/README @@ -1,8 +1 @@ -This test for: Fe-nspin2-FM -*Fe-bcc -*Kpoints 2*2*2 -*old upf pseudopotential -*smearing_method gauss -*ks_solver genelpa -*nspin 2 -*LCAO +FM states of Fe with 2*2*2 kpoints diff --git a/tests/03_NAO_multik/221_NO_KP_QO/result.ref b/tests/03_NAO_multik/221_NO_KP_QO/result.ref index 507e3dc61b..0a0ed373db 100644 --- a/tests/03_NAO_multik/221_NO_KP_QO/result.ref +++ b/tests/03_NAO_multik/221_NO_KP_QO/result.ref @@ -1,5 +1,3 @@ -etotref -4232.228416412749 -etotperatomref -2116.114208206375 -pointgroupref T_d -spacegroupref O_h -nksibzref 8 +etotref -4230.54831420252 +etotperatomref -2115.2741571013 +totaltimeref 1.25 From 27f6d7b886a5d03b8d378ecaaa01fd689529412e Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:35:49 +0800 Subject: [PATCH 17/37] update integrate tests 03_NAO_multik --- tests/03_NAO_multik/CASES_CPU.txt | 62 ++++++++++++++++++++++++++++++ tests/03_NAO_multik/CMakeLists.txt | 16 ++++++++ 2 files changed, 78 insertions(+) create mode 100644 tests/03_NAO_multik/CASES_CPU.txt create mode 100644 tests/03_NAO_multik/CMakeLists.txt diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt new file mode 100644 index 0000000000..96c96195a1 --- /dev/null +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -0,0 +1,62 @@ +201_NO_15_f_pseudopots +201_NO_15_pseudopots +201_NO_15_pseudopots_kpar +201_NO_GTH_CF_CS_Si +201_NO_KP_15_CF_CS_Si +201_NO_KP_DJ_CF_CS_GaAs +201_NO_KP_DJ_Si +201_NO_OU_pseudopots +201_NO_upf201_pseudopots +203_NO_bspline +203_NO_CF_CS_S1_smallg +203_NO_CF_CS_S2_smallg +204_NO_KP_AFM +204_NO_KP_FM +204_NO_KP_NC +204_NO_NC +207_NO_KP_OB +207_NO_KP_OD +207_NO_KP_OH +207_NO_KP_OH2 +207_NO_KP_OH_nscf +207_NO_KP_OHS_SPIN4 +207_NO_KP_OS +207_NO_KP_OTdH +207_NO_OK +208_NO_KP_CF_RE +208_NO_KP_CS_CR +208_NO_KP_RE_MB +211_NO_elec_add +211_NO_elec_minus +211_NO_S2_elec_add +211_NO_S2_elec_minus +211_NO_S2_nupdown0 +212_NO_KP_get_wf +212_NO_wfc_out +213_NO_mulliken +214_NO_mulliken_nscf +215_NO_sol_H2 +216_NO_scan_Si2 +217_NO_out_pot +217_NO_out_pot_nscf +219_NO_out_elf +220_NO_KP_MD_MSST +220_NO_KP_MD_MSST_level2 +220_NO_KP_MD_NVT +220_NO_KP_MD_wfc_out +221_NO_KP_QO +223_NO_zero_atom +240_NO_KP_15_SO +240_NO_KP_15_SO_average +250_NO_KP_CR_VDW2 +250_NO_KP_CR_VDW3 +250_NO_KP_CR_VDW3ABC +250_NO_KP_CR_VDW3BJ +260_NO_DJ_PK_PU_AFM_URAMPING +260_NO_DJ_PK_PU_FM +260_NO_DJ_PK_PU_S1 +260_NO_DJ_PK_PU_SO +270_NO_MD_1O +270_NO_MD_2O +283_NO_restart +284_NO_KP_symmetry diff --git a/tests/03_NAO_multik/CMakeLists.txt b/tests/03_NAO_multik/CMakeLists.txt new file mode 100644 index 0000000000..32758978c7 --- /dev/null +++ b/tests/03_NAO_multik/CMakeLists.txt @@ -0,0 +1,16 @@ +enable_testing() + +find_program(BASH bash) +if(ENABLE_ASAN) + add_test( + NAME 03_NAO_multik_test_with_asan + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/03_NAO_multik + ) +else() + add_test( + NAME 03_NAO_multik_test + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/03_NAO_multik + ) +endif() From 63991ac27c3cf31bb7c554dd8605cb5d5e6d8423 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:37:45 +0800 Subject: [PATCH 18/37] update integrate tests 04_LJ_DP --- tests/04_LJ_DP/{702_DP_Al => 750_DP_Al}/INPUT | 0 tests/04_LJ_DP/{702_DP_Al => 750_DP_Al}/README | 0 tests/04_LJ_DP/{702_DP_Al => 750_DP_Al}/STRU | 0 tests/04_LJ_DP/{702_DP_Al => 750_DP_Al}/result.ref | 0 tests/04_LJ_DP/CASES_CPU.txt | 2 +- tests/04_LJ_DP/CMakeLists.txt | 8 ++++---- 6 files changed, 5 insertions(+), 5 deletions(-) rename tests/04_LJ_DP/{702_DP_Al => 750_DP_Al}/INPUT (100%) rename tests/04_LJ_DP/{702_DP_Al => 750_DP_Al}/README (100%) rename tests/04_LJ_DP/{702_DP_Al => 750_DP_Al}/STRU (100%) rename tests/04_LJ_DP/{702_DP_Al => 750_DP_Al}/result.ref (100%) diff --git a/tests/04_LJ_DP/702_DP_Al/INPUT b/tests/04_LJ_DP/750_DP_Al/INPUT similarity index 100% rename from tests/04_LJ_DP/702_DP_Al/INPUT rename to tests/04_LJ_DP/750_DP_Al/INPUT diff --git a/tests/04_LJ_DP/702_DP_Al/README b/tests/04_LJ_DP/750_DP_Al/README similarity index 100% rename from tests/04_LJ_DP/702_DP_Al/README rename to tests/04_LJ_DP/750_DP_Al/README diff --git a/tests/04_LJ_DP/702_DP_Al/STRU b/tests/04_LJ_DP/750_DP_Al/STRU similarity index 100% rename from tests/04_LJ_DP/702_DP_Al/STRU rename to tests/04_LJ_DP/750_DP_Al/STRU diff --git a/tests/04_LJ_DP/702_DP_Al/result.ref b/tests/04_LJ_DP/750_DP_Al/result.ref similarity index 100% rename from tests/04_LJ_DP/702_DP_Al/result.ref rename to tests/04_LJ_DP/750_DP_Al/result.ref diff --git a/tests/04_LJ_DP/CASES_CPU.txt b/tests/04_LJ_DP/CASES_CPU.txt index 61cb19a76c..abb61b775d 100644 --- a/tests/04_LJ_DP/CASES_CPU.txt +++ b/tests/04_LJ_DP/CASES_CPU.txt @@ -13,9 +13,9 @@ 701_LJ_NVE 701_LJ_rescale_v 701_LJ_rescaling -702_DP_Al 703_LJ_RE_rule1 704_LJ_CR_multi_ele 705_LJ_single_rule2 706_LJ_RE_stop 707_LJ_dry_run +750_DP_Al diff --git a/tests/04_LJ_DP/CMakeLists.txt b/tests/04_LJ_DP/CMakeLists.txt index 5bdf187419..a88f1e936b 100644 --- a/tests/04_LJ_DP/CMakeLists.txt +++ b/tests/04_LJ_DP/CMakeLists.txt @@ -3,14 +3,14 @@ enable_testing() find_program(BASH bash) if(ENABLE_ASAN) add_test( - NAME LJ-DP_test_with_asan + NAME 04_LJ_DP_test_with_asan COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/05_LJ_DP + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/04_LJ_DP ) else() add_test( - NAME LJ-DP_test + NAME 04_LJ_DP_test COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/05_LJ_DP + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/04_LJ_DP ) endif() From 9539e562ceb96308972e6d57e45ccd8a6f950c13 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:39:29 +0800 Subject: [PATCH 19/37] update integrate tests of 05_rtTDDFT --- tests/05_rtTDDFT/CMakeLists.txt | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/05_rtTDDFT/CMakeLists.txt b/tests/05_rtTDDFT/CMakeLists.txt index b928c15328..399f8f8dea 100644 --- a/tests/05_rtTDDFT/CMakeLists.txt +++ b/tests/05_rtTDDFT/CMakeLists.txt @@ -3,14 +3,14 @@ enable_testing() find_program(BASH bash) if(ENABLE_ASAN) add_test( - NAME rt-TDDFT_test_with_asan + NAME 05_rtTDDFT_test_with_asan COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/06_rtTDDFT + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/05_rtTDDFT ) else() add_test( - NAME rt-TDDFT_test + NAME 05_rtTDDFT_test COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/06_rtTDDFT + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/05_rtTDDFT ) endif() From 5738338cd910762ad8f1d9db7192503bf6f48f0a Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:43:38 +0800 Subject: [PATCH 20/37] update 06_SDFT integrate tests --- tests/06_SDFT/CASES_CPU.txt | 23 +++++++++++++++++++ tests/06_SDFT/CMakeLists.txt | 16 +++++++++++++ .../186_PW_KG_100_GPU/INPUT | 0 .../186_PW_KG_100_GPU/KPT | 0 .../186_PW_KG_100_GPU/README | 0 .../186_PW_KG_100_GPU/STRU | 0 .../186_PW_KG_100_GPU/refOnsager.txt | 0 .../186_PW_KG_100_GPU/result.ref | 0 .../186_PW_SKG_MALL_GPU/INPUT | 0 .../186_PW_SKG_MALL_GPU/KPT | 0 .../186_PW_SKG_MALL_GPU/README | 0 .../186_PW_SKG_MALL_GPU/STRU | 0 .../186_PW_SKG_MALL_GPU/refOnsager.txt | 0 .../186_PW_SKG_MALL_GPU/result.ref | 0 .../187_PW_MD_SDFT_ALL_GPU/INPUT | 0 .../187_PW_MD_SDFT_ALL_GPU/KPT | 0 .../187_PW_MD_SDFT_ALL_GPU/README | 0 .../187_PW_MD_SDFT_ALL_GPU/STRU | 0 .../187_PW_MD_SDFT_ALL_GPU/result.ref | 0 .../187_PW_SDFT_ALL_GPU/INPUT | 0 .../187_PW_SDFT_ALL_GPU/KPT | 0 .../187_PW_SDFT_ALL_GPU/README | 0 .../187_PW_SDFT_ALL_GPU/STRU | 0 .../187_PW_SDFT_ALL_GPU/result.ref | 0 .../187_PW_SDFT_MALL_BPCG_GPU/INPUT | 0 .../187_PW_SDFT_MALL_BPCG_GPU/KPT | 0 .../187_PW_SDFT_MALL_BPCG_GPU/README | 0 .../187_PW_SDFT_MALL_BPCG_GPU/STRU | 0 .../187_PW_SDFT_MALL_BPCG_GPU/result.ref | 0 .../187_PW_SDFT_MALL_GPU/INPUT | 0 .../187_PW_SDFT_MALL_GPU/KPT | 0 .../187_PW_SDFT_MALL_GPU/README | 0 .../187_PW_SDFT_MALL_GPU/STRU | 0 .../187_PW_SDFT_MALL_GPU/result.ref | 0 34 files changed, 39 insertions(+) create mode 100644 tests/06_SDFT/CASES_CPU.txt create mode 100644 tests/06_SDFT/CMakeLists.txt rename tests/{06_SDFT => 16_SDFT_GPU}/186_PW_KG_100_GPU/INPUT (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/186_PW_KG_100_GPU/KPT (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/186_PW_KG_100_GPU/README (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/186_PW_KG_100_GPU/STRU (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/186_PW_KG_100_GPU/refOnsager.txt (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/186_PW_KG_100_GPU/result.ref (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/186_PW_SKG_MALL_GPU/INPUT (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/186_PW_SKG_MALL_GPU/KPT (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/186_PW_SKG_MALL_GPU/README (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/186_PW_SKG_MALL_GPU/STRU (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/186_PW_SKG_MALL_GPU/refOnsager.txt (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/186_PW_SKG_MALL_GPU/result.ref (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_MD_SDFT_ALL_GPU/INPUT (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_MD_SDFT_ALL_GPU/KPT (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_MD_SDFT_ALL_GPU/README (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_MD_SDFT_ALL_GPU/STRU (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_MD_SDFT_ALL_GPU/result.ref (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_SDFT_ALL_GPU/INPUT (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_SDFT_ALL_GPU/KPT (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_SDFT_ALL_GPU/README (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_SDFT_ALL_GPU/STRU (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_SDFT_ALL_GPU/result.ref (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_SDFT_MALL_BPCG_GPU/INPUT (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_SDFT_MALL_BPCG_GPU/KPT (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_SDFT_MALL_BPCG_GPU/README (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_SDFT_MALL_BPCG_GPU/STRU (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_SDFT_MALL_BPCG_GPU/result.ref (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_SDFT_MALL_GPU/INPUT (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_SDFT_MALL_GPU/KPT (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_SDFT_MALL_GPU/README (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_SDFT_MALL_GPU/STRU (100%) rename tests/{06_SDFT => 16_SDFT_GPU}/187_PW_SDFT_MALL_GPU/result.ref (100%) diff --git a/tests/06_SDFT/CASES_CPU.txt b/tests/06_SDFT/CASES_CPU.txt new file mode 100644 index 0000000000..88a2297d17 --- /dev/null +++ b/tests/06_SDFT/CASES_CPU.txt @@ -0,0 +1,23 @@ +180_PW_SDFT_10S_M +180_PW_SDFT_10S_P +181_PW_SDFT_5D10S +182_PW_SDFT_ALL +183_PW_MD_SDFT_10S +183_PW_MD_SDFT_5D10S +183_PW_MD_SDFT_ALL +184_PW_BNDKPAR_SDFT_ALL +184_PW_BNDKPAR_SDFT_MALL +184_PW_BNDPAR_SDFT_10S +184_PW_BNDPAR_SDFT_5D10S +184_PW_BPCG_SDFT_5D11S +184_PW_KPAR_SDFT_ALL +185_PW_SDFT_10D10S_METHD2 +185_PW_SDFT_10S_METHD2 +186_PW_KG_100 +186_PW_NLKG_100 +186_PW_NSCF_KG_100 +186_PW_SDOS_10D10S +186_PW_SDOS_MALL +186_PW_SKG_10D10S +186_PW_SKG_ALL +186_PW_SNLKG_10D10S diff --git a/tests/06_SDFT/CMakeLists.txt b/tests/06_SDFT/CMakeLists.txt new file mode 100644 index 0000000000..e7c13b6059 --- /dev/null +++ b/tests/06_SDFT/CMakeLists.txt @@ -0,0 +1,16 @@ +enable_testing() + +find_program(BASH bash) +if(ENABLE_ASAN) + add_test( + NAME 06_SDFT_test_with_asan + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/06_SDFT + ) +else() + add_test( + NAME 06_SDFT_test + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/06_SDFT + ) +endif() diff --git a/tests/06_SDFT/186_PW_KG_100_GPU/INPUT b/tests/16_SDFT_GPU/186_PW_KG_100_GPU/INPUT similarity index 100% rename from tests/06_SDFT/186_PW_KG_100_GPU/INPUT rename to tests/16_SDFT_GPU/186_PW_KG_100_GPU/INPUT diff --git a/tests/06_SDFT/186_PW_KG_100_GPU/KPT b/tests/16_SDFT_GPU/186_PW_KG_100_GPU/KPT similarity index 100% rename from tests/06_SDFT/186_PW_KG_100_GPU/KPT rename to tests/16_SDFT_GPU/186_PW_KG_100_GPU/KPT diff --git a/tests/06_SDFT/186_PW_KG_100_GPU/README b/tests/16_SDFT_GPU/186_PW_KG_100_GPU/README similarity index 100% rename from tests/06_SDFT/186_PW_KG_100_GPU/README rename to tests/16_SDFT_GPU/186_PW_KG_100_GPU/README diff --git a/tests/06_SDFT/186_PW_KG_100_GPU/STRU b/tests/16_SDFT_GPU/186_PW_KG_100_GPU/STRU similarity index 100% rename from tests/06_SDFT/186_PW_KG_100_GPU/STRU rename to tests/16_SDFT_GPU/186_PW_KG_100_GPU/STRU diff --git a/tests/06_SDFT/186_PW_KG_100_GPU/refOnsager.txt b/tests/16_SDFT_GPU/186_PW_KG_100_GPU/refOnsager.txt similarity index 100% rename from tests/06_SDFT/186_PW_KG_100_GPU/refOnsager.txt rename to tests/16_SDFT_GPU/186_PW_KG_100_GPU/refOnsager.txt diff --git a/tests/06_SDFT/186_PW_KG_100_GPU/result.ref b/tests/16_SDFT_GPU/186_PW_KG_100_GPU/result.ref similarity index 100% rename from tests/06_SDFT/186_PW_KG_100_GPU/result.ref rename to tests/16_SDFT_GPU/186_PW_KG_100_GPU/result.ref diff --git a/tests/06_SDFT/186_PW_SKG_MALL_GPU/INPUT b/tests/16_SDFT_GPU/186_PW_SKG_MALL_GPU/INPUT similarity index 100% rename from tests/06_SDFT/186_PW_SKG_MALL_GPU/INPUT rename to tests/16_SDFT_GPU/186_PW_SKG_MALL_GPU/INPUT diff --git a/tests/06_SDFT/186_PW_SKG_MALL_GPU/KPT b/tests/16_SDFT_GPU/186_PW_SKG_MALL_GPU/KPT similarity index 100% rename from tests/06_SDFT/186_PW_SKG_MALL_GPU/KPT rename to tests/16_SDFT_GPU/186_PW_SKG_MALL_GPU/KPT diff --git a/tests/06_SDFT/186_PW_SKG_MALL_GPU/README b/tests/16_SDFT_GPU/186_PW_SKG_MALL_GPU/README similarity index 100% rename from tests/06_SDFT/186_PW_SKG_MALL_GPU/README rename to tests/16_SDFT_GPU/186_PW_SKG_MALL_GPU/README diff --git a/tests/06_SDFT/186_PW_SKG_MALL_GPU/STRU b/tests/16_SDFT_GPU/186_PW_SKG_MALL_GPU/STRU similarity index 100% rename from tests/06_SDFT/186_PW_SKG_MALL_GPU/STRU rename to tests/16_SDFT_GPU/186_PW_SKG_MALL_GPU/STRU diff --git a/tests/06_SDFT/186_PW_SKG_MALL_GPU/refOnsager.txt b/tests/16_SDFT_GPU/186_PW_SKG_MALL_GPU/refOnsager.txt similarity index 100% rename from tests/06_SDFT/186_PW_SKG_MALL_GPU/refOnsager.txt rename to tests/16_SDFT_GPU/186_PW_SKG_MALL_GPU/refOnsager.txt diff --git a/tests/06_SDFT/186_PW_SKG_MALL_GPU/result.ref b/tests/16_SDFT_GPU/186_PW_SKG_MALL_GPU/result.ref similarity index 100% rename from tests/06_SDFT/186_PW_SKG_MALL_GPU/result.ref rename to tests/16_SDFT_GPU/186_PW_SKG_MALL_GPU/result.ref diff --git a/tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/INPUT b/tests/16_SDFT_GPU/187_PW_MD_SDFT_ALL_GPU/INPUT similarity index 100% rename from tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/INPUT rename to tests/16_SDFT_GPU/187_PW_MD_SDFT_ALL_GPU/INPUT diff --git a/tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/KPT b/tests/16_SDFT_GPU/187_PW_MD_SDFT_ALL_GPU/KPT similarity index 100% rename from tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/KPT rename to tests/16_SDFT_GPU/187_PW_MD_SDFT_ALL_GPU/KPT diff --git a/tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/README b/tests/16_SDFT_GPU/187_PW_MD_SDFT_ALL_GPU/README similarity index 100% rename from tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/README rename to tests/16_SDFT_GPU/187_PW_MD_SDFT_ALL_GPU/README diff --git a/tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/STRU b/tests/16_SDFT_GPU/187_PW_MD_SDFT_ALL_GPU/STRU similarity index 100% rename from tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/STRU rename to tests/16_SDFT_GPU/187_PW_MD_SDFT_ALL_GPU/STRU diff --git a/tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/result.ref b/tests/16_SDFT_GPU/187_PW_MD_SDFT_ALL_GPU/result.ref similarity index 100% rename from tests/06_SDFT/187_PW_MD_SDFT_ALL_GPU/result.ref rename to tests/16_SDFT_GPU/187_PW_MD_SDFT_ALL_GPU/result.ref diff --git a/tests/06_SDFT/187_PW_SDFT_ALL_GPU/INPUT b/tests/16_SDFT_GPU/187_PW_SDFT_ALL_GPU/INPUT similarity index 100% rename from tests/06_SDFT/187_PW_SDFT_ALL_GPU/INPUT rename to tests/16_SDFT_GPU/187_PW_SDFT_ALL_GPU/INPUT diff --git a/tests/06_SDFT/187_PW_SDFT_ALL_GPU/KPT b/tests/16_SDFT_GPU/187_PW_SDFT_ALL_GPU/KPT similarity index 100% rename from tests/06_SDFT/187_PW_SDFT_ALL_GPU/KPT rename to tests/16_SDFT_GPU/187_PW_SDFT_ALL_GPU/KPT diff --git a/tests/06_SDFT/187_PW_SDFT_ALL_GPU/README b/tests/16_SDFT_GPU/187_PW_SDFT_ALL_GPU/README similarity index 100% rename from tests/06_SDFT/187_PW_SDFT_ALL_GPU/README rename to tests/16_SDFT_GPU/187_PW_SDFT_ALL_GPU/README diff --git a/tests/06_SDFT/187_PW_SDFT_ALL_GPU/STRU b/tests/16_SDFT_GPU/187_PW_SDFT_ALL_GPU/STRU similarity index 100% rename from tests/06_SDFT/187_PW_SDFT_ALL_GPU/STRU rename to tests/16_SDFT_GPU/187_PW_SDFT_ALL_GPU/STRU diff --git a/tests/06_SDFT/187_PW_SDFT_ALL_GPU/result.ref b/tests/16_SDFT_GPU/187_PW_SDFT_ALL_GPU/result.ref similarity index 100% rename from tests/06_SDFT/187_PW_SDFT_ALL_GPU/result.ref rename to tests/16_SDFT_GPU/187_PW_SDFT_ALL_GPU/result.ref diff --git a/tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/INPUT b/tests/16_SDFT_GPU/187_PW_SDFT_MALL_BPCG_GPU/INPUT similarity index 100% rename from tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/INPUT rename to tests/16_SDFT_GPU/187_PW_SDFT_MALL_BPCG_GPU/INPUT diff --git a/tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/KPT b/tests/16_SDFT_GPU/187_PW_SDFT_MALL_BPCG_GPU/KPT similarity index 100% rename from tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/KPT rename to tests/16_SDFT_GPU/187_PW_SDFT_MALL_BPCG_GPU/KPT diff --git a/tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/README b/tests/16_SDFT_GPU/187_PW_SDFT_MALL_BPCG_GPU/README similarity index 100% rename from tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/README rename to tests/16_SDFT_GPU/187_PW_SDFT_MALL_BPCG_GPU/README diff --git a/tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/STRU b/tests/16_SDFT_GPU/187_PW_SDFT_MALL_BPCG_GPU/STRU similarity index 100% rename from tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/STRU rename to tests/16_SDFT_GPU/187_PW_SDFT_MALL_BPCG_GPU/STRU diff --git a/tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/result.ref b/tests/16_SDFT_GPU/187_PW_SDFT_MALL_BPCG_GPU/result.ref similarity index 100% rename from tests/06_SDFT/187_PW_SDFT_MALL_BPCG_GPU/result.ref rename to tests/16_SDFT_GPU/187_PW_SDFT_MALL_BPCG_GPU/result.ref diff --git a/tests/06_SDFT/187_PW_SDFT_MALL_GPU/INPUT b/tests/16_SDFT_GPU/187_PW_SDFT_MALL_GPU/INPUT similarity index 100% rename from tests/06_SDFT/187_PW_SDFT_MALL_GPU/INPUT rename to tests/16_SDFT_GPU/187_PW_SDFT_MALL_GPU/INPUT diff --git a/tests/06_SDFT/187_PW_SDFT_MALL_GPU/KPT b/tests/16_SDFT_GPU/187_PW_SDFT_MALL_GPU/KPT similarity index 100% rename from tests/06_SDFT/187_PW_SDFT_MALL_GPU/KPT rename to tests/16_SDFT_GPU/187_PW_SDFT_MALL_GPU/KPT diff --git a/tests/06_SDFT/187_PW_SDFT_MALL_GPU/README b/tests/16_SDFT_GPU/187_PW_SDFT_MALL_GPU/README similarity index 100% rename from tests/06_SDFT/187_PW_SDFT_MALL_GPU/README rename to tests/16_SDFT_GPU/187_PW_SDFT_MALL_GPU/README diff --git a/tests/06_SDFT/187_PW_SDFT_MALL_GPU/STRU b/tests/16_SDFT_GPU/187_PW_SDFT_MALL_GPU/STRU similarity index 100% rename from tests/06_SDFT/187_PW_SDFT_MALL_GPU/STRU rename to tests/16_SDFT_GPU/187_PW_SDFT_MALL_GPU/STRU diff --git a/tests/06_SDFT/187_PW_SDFT_MALL_GPU/result.ref b/tests/16_SDFT_GPU/187_PW_SDFT_MALL_GPU/result.ref similarity index 100% rename from tests/06_SDFT/187_PW_SDFT_MALL_GPU/result.ref rename to tests/16_SDFT_GPU/187_PW_SDFT_MALL_GPU/result.ref From 5f1230c3be002ef538d7688935153f377c1f7f84 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:46:16 +0800 Subject: [PATCH 21/37] add integrate tests 07_OFDFT --- tests/07_OFDFT/CASES_CPU.txt | 27 +++++++++++++++++++++++++++ tests/07_OFDFT/CMakeLists.txt | 16 ++++++++++++++++ 2 files changed, 43 insertions(+) create mode 100644 tests/07_OFDFT/CASES_CPU.txt create mode 100644 tests/07_OFDFT/CMakeLists.txt diff --git a/tests/07_OFDFT/CASES_CPU.txt b/tests/07_OFDFT/CASES_CPU.txt new file mode 100644 index 0000000000..cb52f5c912 --- /dev/null +++ b/tests/07_OFDFT/CASES_CPU.txt @@ -0,0 +1,27 @@ +901_OF_OP_CG1 +901_OF_OP_CG2 +901_OF_OP_TN +902_OF_KE_CPN5 +902_OF_KE_LKT +902_OF_KE_MPN +902_OF_KE_TF +902_OF_KE_TF+ +902_OF_KE_vW +902_OF_KE_WT +903_OF_TF_weight +903_OF_vW_weight +903_OF_WT_alphabeta +903_OF_WT_HOLD +903_OF_WT_readKernel +903_OF_WT_RHO0 +904_OF_CO_Energy +904_OF_CO_Potential +905_OF_FFT_fullpwdim_1 +905_OF_FFT_fullpwdim_2 +905_OF_FFT_fullpw_off +906_OF_LibxcPBE +907_OF_LPS +919_OF_out_elf +920_OF_MD_LDA +920_OF_MD_LibxcPBE +921_OF_CR_LDA diff --git a/tests/07_OFDFT/CMakeLists.txt b/tests/07_OFDFT/CMakeLists.txt new file mode 100644 index 0000000000..4a9bc2f7ca --- /dev/null +++ b/tests/07_OFDFT/CMakeLists.txt @@ -0,0 +1,16 @@ +enable_testing() + +find_program(BASH bash) +if(ENABLE_ASAN) + add_test( + NAME 07_OFDFT_test_with_asan + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/07_OFDFT + ) +else() + add_test( + NAME 07_OFDFT_test + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/07_OFDFT + ) +endif() From f165a813780942960d0ce0432763cbafee71cc73 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:47:22 +0800 Subject: [PATCH 22/37] add integrate tests 08_EXX --- tests/08_EXX/CMakeLists.txt | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/08_EXX/CMakeLists.txt b/tests/08_EXX/CMakeLists.txt index 9a5de8a4d4..58cc2b4625 100644 --- a/tests/08_EXX/CMakeLists.txt +++ b/tests/08_EXX/CMakeLists.txt @@ -3,14 +3,14 @@ enable_testing() find_program(BASH bash) if(ENABLE_ASAN) add_test( - NAME EXX_test_with_asan + NAME 08_EXX_test_with_asan COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/04_EXX + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/08_EXX ) else() add_test( - NAME EXX_test + NAME 08_EXX_test COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/04_EXX + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/08_EXX ) endif() From 6dc4ffb8687a1a460ab830e0dd86ab9f844309fa Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:48:39 +0800 Subject: [PATCH 23/37] update 09_DeePKS integrate tests --- tests/09_DeePKS/CMakeLists.txt | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/tests/09_DeePKS/CMakeLists.txt b/tests/09_DeePKS/CMakeLists.txt index 637c92e8e5..8d3dfb4556 100644 --- a/tests/09_DeePKS/CMakeLists.txt +++ b/tests/09_DeePKS/CMakeLists.txt @@ -3,26 +3,26 @@ enable_testing() find_program(BASH bash) if(ENABLE_ASAN) add_test( - NAME deepks_test_with_asan + NAME 09_DeePKS_test_with_asan COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/deepks + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/09_DeePKS ) add_test( - NAME deepks_test1_with_asan + NAME 09_DeePKS_test1_with_asan COMMAND ${BASH} Autotest1.sh -a ${CMAKE_CURRENT_BINARY_DIR}/../../source/module_hamilt_lcao/module_deepks/test/test_deepks - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/deepks + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/09_DeePKS ) else() add_test( - NAME deepks_test + NAME 09_DeePKS_test COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/deepks + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/09_DeePKS ) # TODO: I will rewrite the unit tests and remove 604 to module_deepks/test/ add_test( - NAME deepks_test1 + NAME 09_DeePKS_test1 COMMAND ${BASH} Autotest1.sh -a ${CMAKE_CURRENT_BINARY_DIR}/../../source/module_hamilt_lcao/module_deepks/test/test_deepks - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/deepks + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/09_DeePKS ) endif() From 467b1c0bb9b26a03d6d5a4674e642e5cda44af57 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 17:51:21 +0800 Subject: [PATCH 24/37] add 10_others integrate tests --- .../{401_NP_KP_sp => 01_NP_KP_sp}/INPUT | 0 .../10_others/{401_NP_KP_sp => 01_NP_KP_sp}/KPT | 0 .../{401_NP_KP_sp => 01_NP_KP_sp}/README | 0 .../10_others/{401_NP_KP_sp => 01_NP_KP_sp}/STRU | 0 .../{401_NP_KP_sp => 01_NP_KP_sp}/result.ref | 0 .../{401_NP_KP_spd => 02_NP_KP_spd}/INPUT | 0 .../{401_NP_KP_spd => 02_NP_KP_spd}/KPT | 0 .../{401_NP_KP_spd => 02_NP_KP_spd}/README | 0 .../{401_NP_KP_spd => 02_NP_KP_spd}/STRU | 0 .../{401_NP_KP_spd => 02_NP_KP_spd}/result.ref | 0 .../{402_neighbor => 03_Neighbors}/INPUT | 0 .../10_others/{402_neighbor => 03_Neighbors}/KPT | 0 .../{402_neighbor => 03_Neighbors}/README | 0 .../{402_neighbor => 03_Neighbors}/STRU | 0 .../10_others/{402_neighbor => 03_Neighbors}/log | 0 .../{710_RDMFT_Si2 => 04_RDMFT_Si2}/INPUT | 0 .../{710_RDMFT_Si2 => 04_RDMFT_Si2}/KPT | 0 .../{710_RDMFT_Si2 => 04_RDMFT_Si2}/README | 0 .../{710_RDMFT_Si2 => 04_RDMFT_Si2}/STRU | 0 .../{710_RDMFT_Si2 => 04_RDMFT_Si2}/result.ref | 0 tests/10_others/CASES_CPU.txt | 3 +++ tests/10_others/CMakeLists.txt | 16 ++++++++++++++++ 22 files changed, 19 insertions(+) rename tests/10_others/{401_NP_KP_sp => 01_NP_KP_sp}/INPUT (100%) rename tests/10_others/{401_NP_KP_sp => 01_NP_KP_sp}/KPT (100%) rename tests/10_others/{401_NP_KP_sp => 01_NP_KP_sp}/README (100%) rename tests/10_others/{401_NP_KP_sp => 01_NP_KP_sp}/STRU (100%) rename tests/10_others/{401_NP_KP_sp => 01_NP_KP_sp}/result.ref (100%) rename tests/10_others/{401_NP_KP_spd => 02_NP_KP_spd}/INPUT (100%) rename tests/10_others/{401_NP_KP_spd => 02_NP_KP_spd}/KPT (100%) rename tests/10_others/{401_NP_KP_spd => 02_NP_KP_spd}/README (100%) rename tests/10_others/{401_NP_KP_spd => 02_NP_KP_spd}/STRU (100%) rename tests/10_others/{401_NP_KP_spd => 02_NP_KP_spd}/result.ref (100%) rename tests/10_others/{402_neighbor => 03_Neighbors}/INPUT (100%) rename tests/10_others/{402_neighbor => 03_Neighbors}/KPT (100%) rename tests/10_others/{402_neighbor => 03_Neighbors}/README (100%) rename tests/10_others/{402_neighbor => 03_Neighbors}/STRU (100%) rename tests/10_others/{402_neighbor => 03_Neighbors}/log (100%) rename tests/10_others/{710_RDMFT_Si2 => 04_RDMFT_Si2}/INPUT (100%) rename tests/10_others/{710_RDMFT_Si2 => 04_RDMFT_Si2}/KPT (100%) rename tests/10_others/{710_RDMFT_Si2 => 04_RDMFT_Si2}/README (100%) rename tests/10_others/{710_RDMFT_Si2 => 04_RDMFT_Si2}/STRU (100%) rename tests/10_others/{710_RDMFT_Si2 => 04_RDMFT_Si2}/result.ref (100%) create mode 100644 tests/10_others/CASES_CPU.txt create mode 100644 tests/10_others/CMakeLists.txt diff --git a/tests/10_others/401_NP_KP_sp/INPUT b/tests/10_others/01_NP_KP_sp/INPUT similarity index 100% rename from tests/10_others/401_NP_KP_sp/INPUT rename to tests/10_others/01_NP_KP_sp/INPUT diff --git a/tests/10_others/401_NP_KP_sp/KPT b/tests/10_others/01_NP_KP_sp/KPT similarity index 100% rename from tests/10_others/401_NP_KP_sp/KPT rename to tests/10_others/01_NP_KP_sp/KPT diff --git a/tests/10_others/401_NP_KP_sp/README b/tests/10_others/01_NP_KP_sp/README similarity index 100% rename from tests/10_others/401_NP_KP_sp/README rename to tests/10_others/01_NP_KP_sp/README diff --git a/tests/10_others/401_NP_KP_sp/STRU b/tests/10_others/01_NP_KP_sp/STRU similarity index 100% rename from tests/10_others/401_NP_KP_sp/STRU rename to tests/10_others/01_NP_KP_sp/STRU diff --git a/tests/10_others/401_NP_KP_sp/result.ref b/tests/10_others/01_NP_KP_sp/result.ref similarity index 100% rename from tests/10_others/401_NP_KP_sp/result.ref rename to tests/10_others/01_NP_KP_sp/result.ref diff --git a/tests/10_others/401_NP_KP_spd/INPUT b/tests/10_others/02_NP_KP_spd/INPUT similarity index 100% rename from tests/10_others/401_NP_KP_spd/INPUT rename to tests/10_others/02_NP_KP_spd/INPUT diff --git a/tests/10_others/401_NP_KP_spd/KPT b/tests/10_others/02_NP_KP_spd/KPT similarity index 100% rename from tests/10_others/401_NP_KP_spd/KPT rename to tests/10_others/02_NP_KP_spd/KPT diff --git a/tests/10_others/401_NP_KP_spd/README b/tests/10_others/02_NP_KP_spd/README similarity index 100% rename from tests/10_others/401_NP_KP_spd/README rename to tests/10_others/02_NP_KP_spd/README diff --git a/tests/10_others/401_NP_KP_spd/STRU b/tests/10_others/02_NP_KP_spd/STRU similarity index 100% rename from tests/10_others/401_NP_KP_spd/STRU rename to tests/10_others/02_NP_KP_spd/STRU diff --git a/tests/10_others/401_NP_KP_spd/result.ref b/tests/10_others/02_NP_KP_spd/result.ref similarity index 100% rename from tests/10_others/401_NP_KP_spd/result.ref rename to tests/10_others/02_NP_KP_spd/result.ref diff --git a/tests/10_others/402_neighbor/INPUT b/tests/10_others/03_Neighbors/INPUT similarity index 100% rename from tests/10_others/402_neighbor/INPUT rename to tests/10_others/03_Neighbors/INPUT diff --git a/tests/10_others/402_neighbor/KPT b/tests/10_others/03_Neighbors/KPT similarity index 100% rename from tests/10_others/402_neighbor/KPT rename to tests/10_others/03_Neighbors/KPT diff --git a/tests/10_others/402_neighbor/README b/tests/10_others/03_Neighbors/README similarity index 100% rename from tests/10_others/402_neighbor/README rename to tests/10_others/03_Neighbors/README diff --git a/tests/10_others/402_neighbor/STRU b/tests/10_others/03_Neighbors/STRU similarity index 100% rename from tests/10_others/402_neighbor/STRU rename to tests/10_others/03_Neighbors/STRU diff --git a/tests/10_others/402_neighbor/log b/tests/10_others/03_Neighbors/log similarity index 100% rename from tests/10_others/402_neighbor/log rename to tests/10_others/03_Neighbors/log diff --git a/tests/10_others/710_RDMFT_Si2/INPUT b/tests/10_others/04_RDMFT_Si2/INPUT similarity index 100% rename from tests/10_others/710_RDMFT_Si2/INPUT rename to tests/10_others/04_RDMFT_Si2/INPUT diff --git a/tests/10_others/710_RDMFT_Si2/KPT b/tests/10_others/04_RDMFT_Si2/KPT similarity index 100% rename from tests/10_others/710_RDMFT_Si2/KPT rename to tests/10_others/04_RDMFT_Si2/KPT diff --git a/tests/10_others/710_RDMFT_Si2/README b/tests/10_others/04_RDMFT_Si2/README similarity index 100% rename from tests/10_others/710_RDMFT_Si2/README rename to tests/10_others/04_RDMFT_Si2/README diff --git a/tests/10_others/710_RDMFT_Si2/STRU b/tests/10_others/04_RDMFT_Si2/STRU similarity index 100% rename from tests/10_others/710_RDMFT_Si2/STRU rename to tests/10_others/04_RDMFT_Si2/STRU diff --git a/tests/10_others/710_RDMFT_Si2/result.ref b/tests/10_others/04_RDMFT_Si2/result.ref similarity index 100% rename from tests/10_others/710_RDMFT_Si2/result.ref rename to tests/10_others/04_RDMFT_Si2/result.ref diff --git a/tests/10_others/CASES_CPU.txt b/tests/10_others/CASES_CPU.txt new file mode 100644 index 0000000000..45304cf0b0 --- /dev/null +++ b/tests/10_others/CASES_CPU.txt @@ -0,0 +1,3 @@ +01_NP_KP_sp +02_NP_KP_spd +04_RDMFT_Si2 diff --git a/tests/10_others/CMakeLists.txt b/tests/10_others/CMakeLists.txt new file mode 100644 index 0000000000..eb24543091 --- /dev/null +++ b/tests/10_others/CMakeLists.txt @@ -0,0 +1,16 @@ +enable_testing() + +find_program(BASH bash) +if(ENABLE_ASAN) + add_test( + NAME 10_others_test_with_asan + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/10_others + ) +else() + add_test( + NAME 10_others_test + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/10_others + ) +endif() From d9d94710c4e4cc5a5c408a095f215d3154a85d07 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 18:00:07 +0800 Subject: [PATCH 25/37] update GPU tests and yml file --- .github/workflows/cuda.yml | 11 +- tests/11_PW_GPU/CASES_GPU.txt | 29 +++ tests/16_SDFT_GPU/CASES_GPU.txt | 6 + tests/integrate/CASES_CPU.txt | 326 -------------------------------- tests/integrate/CASES_GPU.txt | 29 --- 5 files changed, 43 insertions(+), 358 deletions(-) create mode 100644 tests/11_PW_GPU/CASES_GPU.txt create mode 100644 tests/16_SDFT_GPU/CASES_GPU.txt diff --git a/.github/workflows/cuda.yml b/.github/workflows/cuda.yml index 3e2bf218a0..c17b090013 100644 --- a/.github/workflows/cuda.yml +++ b/.github/workflows/cuda.yml @@ -37,7 +37,12 @@ jobs: cmake --build build -j4 cmake --install build - - name: Test + - name: Test 11_PW_GPU run: | - cd tests/integrate - bash Autotest.sh -n 2 -f CASES_GPU.txt + cd tests/11_PW_GPU + bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt + + - name: Test 16_SDFT_GPU + run: | + cd tests/16_SDFT_GPU + bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt diff --git a/tests/11_PW_GPU/CASES_GPU.txt b/tests/11_PW_GPU/CASES_GPU.txt new file mode 100644 index 0000000000..3d2b1b09a1 --- /dev/null +++ b/tests/11_PW_GPU/CASES_GPU.txt @@ -0,0 +1,29 @@ +102_PW_CG_GPU +102_PW_DA_davidson_GPU +102_PW_BPCG_GPU +107_PW_outWfcPw_GPU +186_PW_KG_100_GPU +186_PW_SKG_MALL_GPU +187_PW_SDFT_ALL_GPU +187_PW_SDFT_MALL_GPU +187_PW_SDFT_MALL_BPCG_GPU +187_PW_MD_SDFT_ALL_GPU +930_NO_BI2SE2CU2O2_GPU +930_NO_BI2SE2CU2O2_k_GPU +931_NO_H20_GPU +932_NO_H2_dzp_GPU +932_NO_H2_dzp_ns2_GPU +932_NO_H2_sz_GPU +932_NO_H2_sz_ns2_GPU +933_NO_H_dzp_GPU +933_NO_H_dzp_ns2_GPU +934_NO_Si2_dzp_GPU +934_NO_Si2_dzp_neq_GPU +934_NO_Si2_dzp_neq_ns2_GPU +934_NO_Si2_dzp_neq_ns2_k_GPU +934_NO_Si2_dzp_ns2_GPU +934_NO_Si2_tzdp_GPU +934_NO_Si2_tzdp_neq_GPU +934_NO_Si2_tzdp_neq_ns2_GPU +934_NO_Si2_tzdp_ns2_GPU +935_NO_Si2_tzdp_ns2_k_GPU diff --git a/tests/16_SDFT_GPU/CASES_GPU.txt b/tests/16_SDFT_GPU/CASES_GPU.txt new file mode 100644 index 0000000000..d3e55c120b --- /dev/null +++ b/tests/16_SDFT_GPU/CASES_GPU.txt @@ -0,0 +1,6 @@ +186_PW_KG_100_GPU +186_PW_SKG_MALL_GPU +187_PW_MD_SDFT_ALL_GPU +187_PW_SDFT_ALL_GPU +187_PW_SDFT_MALL_BPCG_GPU +187_PW_SDFT_MALL_GPU diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt index 49940c2aca..e69de29bb2 100644 --- a/tests/integrate/CASES_CPU.txt +++ b/tests/integrate/CASES_CPU.txt @@ -1,326 +0,0 @@ -101_PW_15 -101_PW_15_f -101_PW_15_LDA -101_PW_15_LibxcLDA -101_PW_15_lowz -101_PW_BLPS -101_PW_Coulomb -101_PW_GTH_CF_CS_Si -101_PW_LPS6 -101_PW_LPS8 -101_PW_UPF100_Al -101_PW_UPF100_RAPPE_Fe -101_PW_UPF100_USPP_Fe -101_PW_UPF201 -101_PW_UPF201_Al -101_PW_UPF201_BLPS -101_PW_UPF201_Eu -101_PW_UPF201_UPF100 -101_PW_UPF201_USPP_Fe -101_PW_UPF201_USPP_NaCl -101_PW_UPF201_USPP_NCPP -101_PW_VWR -102_PW_DA_davidson -102_PW_BPCG -102_PW_BPCG_BP -102_PW_CG -102_PW_DS_davsubspace -102_PW_DS_davsubspace_sca -102_PW_PINT_RKS -102_PW_PINT_UKS -103_PW_15_CF_CS_S1_smallg -103_PW_15_CF_CS_S2_smallg -103_PW_15_CS_CF -103_PW_15_CS_CF_bspline -103_PW_CF_CS_S1_smallg -103_PW_CF_CS_S2_smallg -103_PW_OU_CS_CF -104_PW_AF_magnetic -104_PW_FM_magnetic -104_PW_NC -105_PW_FD_smearing -105_PW_FX_smearing -105_PW_GA_smearing -105_PW_M2_smearing -105_PW_MP_smearing -105_PW_MV_smearing -106_PW_BD_chargemixing -106_PW_KK_chargemixing -106_PW_PK_chargemixing -106_PW_PL_chargemixing -106_PW_PU_chargemixing -107_PW_CHG_mismatch -107_PW_OBOD_MemSaver -107_PW_OB_outputbands -107_PW_OD_outputdos -107_PW_OK -107_PW_outWfcPw -107_PW_outWfcR -107_PW_W90 -108_PW_RE -108_PW_RE_MB -108_PW_RE_MG -108_PW_RE_NEW -108_PW_RE_PINT_RKS -109_PW_CR -109_PW_CR_fix_a -109_PW_CR_fix_ab -109_PW_CR_fix_abc -109_PW_CR_fix_ac -109_PW_CR_fix_b -109_PW_CR_fix_bc -109_PW_CR_fix_c -109_PW_CR_moveatoms -110_PW_SY -110_PW_SY_symmetry -110_PW_SY_symmetry_6K -110_PW_SY_symmetry_LiRh -111_PW_elec_add -111_PW_elec_minus -111_PW_S2_elec_add -111_PW_S2_elec_minus -112_PW_dipole -112_PW_efield -113_PW_gatefield -114_PW_BD_15 -115_PW_sol_H2 -115_PW_sol_H2O -116_PW_scan_Si2 -116_PW_scan_Si2_nspin2 -117_PW_out_pot -117_PW_out_pot_nscf -118_PW_CHG_BINARY -118_PW_WFC_BINARY -119_PW_out_elf -120_PW_KP_MD_MSST -#120_PW_KP_MD_MSST_level2 -120_PW_KP_MD_NPT -120_PW_KP_MD_NVT -121_PW_KPAR -121_PW_kspacing -127_PW_15_PK_AF -127_PW_15_PK_AF_wfcinit -123_PW_zero_atom -128_PW_zero_ntype -133_PW_DJ_PK -135_PW_15_PK -140_PW_15_SO -140_PW_15_SO_average -140_PW_15_SO_wfcinit -150_PW_15_CR_VDW3 -160_PW_DJ_PK_PU_SO -170_PW_MD_1O -170_PW_MD_2O -180_PW_SDFT_10S_M -180_PW_SDFT_10S_P -181_PW_SDFT_5D10S -182_PW_SDFT_ALL -183_PW_MD_SDFT_10S -183_PW_MD_SDFT_5D10S -183_PW_MD_SDFT_ALL -184_PW_BNDKPAR_SDFT_ALL -184_PW_BNDKPAR_SDFT_MALL -184_PW_BNDPAR_SDFT_10S -184_PW_BNDPAR_SDFT_5D10S -184_PW_BPCG_SDFT_5D11S -184_PW_KPAR_SDFT_ALL -185_PW_SDFT_10D10S_METHD2 -185_PW_SDFT_10S_METHD2 -186_PW_KG_100 -186_PW_NLKG_100 -186_PW_NSCF_KG_100 -186_PW_SDOS_10D10S -186_PW_SDOS_MALL -186_PW_SKG_10D10S -186_PW_SKG_ALL -186_PW_SNLKG_10D10S -190_PW_PBE0 -201_NO_15_f_pseudopots -201_NO_15_pseudopots -201_NO_15_pseudopots_kpar -201_NO_KP_15_CF_CS_Si -201_NO_KP_DJ_CF_CS_GaAs -201_NO_KP_DJ_Si -201_NO_OU_pseudopots -201_NO_upf201_pseudopots -201_NO_GTH_CF_CS_Si -203_NO_bspline -203_NO_CF_CS_S1_smallg -203_NO_CF_CS_S2_smallg -204_NO_KP_AFM -204_NO_KP_FM -204_NO_KP_NC -204_NO_NC -207_NO_KP_OB -207_NO_KP_OD -207_NO_KP_OH_nscf -207_NO_KP_OH -207_NO_KP_OH2 -207_NO_KP_OHS_SPIN4 -207_NO_KP_OTdH -207_NO_KP_OXC -207_NO_OK -207_NO_KP_OS -208_NO_KP_CF_RE -208_NO_KP_CS_CR -208_NO_KP_RE_MB -211_NO_elec_add -211_NO_elec_minus -211_NO_S2_elec_add -211_NO_S2_nupdown0 -211_NO_S2_elec_minus -212_NO_KP_get_wf -212_NO_wfc_out -213_NO_mulliken -214_NO_mulliken_nscf -215_NO_sol_H2 -216_NO_scan_Si2 -217_NO_out_pot -217_NO_out_pot_nscf -219_NO_out_elf -220_NO_KP_MD_MSST -#220_NO_KP_MD_MSST_level2 -220_NO_KP_MD_NVT -220_NO_KP_MD_wfc_out -223_NO_zero_atom -240_NO_KP_15_SO -240_NO_KP_15_SO_average -250_NO_KP_CR_VDW2 -250_NO_KP_CR_VDW3 -250_NO_KP_CR_VDW3ABC -250_NO_KP_CR_VDW3BJ -260_NO_DJ_PK_PU_FM -260_NO_DJ_PK_PU_SO -260_NO_DJ_PK_PU_S1 -260_NO_DJ_PK_PU_AFM_URAMPING -270_NO_MD_1O -270_NO_MD_2O -283_NO_restart -284_NO_KP_symmetry -301_NO_GO_15_CF_CS -301_NO_GO_DJ_Si -304_NO_GO_AF -304_NO_GO_AF_atommag -304_NO_GO_FM -304_NO_GO_ocp -307_NO_GO_OH -307_NO_GO_OXC -308_NO_GO_CF_RE -308_NO_GO_CS_CR -308_NO_GO_RE_MB -311_NO_GO_elec_minus -311_NO_GO_S2_elec_minus -312_NO_GO_wfc_file -312_NO_GO_get_wf -312_NO_GO_wfc_get_pchg -312_NO_GO_wfc_out -313_NO_GO_mulliken -314_NO_GO_dm_out -315_NO_sol_H2O -316_NO_scan_Si2 -320_NO_GO_MD_MSST -#320_NO_GO_MD_MSST_level2 -320_NO_GO_MD_NVT -345_NO_GO_BS -360_NO_15_GO_PU_AF -401_NP_KP_sp -401_NP_KP_spd -#402_neighbor -501_NO_GO_S1_HSE -502_NO_GO_S2_HSE -503_NO_KP_S4_HSE -504_NO_GO_S1_HSE_loop0 -505_NO_GO_RE_HSE -506_NO_KP_MD_HSE -507_NO_KP_CR_HSE -508_NO_KP_HSE_symm -509_NO_KP_HSE_comp -510_NO_KP_HF -511_NO_KP_PBE0 -551_NO_GO_LR -552_NO_GO_LR_PBE -553_NO_GO_LR_HF -554_NO_GO_ULR_HF -555_NO_KP_LR -601_NO_KP_TDDFT -601_NO_TDDFT -601_NO_TDDFT_CH -601_NO_TDDFT_CO -601_NO_TDDFT_CO_occ -601_NO_TDDFT_current -601_NO_TDDFT_DIR -601_NO_TDDFT_EDM -601_NO_TDDFT_ETRS -601_NO_TDDFT_HEAV -601_NO_TDDFT_HHG -601_NO_TDDFT_O3 -601_NO_TDDFT_restart -601_NO_TDDFT_Taylor -601_NO_TDDFT_TRAP -601_NO_TDDFT_TRI -601_NO_TDDFT_vel_H2 -601_NO_TDDFT_vel_Si -701_LJ_Anderson -701_LJ_Berendsen -701_LJ_FIRE -701_LJ_Langevin -701_LJ_MSST -701_LJ_NHC_NVT -701_LJ_NPT_aniso_none -701_LJ_NPT_aniso_xy -701_LJ_NPT_aniso_xz -701_LJ_NPT_aniso_yz -701_LJ_NPT_iso -701_LJ_NPT_tri -701_LJ_NVE -701_LJ_rescale_v -701_LJ_rescaling -#702_DP_Al -703_LJ_RE_rule1 -704_LJ_CR_multi_ele -705_LJ_single_rule2 -706_LJ_RE_stop -707_LJ_dry_run -710_RDMFT_Si2 -801_PW_LT_sc -802_PW_LT_fcc -803_PW_LT_bcc -804_PW_LT_hexagonal -805_PW_LT_trigonal -806_PW_LT_st -807_PW_LT_bct -808_PW_LT_so -809_PW_LT_baco -810_PW_LT_fco -811_PW_LT_bco -812_PW_LT_sm -813_PW_LT_bacm -814_PW_LT_triclinic -901_OF_OP_CG1 -901_OF_OP_CG2 -901_OF_OP_TN -902_OF_KE_TF -902_OF_KE_TF+ -902_OF_KE_vW -902_OF_KE_WT -902_OF_KE_LKT -902_OF_KE_MPN -902_OF_KE_CPN5 -903_OF_TF_weight -903_OF_vW_weight -903_OF_WT_alphabeta -903_OF_WT_HOLD -903_OF_WT_readKernel -903_OF_WT_RHO0 -904_OF_CO_Energy -904_OF_CO_Potential -905_OF_FFT_fullpwdim_1 -905_OF_FFT_fullpwdim_2 -905_OF_FFT_fullpw_off -906_OF_LibxcPBE -907_OF_LPS -919_OF_out_elf -920_OF_MD_LDA -920_OF_MD_LibxcPBE -921_OF_CR_LDA -922_NO_FeBiTe diff --git a/tests/integrate/CASES_GPU.txt b/tests/integrate/CASES_GPU.txt index 3d2b1b09a1..e69de29bb2 100644 --- a/tests/integrate/CASES_GPU.txt +++ b/tests/integrate/CASES_GPU.txt @@ -1,29 +0,0 @@ -102_PW_CG_GPU -102_PW_DA_davidson_GPU -102_PW_BPCG_GPU -107_PW_outWfcPw_GPU -186_PW_KG_100_GPU -186_PW_SKG_MALL_GPU -187_PW_SDFT_ALL_GPU -187_PW_SDFT_MALL_GPU -187_PW_SDFT_MALL_BPCG_GPU -187_PW_MD_SDFT_ALL_GPU -930_NO_BI2SE2CU2O2_GPU -930_NO_BI2SE2CU2O2_k_GPU -931_NO_H20_GPU -932_NO_H2_dzp_GPU -932_NO_H2_dzp_ns2_GPU -932_NO_H2_sz_GPU -932_NO_H2_sz_ns2_GPU -933_NO_H_dzp_GPU -933_NO_H_dzp_ns2_GPU -934_NO_Si2_dzp_GPU -934_NO_Si2_dzp_neq_GPU -934_NO_Si2_dzp_neq_ns2_GPU -934_NO_Si2_dzp_neq_ns2_k_GPU -934_NO_Si2_dzp_ns2_GPU -934_NO_Si2_tzdp_GPU -934_NO_Si2_tzdp_neq_GPU -934_NO_Si2_tzdp_neq_ns2_GPU -934_NO_Si2_tzdp_ns2_GPU -935_NO_Si2_tzdp_ns2_k_GPU From 3a6053e29b17570d35a935ad960ede30f3a20e02 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 18:13:19 +0800 Subject: [PATCH 26/37] add two CMakeLists.txt --- tests/11_PW_GPU/CMakeLists.txt | 16 ++++++++++++++++ tests/16_SDFT_GPU/CMakeLists.txt | 16 ++++++++++++++++ 2 files changed, 32 insertions(+) create mode 100644 tests/11_PW_GPU/CMakeLists.txt create mode 100644 tests/16_SDFT_GPU/CMakeLists.txt diff --git a/tests/11_PW_GPU/CMakeLists.txt b/tests/11_PW_GPU/CMakeLists.txt new file mode 100644 index 0000000000..83b4b347ce --- /dev/null +++ b/tests/11_PW_GPU/CMakeLists.txt @@ -0,0 +1,16 @@ +enable_testing() + +find_program(BASH bash) +if(ENABLE_ASAN) + add_test( + NAME 11_PW_GPU_test_with_asan + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/11_PW_GPU + ) +else() + add_test( + NAME 11_PW_GPU_test + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/11_PW_GPU + ) +endif() diff --git a/tests/16_SDFT_GPU/CMakeLists.txt b/tests/16_SDFT_GPU/CMakeLists.txt new file mode 100644 index 0000000000..6fc736ca0b --- /dev/null +++ b/tests/16_SDFT_GPU/CMakeLists.txt @@ -0,0 +1,16 @@ +enable_testing() + +find_program(BASH bash) +if(ENABLE_ASAN) + add_test( + NAME 16_SDFT_GPU_test_with_asan + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/16_SDFT_GPU + ) +else() + add_test( + NAME 16_SDFT_GPU_test + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/16_SDFT_GPU + ) +endif() From c607f14960ebd96cf5e29f2ebd3a80597eaf7dc2 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 18:25:12 +0800 Subject: [PATCH 27/37] add testing cases in 11_PW_GPU --- tests/11_PW_GPU/CASES_GPU.txt | 9 ++------- 1 file changed, 2 insertions(+), 7 deletions(-) diff --git a/tests/11_PW_GPU/CASES_GPU.txt b/tests/11_PW_GPU/CASES_GPU.txt index 3d2b1b09a1..91592b3fea 100644 --- a/tests/11_PW_GPU/CASES_GPU.txt +++ b/tests/11_PW_GPU/CASES_GPU.txt @@ -1,13 +1,8 @@ +102_PW_BPCG_GPU 102_PW_CG_GPU 102_PW_DA_davidson_GPU -102_PW_BPCG_GPU 107_PW_outWfcPw_GPU -186_PW_KG_100_GPU -186_PW_SKG_MALL_GPU -187_PW_SDFT_ALL_GPU -187_PW_SDFT_MALL_GPU -187_PW_SDFT_MALL_BPCG_GPU -187_PW_MD_SDFT_ALL_GPU +107_PW_outWfcR_GPU 930_NO_BI2SE2CU2O2_GPU 930_NO_BI2SE2CU2O2_k_GPU 931_NO_H20_GPU From a226aaa04fc4d84c79f545d967210e0ad1da61a4 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 18:35:37 +0800 Subject: [PATCH 28/37] update test.yml --- .github/workflows/test.yml | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 12586c96bb..1b84d9089c 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -48,12 +48,16 @@ jobs: run: | cmake --build build -j8 cmake --install build + - name: Unit Test env: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - cmake --build build --target test ARGS="-V --timeout 1700 -E integrated_test" + cmake --build build --target test ARGS="-V --timeout 1700 -E integrate_test|01_PW \ + |02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS \ + |10_others|11_PW_GPU|16_SDFT_GPU" + - name: Integrated Test env: GTEST_COLOR: 'yes' @@ -61,3 +65,9 @@ jobs: run: | cmake --build build --target test ARGS="-V --timeout 1700 -R integrated_test" + - name: 01_PW Test + env: + GTEST_COLOR: 'yes' + OMP_NUM_THREADS: '2' + run: | + cmake --build build --target test ARGS="-V --timeout 1700 -E -R 01_PW" From 4efd927027605074b3a928cb9c6377937378eb5c Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 18:42:05 +0800 Subject: [PATCH 29/37] update test.yml --- .github/workflows/test.yml | 67 ++++++++++++++++++++++++++++++++++++-- 1 file changed, 64 insertions(+), 3 deletions(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 1b84d9089c..2032756acf 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -54,9 +54,7 @@ jobs: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - cmake --build build --target test ARGS="-V --timeout 1700 -E integrate_test|01_PW \ - |02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS \ - |10_others|11_PW_GPU|16_SDFT_GPU" + cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|16_SDFT_GPU'" - name: Integrated Test env: @@ -71,3 +69,66 @@ jobs: OMP_NUM_THREADS: '2' run: | cmake --build build --target test ARGS="-V --timeout 1700 -E -R 01_PW" + + - name: 02_NAO_Gamma Test + env: + GTEST_COLOR: 'yes' + OMP_NUM_THREADS: '2' + run: | + cmake --build build --target test ARGS="-V --timeout 1700 -E -R 02_NAO_Gamma" + + - name: 03_NAO_multik Test + env: + GTEST_COLOR: 'yes' + OMP_NUM_THREADS: '2' + run: | + cmake --build build --target test ARGS="-V --timeout 1700 -E -R 03_NAO_multik" + + - name: 04_LJ_DP Test + env: + GTEST_COLOR: 'yes' + OMP_NUM_THREADS: '2' + run: | + cmake --build build --target test ARGS="-V --timeout 1700 -E -R 04_LJ_DP" + + - name: 05_rtTDDFT Test + env: + GTEST_COLOR: 'yes' + OMP_NUM_THREADS: '2' + run: | + cmake --build build --target test ARGS="-V --timeout 1700 -E -R 05_rtTDDFT" + + - name: 06_SDFT Test + env: + GTEST_COLOR: 'yes' + OMP_NUM_THREADS: '2' + run: | + cmake --build build --target test ARGS="-V --timeout 1700 -E -R 06_SDFT" + + - name: 07_OFDFT Test + env: + GTEST_COLOR: 'yes' + OMP_NUM_THREADS: '2' + run: | + cmake --build build --target test ARGS="-V --timeout 1700 -E -R 07_OFDFT" + + - name: 08_EXX Test + env: + GTEST_COLOR: 'yes' + OMP_NUM_THREADS: '2' + run: | + cmake --build build --target test ARGS="-V --timeout 1700 -E -R 08_EXX" + + - name: 09_DeePKS Test + env: + GTEST_COLOR: 'yes' + OMP_NUM_THREADS: '2' + run: | + cmake --build build --target test ARGS="-V --timeout 1700 -E -R 09_DeePKS" + + - name: 10_others Test + env: + GTEST_COLOR: 'yes' + OMP_NUM_THREADS: '2' + run: | + cmake --build build --target test ARGS="-V --timeout 1700 -E -R 10_others" From 4d4c47ead4c5b8c82673a5913bfc76916e8af3d3 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 19:04:06 +0800 Subject: [PATCH 30/37] update CMakeLists.txt for various integrate tests --- tests/01_PW/CMakeLists.txt | 2 +- tests/02_NAO_Gamma/CMakeLists.txt | 2 +- tests/03_NAO_multik/CMakeLists.txt | 2 +- tests/04_LJ_DP/CMakeLists.txt | 2 +- tests/05_rtTDDFT/CMakeLists.txt | 2 +- tests/06_SDFT/CMakeLists.txt | 2 +- tests/07_OFDFT/CMakeLists.txt | 2 +- tests/08_EXX/CMakeLists.txt | 2 +- tests/09_DeePKS/CMakeLists.txt | 2 +- tests/10_others/CMakeLists.txt | 2 +- tests/11_PW_GPU/CMakeLists.txt | 2 +- tests/16_SDFT_GPU/CMakeLists.txt | 2 +- tests/integrate/Autotest.sh | 2 +- tests/integrate/general_info | 2 +- tests/integrate/tools/sum_cube.exe | Bin 0 -> 15072 bytes 15 files changed, 14 insertions(+), 14 deletions(-) create mode 100755 tests/integrate/tools/sum_cube.exe diff --git a/tests/01_PW/CMakeLists.txt b/tests/01_PW/CMakeLists.txt index 3d01230d9a..63fe496234 100644 --- a/tests/01_PW/CMakeLists.txt +++ b/tests/01_PW/CMakeLists.txt @@ -9,7 +9,7 @@ if(ENABLE_ASAN) ) else() add_test( - NAME 01_PW_test + NAME 01_PW COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 WORKING_DIRECTORY ${ABACUS_TEST_DIR}/01_PW ) diff --git a/tests/02_NAO_Gamma/CMakeLists.txt b/tests/02_NAO_Gamma/CMakeLists.txt index d2b9673108..e6a0472a50 100644 --- a/tests/02_NAO_Gamma/CMakeLists.txt +++ b/tests/02_NAO_Gamma/CMakeLists.txt @@ -9,7 +9,7 @@ if(ENABLE_ASAN) ) else() add_test( - NAME 02_NAO_Gamma_test + NAME 02_NAO_Gamma COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 WORKING_DIRECTORY ${ABACUS_TEST_DIR}/02_NAO_Gamma ) diff --git a/tests/03_NAO_multik/CMakeLists.txt b/tests/03_NAO_multik/CMakeLists.txt index 32758978c7..005c3791ef 100644 --- a/tests/03_NAO_multik/CMakeLists.txt +++ b/tests/03_NAO_multik/CMakeLists.txt @@ -9,7 +9,7 @@ if(ENABLE_ASAN) ) else() add_test( - NAME 03_NAO_multik_test + NAME 03_NAO_multik COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 WORKING_DIRECTORY ${ABACUS_TEST_DIR}/03_NAO_multik ) diff --git a/tests/04_LJ_DP/CMakeLists.txt b/tests/04_LJ_DP/CMakeLists.txt index a88f1e936b..a047d2b969 100644 --- a/tests/04_LJ_DP/CMakeLists.txt +++ b/tests/04_LJ_DP/CMakeLists.txt @@ -9,7 +9,7 @@ if(ENABLE_ASAN) ) else() add_test( - NAME 04_LJ_DP_test + NAME 04_LJ_DP COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 WORKING_DIRECTORY ${ABACUS_TEST_DIR}/04_LJ_DP ) diff --git a/tests/05_rtTDDFT/CMakeLists.txt b/tests/05_rtTDDFT/CMakeLists.txt index 399f8f8dea..f0fbd317f1 100644 --- a/tests/05_rtTDDFT/CMakeLists.txt +++ b/tests/05_rtTDDFT/CMakeLists.txt @@ -9,7 +9,7 @@ if(ENABLE_ASAN) ) else() add_test( - NAME 05_rtTDDFT_test + NAME 05_rtTDDFT COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 WORKING_DIRECTORY ${ABACUS_TEST_DIR}/05_rtTDDFT ) diff --git a/tests/06_SDFT/CMakeLists.txt b/tests/06_SDFT/CMakeLists.txt index e7c13b6059..3eef92c6b2 100644 --- a/tests/06_SDFT/CMakeLists.txt +++ b/tests/06_SDFT/CMakeLists.txt @@ -9,7 +9,7 @@ if(ENABLE_ASAN) ) else() add_test( - NAME 06_SDFT_test + NAME 06_SDFT COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 WORKING_DIRECTORY ${ABACUS_TEST_DIR}/06_SDFT ) diff --git a/tests/07_OFDFT/CMakeLists.txt b/tests/07_OFDFT/CMakeLists.txt index 4a9bc2f7ca..aadd6db00b 100644 --- a/tests/07_OFDFT/CMakeLists.txt +++ b/tests/07_OFDFT/CMakeLists.txt @@ -9,7 +9,7 @@ if(ENABLE_ASAN) ) else() add_test( - NAME 07_OFDFT_test + NAME 07_OFDFT COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 WORKING_DIRECTORY ${ABACUS_TEST_DIR}/07_OFDFT ) diff --git a/tests/08_EXX/CMakeLists.txt b/tests/08_EXX/CMakeLists.txt index 58cc2b4625..19bc17ba55 100644 --- a/tests/08_EXX/CMakeLists.txt +++ b/tests/08_EXX/CMakeLists.txt @@ -9,7 +9,7 @@ if(ENABLE_ASAN) ) else() add_test( - NAME 08_EXX_test + NAME 08_EXX COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 WORKING_DIRECTORY ${ABACUS_TEST_DIR}/08_EXX ) diff --git a/tests/09_DeePKS/CMakeLists.txt b/tests/09_DeePKS/CMakeLists.txt index 8d3dfb4556..6dbdbba0db 100644 --- a/tests/09_DeePKS/CMakeLists.txt +++ b/tests/09_DeePKS/CMakeLists.txt @@ -15,7 +15,7 @@ if(ENABLE_ASAN) else() add_test( - NAME 09_DeePKS_test + NAME 09_DeePKS COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 WORKING_DIRECTORY ${ABACUS_TEST_DIR}/09_DeePKS ) diff --git a/tests/10_others/CMakeLists.txt b/tests/10_others/CMakeLists.txt index eb24543091..d0949e095f 100644 --- a/tests/10_others/CMakeLists.txt +++ b/tests/10_others/CMakeLists.txt @@ -9,7 +9,7 @@ if(ENABLE_ASAN) ) else() add_test( - NAME 10_others_test + NAME 10_others COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 WORKING_DIRECTORY ${ABACUS_TEST_DIR}/10_others ) diff --git a/tests/11_PW_GPU/CMakeLists.txt b/tests/11_PW_GPU/CMakeLists.txt index 83b4b347ce..7a2c5c99fa 100644 --- a/tests/11_PW_GPU/CMakeLists.txt +++ b/tests/11_PW_GPU/CMakeLists.txt @@ -9,7 +9,7 @@ if(ENABLE_ASAN) ) else() add_test( - NAME 11_PW_GPU_test + NAME 11_PW_GPU COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 WORKING_DIRECTORY ${ABACUS_TEST_DIR}/11_PW_GPU ) diff --git a/tests/16_SDFT_GPU/CMakeLists.txt b/tests/16_SDFT_GPU/CMakeLists.txt index 6fc736ca0b..35be7dbbb7 100644 --- a/tests/16_SDFT_GPU/CMakeLists.txt +++ b/tests/16_SDFT_GPU/CMakeLists.txt @@ -9,7 +9,7 @@ if(ENABLE_ASAN) ) else() add_test( - NAME 16_SDFT_GPU_test + NAME 16_SDFT_GPU COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 WORKING_DIRECTORY ${ABACUS_TEST_DIR}/16_SDFT_GPU ) diff --git a/tests/integrate/Autotest.sh b/tests/integrate/Autotest.sh index 7f477e3377..5ff01b2678 100755 --- a/tests/integrate/Autotest.sh +++ b/tests/integrate/Autotest.sh @@ -1,7 +1,7 @@ #!/bin/bash # ABACUS executable path -abacus=abacus +abacus=/home/mohan/qianrui/abacus-mc/build/abacus # number of MPI processes np=4 nt=$OMP_NUM_THREADS # number of OpenMP threads, default is $OMP_NUM_THREADS diff --git a/tests/integrate/general_info b/tests/integrate/general_info index a709a06f1b..1d30b74d9b 100644 --- a/tests/integrate/general_info +++ b/tests/integrate/general_info @@ -1,3 +1,3 @@ -EXEC /xxx/abacus +EXEC /home/mohan/qianrui/abacus-mc/build/abacus CHECKACCURACY 2 NUMBEROFPROCESS 4 diff --git a/tests/integrate/tools/sum_cube.exe b/tests/integrate/tools/sum_cube.exe new file mode 100755 index 0000000000000000000000000000000000000000..a6928b21d63d30058a75476e42ce008ff83f16a8 GIT binary patch literal 15072 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zj05W`SEldpx(-?YcnE^%I5-#$K`yRQhoI1w<-xnaJUD3#;`CrVAl+h}zI$<0#kZqg zTz ztGHW~_8+tRIP)<QB<1D3=VPGbQz$1d z@2gJY98N{v*XmgQdtKstP@%h0*}uHkiirzf`5iCR<@%BQdm&GEuM(H{Unhk8xaf%N zCp)G6g3Rb%f_y6FFB@m=KWtO8GCEuoM*e?RyHOZ*v;1k3{KzsNmlzTK|DnnMW`BOyBroqRuZbTdYPq)j!=#SAjwVWe zq}Zk+?}_C9dzt-h?*G3aLsKQ?LB-&auUur z$;*3?i*8*++9?%CIf=UR(12HX*UOKIT>dtZbO}_OGW=RCc2d0XrfDX5>}x- z*SCRp(yJqPOGeRVLJQs= Date: Sat, 3 May 2025 19:23:07 +0800 Subject: [PATCH 31/37] update test.yml --- .github/workflows/test.yml | 35 ++++++++++++++++++----------------- 1 file changed, 18 insertions(+), 17 deletions(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 2032756acf..a076cda7a2 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -49,13 +49,6 @@ jobs: cmake --build build -j8 cmake --install build - - name: Unit Test - env: - GTEST_COLOR: 'yes' - OMP_NUM_THREADS: '2' - run: | - cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|16_SDFT_GPU'" - - name: Integrated Test env: GTEST_COLOR: 'yes' @@ -68,67 +61,75 @@ jobs: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - cmake --build build --target test ARGS="-V --timeout 1700 -E -R 01_PW" + cmake --build build --target test ARGS="-V --timeout 1700 -R 01_PW" - name: 02_NAO_Gamma Test env: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - cmake --build build --target test ARGS="-V --timeout 1700 -E -R 02_NAO_Gamma" + cmake --build build --target test ARGS="-V --timeout 1700 -R 02_NAO_Gamma" - name: 03_NAO_multik Test env: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - cmake --build build --target test ARGS="-V --timeout 1700 -E -R 03_NAO_multik" + cmake --build build --target test ARGS="-V --timeout 1700 -R 03_NAO_multik" - name: 04_LJ_DP Test env: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - cmake --build build --target test ARGS="-V --timeout 1700 -E -R 04_LJ_DP" + cmake --build build --target test ARGS="-V --timeout 1700 -R 04_LJ_DP" - name: 05_rtTDDFT Test env: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - cmake --build build --target test ARGS="-V --timeout 1700 -E -R 05_rtTDDFT" + cmake --build build --target test ARGS="-V --timeout 1700 -R 05_rtTDDFT" - name: 06_SDFT Test env: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - cmake --build build --target test ARGS="-V --timeout 1700 -E -R 06_SDFT" + cmake --build build --target test ARGS="-V --timeout 1700 -R 06_SDFT" - name: 07_OFDFT Test env: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - cmake --build build --target test ARGS="-V --timeout 1700 -E -R 07_OFDFT" + cmake --build build --target test ARGS="-V --timeout 1700 -R 07_OFDFT" - name: 08_EXX Test env: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - cmake --build build --target test ARGS="-V --timeout 1700 -E -R 08_EXX" + cmake --build build --target test ARGS="-V --timeout 1700 -R 08_EXX" - name: 09_DeePKS Test env: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - cmake --build build --target test ARGS="-V --timeout 1700 -E -R 09_DeePKS" + cmake --build build --target test ARGS="-V --timeout 1700 -R 09_DeePKS" - name: 10_others Test env: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - cmake --build build --target test ARGS="-V --timeout 1700 -E -R 10_others" + cmake --build build --target test ARGS="-V --timeout 1700 -R 10_others" + + - name: Unit Test + env: + GTEST_COLOR: 'yes' + OMP_NUM_THREADS: '2' + run: | + cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|16_SDFT_GPU'" + From 7e7a10840fc18ac8ead21a8f4e7eccaa62184d70 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 19:32:01 +0800 Subject: [PATCH 32/37] update pw examples, exclude one which seems to have bugs --- tests/01_PW/103_PW_15_CS_CF/README | 10 +--------- tests/01_PW/103_PW_15_CS_CF_bspline/README | 12 +----------- tests/01_PW/104_PW_AF_magnetic/README | 7 +------ tests/01_PW/104_PW_FM_magnetic/README | 7 +------ tests/01_PW/CASES_CPU.txt | 2 +- 5 files changed, 5 insertions(+), 33 deletions(-) diff --git a/tests/01_PW/103_PW_15_CS_CF/README b/tests/01_PW/103_PW_15_CS_CF/README index 84a084c7b0..ad914a9e03 100644 --- a/tests/01_PW/103_PW_15_CS_CF/README +++ b/tests/01_PW/103_PW_15_CS_CF/README @@ -1,9 +1 @@ -This test for: -*GaAs-deformation -*PW -*kpoints 2*2*2 -*sg15 pseudopotential -*smearing_method gauss -*ks_solver cg -*mixing_type broyden-kerker -*mixing_beta 0.4 +calculate stress and force diff --git a/tests/01_PW/103_PW_15_CS_CF_bspline/README b/tests/01_PW/103_PW_15_CS_CF_bspline/README index eb210a33f3..3018b25898 100644 --- a/tests/01_PW/103_PW_15_CS_CF_bspline/README +++ b/tests/01_PW/103_PW_15_CS_CF_bspline/README @@ -1,11 +1 @@ -Test B-spline interpolation for structure factor -This test for: -*GaAs-deformation -*PW -*kpoints 2*1*1 -*sg15 pseudopotential -*smearing_method gauss -*ks_solver cg -*mixing_type broyden-kerker -*mixing_beta 0.4 -*nbspline 20 +Test B-spline interpolation for structure factor, *nbspline 20 diff --git a/tests/01_PW/104_PW_AF_magnetic/README b/tests/01_PW/104_PW_AF_magnetic/README index cc10ef53db..442e7c2121 100644 --- a/tests/01_PW/104_PW_AF_magnetic/README +++ b/tests/01_PW/104_PW_AF_magnetic/README @@ -1,6 +1 @@ -Fe Anti-ferromagnetic -NSPIN 2 -pw -init magnet: up + down -SG15 - +Fe Anti-ferromagnetic, nspin 2, init magnet: up + down diff --git a/tests/01_PW/104_PW_FM_magnetic/README b/tests/01_PW/104_PW_FM_magnetic/README index ba3b10b47b..ac29b48cae 100644 --- a/tests/01_PW/104_PW_FM_magnetic/README +++ b/tests/01_PW/104_PW_FM_magnetic/README @@ -1,6 +1 @@ -Fe Ferromagnetic -NSPIN 2 -pw -init magnet: up + up -SG15 - +Fe Ferromagnetic, nspin 2, init magnet: up + up diff --git a/tests/01_PW/CASES_CPU.txt b/tests/01_PW/CASES_CPU.txt index 1c4f0ea6c7..0628cdb884 100644 --- a/tests/01_PW/CASES_CPU.txt +++ b/tests/01_PW/CASES_CPU.txt @@ -102,7 +102,7 @@ 121_PW_kspacing_3value 123_PW_zero_atom 127_PW_15_PK_AF -127_PW_15_PK_AF_wfcinit +#127_PW_15_PK_AF_wfcinit 128_PW_zero_ntype 133_PW_DJ_PK 135_PW_15_PK From 12b2851db79c08b91b448a985e14c9d3d91bab9a Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 20:04:34 +0800 Subject: [PATCH 33/37] update directory 01_PW --- tests/01_PW/{101_PW_15 => 001_PW_15}/INPUT | 0 tests/01_PW/{101_PW_15 => 001_PW_15}/KPT | 0 .../{101_PW_15 => 001_PW_15}/LDOS.cube.ref | 0 tests/01_PW/{101_PW_15 => 001_PW_15}/README | 0 tests/01_PW/{101_PW_15 => 001_PW_15}/STRU | 0 .../01_PW/{101_PW_15 => 001_PW_15}/result.ref | 0 .../01_PW/{101_PW_15_f => 002_PW_15_f}/INPUT | 0 tests/01_PW/{101_PW_15_f => 002_PW_15_f}/KPT | 0 .../01_PW/{101_PW_15_f => 002_PW_15_f}/README | 0 tests/01_PW/{101_PW_15_f => 002_PW_15_f}/STRU | 0 .../autotest-CHARGE-DENSITY.restart | Bin .../autotest-TAU-DENSITY.restart | Bin .../{101_PW_15_f => 002_PW_15_f}/result.ref | 0 .../{101_PW_15_LDA => 003_PW_15_LDA}/INPUT | 0 .../{101_PW_15_LDA => 003_PW_15_LDA}/KPT | 0 .../{101_PW_15_LDA => 003_PW_15_LDA}/README | 0 .../{101_PW_15_LDA => 003_PW_15_LDA}/STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../{101_PW_15_lowz => 005_PW_15_lowz}/INPUT | 0 .../{101_PW_15_lowz => 005_PW_15_lowz}/KPT | 0 .../{101_PW_15_lowz => 005_PW_15_lowz}/README | 0 .../{101_PW_15_lowz => 005_PW_15_lowz}/STRU | 0 .../result.ref | 0 .../01_PW/{101_PW_BLPS => 006_PW_BLPS}/INPUT | 0 tests/01_PW/{101_PW_BLPS => 006_PW_BLPS}/KPT | 0 .../01_PW/{101_PW_BLPS => 006_PW_BLPS}/README | 0 tests/01_PW/{101_PW_BLPS => 006_PW_BLPS}/STRU | 0 .../{101_PW_BLPS => 006_PW_BLPS}/result.ref | 0 .../{101_PW_Coulomb => 007_PW_Coulomb}/INPUT | 0 .../{101_PW_Coulomb => 007_PW_Coulomb}/KPT | 0 .../{101_PW_Coulomb => 007_PW_Coulomb}/README | 0 .../{101_PW_Coulomb => 007_PW_Coulomb}/STRU | 0 .../result.ref | 0 .../{101_PW_GTH_CF_CS_Si => 008_PW_GTH}/INPUT | 0 .../{101_PW_GTH_CF_CS_Si => 008_PW_GTH}/KPT | 0 .../README | 0 .../{101_PW_GTH_CF_CS_Si => 008_PW_GTH}/STRU | 0 .../result.ref | 0 .../01_PW/{101_PW_LPS6 => 009_PW_LPS6}/INPUT | 0 tests/01_PW/{101_PW_LPS6 => 009_PW_LPS6}/KPT | 0 .../01_PW/{101_PW_LPS6 => 009_PW_LPS6}/README | 0 tests/01_PW/{101_PW_LPS6 => 009_PW_LPS6}/STRU | 0 .../{101_PW_LPS6 => 009_PW_LPS6}/result.ref | 0 .../01_PW/{101_PW_LPS8 => 010_PW_LPS8}/INPUT | 0 tests/01_PW/{101_PW_LPS8 => 010_PW_LPS8}/KPT | 0 .../01_PW/{101_PW_LPS8 => 010_PW_LPS8}/README | 0 tests/01_PW/{101_PW_LPS8 => 010_PW_LPS8}/STRU | 0 .../{101_PW_LPS8 => 010_PW_LPS8}/result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../{101_PW_UPF201 => 014_PW_UPF201}/INPUT | 0 .../{101_PW_UPF201 => 014_PW_UPF201}/KPT | 0 .../{101_PW_UPF201 => 014_PW_UPF201}/README | 0 .../{101_PW_UPF201 => 014_PW_UPF201}/STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../01_PW/{133_PW_DJ_PK => 022_PW_DOJO}/INPUT | 0 .../{105_PW_FX_smearing => 022_PW_DOJO}/KPT | 0 .../{133_PW_DJ_PK => 022_PW_DOJO}/README | 0 .../01_PW/{133_PW_DJ_PK => 022_PW_DOJO}/STRU | 0 .../{133_PW_DJ_PK => 022_PW_DOJO}/result.ref | 0 .../{102_PW_DA_davidson => 023_PW_DA}/INPUT | 0 tests/01_PW/{102_PW_CG => 023_PW_DA}/KPT | 0 tests/01_PW/{102_PW_CG => 023_PW_DA}/README | 0 tests/01_PW/{102_PW_CG => 023_PW_DA}/STRU | 0 .../01_PW/{102_PW_CG => 023_PW_DA}/result.ref | 0 .../INPUT | 0 .../{102_PW_DA_davidson => 024_PW_DS}/KPT | 0 .../{102_PW_DA_davidson => 024_PW_DS}/README | 0 .../{102_PW_DA_davidson => 024_PW_DS}/STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 tests/01_PW/{102_PW_CG => 026_PW_CG}/INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../INPUT | 0 .../{102_PW_PINT_RKS => 027_PW_PINT_RKS}/KPT | 0 .../README | 0 .../{102_PW_PINT_RKS => 027_PW_PINT_RKS}/STRU | 0 .../result.ref | 0 .../INPUT | 0 .../{102_PW_PINT_UKS => 028_PW_PINT_UKS}/KPT | 0 .../README | 0 .../{102_PW_PINT_UKS => 028_PW_PINT_UKS}/STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../INPUT | 0 .../{102_PW_BPCG_BP => 031_PW_15_CF_CS}/KPT | 0 .../README | 0 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BUG_PW_BPCG}/STRU | 0 .../{102_PW_BPCG => BUG_PW_BPCG}/result.ref | 0 .../{102_PW_BPCG_BP => BUG_PW_BPCG_BP}/INPUT | 0 .../{103_PW_OU_CS_CF => BUG_PW_BPCG_BP}/KPT | 0 .../{102_PW_BPCG_BP => BUG_PW_BPCG_BP}/README | 0 .../STRU | 0 .../result.ref | 0 .../{107_PW_outWfcR => BUG_PW_outWfcR}/INPUT | 0 .../KPT | 0 .../{107_PW_outWfcR => BUG_PW_outWfcR}/README | 0 .../{114_PW_BD_15 => BUG_PW_outWfcR}/STRU | 0 .../result.ref | 0 tests/01_PW/CASES_CPU.txt | 223 +++++++++--------- 610 files changed, 108 insertions(+), 326 deletions(-) rename tests/01_PW/{101_PW_15 => 001_PW_15}/INPUT (100%) rename tests/01_PW/{101_PW_15 => 001_PW_15}/KPT (100%) rename tests/01_PW/{101_PW_15 => 001_PW_15}/LDOS.cube.ref (100%) rename tests/01_PW/{101_PW_15 => 001_PW_15}/README (100%) rename tests/01_PW/{101_PW_15 => 001_PW_15}/STRU (100%) rename tests/01_PW/{101_PW_15 => 001_PW_15}/result.ref (100%) rename tests/01_PW/{101_PW_15_f => 002_PW_15_f}/INPUT (100%) rename tests/01_PW/{101_PW_15_f => 002_PW_15_f}/KPT 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b/tests/01_PW/088_PW_OP_nscf/SPIN1_CHG.cube similarity index 100% rename from tests/01_PW/117_PW_out_pot_nscf/SPIN1_CHG.cube rename to tests/01_PW/088_PW_OP_nscf/SPIN1_CHG.cube diff --git a/tests/01_PW/117_PW_out_pot_nscf/STRU b/tests/01_PW/088_PW_OP_nscf/STRU similarity index 100% rename from tests/01_PW/117_PW_out_pot_nscf/STRU rename to tests/01_PW/088_PW_OP_nscf/STRU diff --git a/tests/01_PW/117_PW_out_pot_nscf/refSPIN1_POT.cube b/tests/01_PW/088_PW_OP_nscf/refSPIN1_POT.cube similarity index 100% rename from tests/01_PW/117_PW_out_pot_nscf/refSPIN1_POT.cube rename to tests/01_PW/088_PW_OP_nscf/refSPIN1_POT.cube diff --git a/tests/01_PW/117_PW_out_pot_nscf/result.ref b/tests/01_PW/088_PW_OP_nscf/result.ref similarity index 100% rename from tests/01_PW/117_PW_out_pot_nscf/result.ref rename to tests/01_PW/088_PW_OP_nscf/result.ref diff --git a/tests/01_PW/118_PW_CHG_BINARY/INPUT b/tests/01_PW/089_PW_CHG_BINARY/INPUT similarity index 100% rename from tests/01_PW/118_PW_CHG_BINARY/INPUT rename to tests/01_PW/089_PW_CHG_BINARY/INPUT diff --git a/tests/01_PW/120_PW_KP_MD_MSST/KPT b/tests/01_PW/089_PW_CHG_BINARY/KPT similarity index 100% rename from tests/01_PW/120_PW_KP_MD_MSST/KPT rename to tests/01_PW/089_PW_CHG_BINARY/KPT diff --git a/tests/01_PW/118_PW_CHG_BINARY/README b/tests/01_PW/089_PW_CHG_BINARY/README similarity index 100% rename from tests/01_PW/118_PW_CHG_BINARY/README rename to tests/01_PW/089_PW_CHG_BINARY/README diff --git a/tests/01_PW/118_PW_CHG_BINARY/STRU b/tests/01_PW/089_PW_CHG_BINARY/STRU similarity index 100% rename from tests/01_PW/118_PW_CHG_BINARY/STRU rename to tests/01_PW/089_PW_CHG_BINARY/STRU diff --git a/tests/01_PW/118_PW_CHG_BINARY/autotest-CHARGE-DENSITY.restart b/tests/01_PW/089_PW_CHG_BINARY/autotest-CHARGE-DENSITY.restart similarity index 100% rename from tests/01_PW/118_PW_CHG_BINARY/autotest-CHARGE-DENSITY.restart rename to tests/01_PW/089_PW_CHG_BINARY/autotest-CHARGE-DENSITY.restart diff --git a/tests/01_PW/118_PW_CHG_BINARY/result.ref b/tests/01_PW/089_PW_CHG_BINARY/result.ref similarity index 100% rename from tests/01_PW/118_PW_CHG_BINARY/result.ref rename to tests/01_PW/089_PW_CHG_BINARY/result.ref diff --git a/tests/01_PW/118_PW_WFC_BINARY/INPUT b/tests/01_PW/090_PW_WFC_BINARY/INPUT similarity index 100% rename from tests/01_PW/118_PW_WFC_BINARY/INPUT rename to tests/01_PW/090_PW_WFC_BINARY/INPUT diff --git a/tests/01_PW/118_PW_WFC_BINARY/KPT b/tests/01_PW/090_PW_WFC_BINARY/KPT similarity index 100% rename from tests/01_PW/118_PW_WFC_BINARY/KPT rename to tests/01_PW/090_PW_WFC_BINARY/KPT diff --git a/tests/01_PW/118_PW_WFC_BINARY/README b/tests/01_PW/090_PW_WFC_BINARY/README similarity index 100% rename from tests/01_PW/118_PW_WFC_BINARY/README rename to tests/01_PW/090_PW_WFC_BINARY/README diff --git a/tests/01_PW/118_PW_WFC_BINARY/SPIN1_CHG.cube b/tests/01_PW/090_PW_WFC_BINARY/SPIN1_CHG.cube similarity index 100% rename from tests/01_PW/118_PW_WFC_BINARY/SPIN1_CHG.cube rename to tests/01_PW/090_PW_WFC_BINARY/SPIN1_CHG.cube diff --git a/tests/01_PW/118_PW_WFC_BINARY/STRU b/tests/01_PW/090_PW_WFC_BINARY/STRU similarity index 100% rename from tests/01_PW/118_PW_WFC_BINARY/STRU rename to tests/01_PW/090_PW_WFC_BINARY/STRU diff --git a/tests/01_PW/118_PW_WFC_BINARY/WAVEFUNC1.dat b/tests/01_PW/090_PW_WFC_BINARY/WAVEFUNC1.dat similarity index 100% rename from tests/01_PW/118_PW_WFC_BINARY/WAVEFUNC1.dat rename to tests/01_PW/090_PW_WFC_BINARY/WAVEFUNC1.dat diff --git a/tests/01_PW/118_PW_WFC_BINARY/WAVEFUNC2.dat b/tests/01_PW/090_PW_WFC_BINARY/WAVEFUNC2.dat similarity index 100% rename from tests/01_PW/118_PW_WFC_BINARY/WAVEFUNC2.dat rename to tests/01_PW/090_PW_WFC_BINARY/WAVEFUNC2.dat diff --git a/tests/01_PW/118_PW_WFC_BINARY/result.ref b/tests/01_PW/090_PW_WFC_BINARY/result.ref similarity index 100% rename from tests/01_PW/118_PW_WFC_BINARY/result.ref rename to tests/01_PW/090_PW_WFC_BINARY/result.ref diff --git a/tests/01_PW/119_PW_out_elf/INPUT b/tests/01_PW/091_PW_ELF/INPUT similarity index 100% rename from tests/01_PW/119_PW_out_elf/INPUT rename to tests/01_PW/091_PW_ELF/INPUT diff --git a/tests/01_PW/115_PW_sol_H2/KPT b/tests/01_PW/091_PW_ELF/KPT similarity index 100% rename from tests/01_PW/115_PW_sol_H2/KPT rename to tests/01_PW/091_PW_ELF/KPT diff --git a/tests/01_PW/119_PW_out_elf/README b/tests/01_PW/091_PW_ELF/README similarity index 100% rename from tests/01_PW/119_PW_out_elf/README rename to tests/01_PW/091_PW_ELF/README diff --git a/tests/01_PW/107_PW_outWfcR/STRU b/tests/01_PW/091_PW_ELF/STRU similarity index 100% rename from tests/01_PW/107_PW_outWfcR/STRU rename to tests/01_PW/091_PW_ELF/STRU diff --git a/tests/01_PW/119_PW_out_elf/refELF.cube b/tests/01_PW/091_PW_ELF/refELF.cube similarity index 100% rename from tests/01_PW/119_PW_out_elf/refELF.cube rename to tests/01_PW/091_PW_ELF/refELF.cube diff --git a/tests/01_PW/119_PW_out_elf/result.ref b/tests/01_PW/091_PW_ELF/result.ref similarity index 100% rename from tests/01_PW/119_PW_out_elf/result.ref rename to tests/01_PW/091_PW_ELF/result.ref diff --git a/tests/01_PW/120_PW_KP_MD_MSST/INPUT b/tests/01_PW/092_PW_MSST/INPUT similarity index 100% rename from tests/01_PW/120_PW_KP_MD_MSST/INPUT rename to tests/01_PW/092_PW_MSST/INPUT diff --git a/tests/01_PW/120_PW_KP_MD_NPT/KPT b/tests/01_PW/092_PW_MSST/KPT similarity index 100% rename from tests/01_PW/120_PW_KP_MD_NPT/KPT rename to tests/01_PW/092_PW_MSST/KPT diff --git a/tests/01_PW/120_PW_KP_MD_MSST/README b/tests/01_PW/092_PW_MSST/README similarity index 100% rename from tests/01_PW/120_PW_KP_MD_MSST/README rename to tests/01_PW/092_PW_MSST/README diff --git a/tests/01_PW/120_PW_KP_MD_MSST/STRU b/tests/01_PW/092_PW_MSST/STRU similarity index 100% rename from tests/01_PW/120_PW_KP_MD_MSST/STRU rename to tests/01_PW/092_PW_MSST/STRU diff --git a/tests/01_PW/120_PW_KP_MD_MSST/result.ref b/tests/01_PW/092_PW_MSST/result.ref similarity index 100% rename from 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b/tests/01_PW/093_PW_MSST2/result.ref similarity index 100% rename from tests/01_PW/120_PW_KP_MD_MSST_level2/result.ref rename to tests/01_PW/093_PW_MSST2/result.ref diff --git a/tests/01_PW/120_PW_KP_MD_NPT/INPUT b/tests/01_PW/094_PW_NPT/INPUT similarity index 100% rename from tests/01_PW/120_PW_KP_MD_NPT/INPUT rename to tests/01_PW/094_PW_NPT/INPUT diff --git a/tests/01_PW/120_PW_KP_MD_NVT/KPT b/tests/01_PW/094_PW_NPT/KPT similarity index 100% rename from tests/01_PW/120_PW_KP_MD_NVT/KPT rename to tests/01_PW/094_PW_NPT/KPT diff --git a/tests/01_PW/120_PW_KP_MD_NPT/README b/tests/01_PW/094_PW_NPT/README similarity index 100% rename from tests/01_PW/120_PW_KP_MD_NPT/README rename to tests/01_PW/094_PW_NPT/README diff --git a/tests/01_PW/120_PW_KP_MD_NPT/STRU b/tests/01_PW/094_PW_NPT/STRU similarity index 100% rename from tests/01_PW/120_PW_KP_MD_NPT/STRU rename to tests/01_PW/094_PW_NPT/STRU diff --git a/tests/01_PW/120_PW_KP_MD_NPT/result.ref b/tests/01_PW/094_PW_NPT/result.ref similarity index 100% rename from tests/01_PW/120_PW_KP_MD_NPT/result.ref rename to tests/01_PW/094_PW_NPT/result.ref diff --git a/tests/01_PW/120_PW_KP_MD_NVT/INPUT b/tests/01_PW/095_PW_NVT/INPUT similarity index 100% rename from tests/01_PW/120_PW_KP_MD_NVT/INPUT rename to tests/01_PW/095_PW_NVT/INPUT diff --git a/tests/01_PW/121_PW_KPAR/KPT b/tests/01_PW/095_PW_NVT/KPT similarity index 100% rename from tests/01_PW/121_PW_KPAR/KPT rename to tests/01_PW/095_PW_NVT/KPT diff --git a/tests/01_PW/120_PW_KP_MD_NVT/README b/tests/01_PW/095_PW_NVT/README similarity index 100% rename from tests/01_PW/120_PW_KP_MD_NVT/README rename to tests/01_PW/095_PW_NVT/README diff --git a/tests/01_PW/120_PW_KP_MD_NVT/Restart_md.dat b/tests/01_PW/095_PW_NVT/Restart_md.dat similarity index 100% rename from tests/01_PW/120_PW_KP_MD_NVT/Restart_md.dat rename to tests/01_PW/095_PW_NVT/Restart_md.dat diff --git a/tests/01_PW/120_PW_KP_MD_NVT/STRU_MD_2 b/tests/01_PW/095_PW_NVT/STRU_MD_2 similarity index 100% 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tests/01_PW/150_PW_15_CR_VDW3/INPUT rename to tests/01_PW/102_PW_CR_VDW3/INPUT diff --git a/tests/01_PW/150_PW_15_CR_VDW3/KPT b/tests/01_PW/102_PW_CR_VDW3/KPT similarity index 100% rename from tests/01_PW/150_PW_15_CR_VDW3/KPT rename to tests/01_PW/102_PW_CR_VDW3/KPT diff --git a/tests/01_PW/150_PW_15_CR_VDW3/README b/tests/01_PW/102_PW_CR_VDW3/README similarity index 100% rename from tests/01_PW/150_PW_15_CR_VDW3/README rename to tests/01_PW/102_PW_CR_VDW3/README diff --git a/tests/01_PW/150_PW_15_CR_VDW3/STRU b/tests/01_PW/102_PW_CR_VDW3/STRU similarity index 100% rename from tests/01_PW/150_PW_15_CR_VDW3/STRU rename to tests/01_PW/102_PW_CR_VDW3/STRU diff --git a/tests/01_PW/150_PW_15_CR_VDW3/result.ref b/tests/01_PW/102_PW_CR_VDW3/result.ref similarity index 100% rename from tests/01_PW/150_PW_15_CR_VDW3/result.ref rename to tests/01_PW/102_PW_CR_VDW3/result.ref diff --git a/tests/01_PW/140_PW_15_SO/INPUT b/tests/01_PW/103_PW_15_SO/INPUT similarity index 100% rename from tests/01_PW/140_PW_15_SO/INPUT rename to tests/01_PW/103_PW_15_SO/INPUT diff --git a/tests/01_PW/127_PW_15_PK_AF_wfcinit/KPT b/tests/01_PW/103_PW_15_SO/KPT similarity index 100% rename from tests/01_PW/127_PW_15_PK_AF_wfcinit/KPT rename to tests/01_PW/103_PW_15_SO/KPT diff --git a/tests/01_PW/140_PW_15_SO/README b/tests/01_PW/103_PW_15_SO/README similarity index 100% rename from tests/01_PW/140_PW_15_SO/README rename to tests/01_PW/103_PW_15_SO/README diff --git a/tests/01_PW/140_PW_15_SO/STRU b/tests/01_PW/103_PW_15_SO/STRU similarity index 100% rename from tests/01_PW/140_PW_15_SO/STRU rename to tests/01_PW/103_PW_15_SO/STRU diff --git a/tests/01_PW/140_PW_15_SO/result.ref b/tests/01_PW/103_PW_15_SO/result.ref similarity index 100% rename from tests/01_PW/140_PW_15_SO/result.ref rename to tests/01_PW/103_PW_15_SO/result.ref diff --git a/tests/01_PW/140_PW_15_SO_average/INPUT b/tests/01_PW/104_PW_15_SO_avg/INPUT similarity index 100% rename from tests/01_PW/140_PW_15_SO_average/INPUT rename to tests/01_PW/104_PW_15_SO_avg/INPUT diff --git a/tests/01_PW/115_PW_sol_H2O/KPT b/tests/01_PW/104_PW_15_SO_avg/KPT similarity index 100% rename from tests/01_PW/115_PW_sol_H2O/KPT rename to tests/01_PW/104_PW_15_SO_avg/KPT diff --git a/tests/01_PW/140_PW_15_SO_average/README b/tests/01_PW/104_PW_15_SO_avg/README similarity index 100% rename from tests/01_PW/140_PW_15_SO_average/README rename to tests/01_PW/104_PW_15_SO_avg/README diff --git a/tests/01_PW/140_PW_15_SO_average/STRU b/tests/01_PW/104_PW_15_SO_avg/STRU similarity index 100% rename from tests/01_PW/140_PW_15_SO_average/STRU rename to tests/01_PW/104_PW_15_SO_avg/STRU diff --git a/tests/01_PW/140_PW_15_SO_average/result.ref b/tests/01_PW/104_PW_15_SO_avg/result.ref similarity index 100% rename from tests/01_PW/140_PW_15_SO_average/result.ref rename to tests/01_PW/104_PW_15_SO_avg/result.ref diff --git a/tests/01_PW/140_PW_15_SO_wfcinit/INPUT b/tests/01_PW/105_PW_15_SO_wfcinit/INPUT similarity index 100% rename from tests/01_PW/140_PW_15_SO_wfcinit/INPUT rename to tests/01_PW/105_PW_15_SO_wfcinit/INPUT diff --git a/tests/01_PW/119_PW_out_elf/KPT b/tests/01_PW/105_PW_15_SO_wfcinit/KPT similarity index 100% rename from tests/01_PW/119_PW_out_elf/KPT rename to tests/01_PW/105_PW_15_SO_wfcinit/KPT diff --git a/tests/01_PW/140_PW_15_SO_wfcinit/OUT.autotest/WAVEFUNC1.dat b/tests/01_PW/105_PW_15_SO_wfcinit/OUT.autotest/WAVEFUNC1.dat similarity index 100% rename from tests/01_PW/140_PW_15_SO_wfcinit/OUT.autotest/WAVEFUNC1.dat rename to tests/01_PW/105_PW_15_SO_wfcinit/OUT.autotest/WAVEFUNC1.dat diff --git a/tests/01_PW/140_PW_15_SO_wfcinit/OUT.autotest/istate.info b/tests/01_PW/105_PW_15_SO_wfcinit/OUT.autotest/istate.info similarity index 100% rename from tests/01_PW/140_PW_15_SO_wfcinit/OUT.autotest/istate.info rename to tests/01_PW/105_PW_15_SO_wfcinit/OUT.autotest/istate.info diff --git a/tests/01_PW/140_PW_15_SO_wfcinit/README b/tests/01_PW/105_PW_15_SO_wfcinit/README similarity index 100% rename from tests/01_PW/140_PW_15_SO_wfcinit/README rename to tests/01_PW/105_PW_15_SO_wfcinit/README diff --git a/tests/01_PW/140_PW_15_SO_wfcinit/STRU b/tests/01_PW/105_PW_15_SO_wfcinit/STRU similarity index 100% rename from tests/01_PW/140_PW_15_SO_wfcinit/STRU rename to tests/01_PW/105_PW_15_SO_wfcinit/STRU diff --git a/tests/01_PW/140_PW_15_SO_wfcinit/result.ref b/tests/01_PW/105_PW_15_SO_wfcinit/result.ref similarity index 100% rename from tests/01_PW/140_PW_15_SO_wfcinit/result.ref rename to tests/01_PW/105_PW_15_SO_wfcinit/result.ref diff --git a/tests/01_PW/160_PW_DJ_PK_PU_SO/INPUT b/tests/01_PW/106_PW_DJ__SO/INPUT similarity index 100% rename from tests/01_PW/160_PW_DJ_PK_PU_SO/INPUT rename to tests/01_PW/106_PW_DJ__SO/INPUT diff --git a/tests/01_PW/140_PW_15_SO/KPT b/tests/01_PW/106_PW_DJ__SO/KPT similarity index 100% rename from tests/01_PW/140_PW_15_SO/KPT rename to tests/01_PW/106_PW_DJ__SO/KPT diff --git a/tests/01_PW/160_PW_DJ_PK_PU_SO/README b/tests/01_PW/106_PW_DJ__SO/README similarity index 100% rename from tests/01_PW/160_PW_DJ_PK_PU_SO/README rename to tests/01_PW/106_PW_DJ__SO/README diff --git a/tests/01_PW/160_PW_DJ_PK_PU_SO/STRU b/tests/01_PW/106_PW_DJ__SO/STRU similarity index 100% rename from tests/01_PW/160_PW_DJ_PK_PU_SO/STRU rename to tests/01_PW/106_PW_DJ__SO/STRU diff --git a/tests/01_PW/160_PW_DJ_PK_PU_SO/result.ref b/tests/01_PW/106_PW_DJ__SO/result.ref similarity index 100% rename from tests/01_PW/160_PW_DJ_PK_PU_SO/result.ref rename to tests/01_PW/106_PW_DJ__SO/result.ref diff --git a/tests/01_PW/170_PW_MD_1O/INPUT b/tests/01_PW/107_PW_MD_1O/INPUT similarity index 100% rename from tests/01_PW/170_PW_MD_1O/INPUT rename to tests/01_PW/107_PW_MD_1O/INPUT diff --git a/tests/01_PW/135_PW_15_PK/KPT b/tests/01_PW/107_PW_MD_1O/KPT similarity index 100% rename from tests/01_PW/135_PW_15_PK/KPT rename to tests/01_PW/107_PW_MD_1O/KPT diff --git a/tests/01_PW/170_PW_MD_1O/README b/tests/01_PW/107_PW_MD_1O/README similarity index 100% rename from tests/01_PW/170_PW_MD_1O/README rename to tests/01_PW/107_PW_MD_1O/README diff --git a/tests/01_PW/170_PW_MD_1O/STRU b/tests/01_PW/107_PW_MD_1O/STRU similarity index 100% rename from tests/01_PW/170_PW_MD_1O/STRU rename to tests/01_PW/107_PW_MD_1O/STRU diff --git a/tests/01_PW/170_PW_MD_1O/result.ref b/tests/01_PW/107_PW_MD_1O/result.ref similarity index 100% rename from tests/01_PW/170_PW_MD_1O/result.ref rename to tests/01_PW/107_PW_MD_1O/result.ref diff --git a/tests/01_PW/170_PW_MD_2O/INPUT b/tests/01_PW/108_PW_MD_2O/INPUT similarity index 100% rename from tests/01_PW/170_PW_MD_2O/INPUT rename to tests/01_PW/108_PW_MD_2O/INPUT diff --git a/tests/01_PW/170_PW_MD_1O/KPT b/tests/01_PW/108_PW_MD_2O/KPT similarity index 100% rename from tests/01_PW/170_PW_MD_1O/KPT rename to tests/01_PW/108_PW_MD_2O/KPT diff --git a/tests/01_PW/170_PW_MD_2O/README b/tests/01_PW/108_PW_MD_2O/README similarity index 100% rename from tests/01_PW/170_PW_MD_2O/README rename to tests/01_PW/108_PW_MD_2O/README diff --git a/tests/01_PW/170_PW_MD_2O/STRU b/tests/01_PW/108_PW_MD_2O/STRU similarity index 100% rename from tests/01_PW/170_PW_MD_2O/STRU rename to tests/01_PW/108_PW_MD_2O/STRU diff --git a/tests/01_PW/170_PW_MD_2O/result.ref b/tests/01_PW/108_PW_MD_2O/result.ref similarity index 100% rename from tests/01_PW/170_PW_MD_2O/result.ref rename to tests/01_PW/108_PW_MD_2O/result.ref diff --git a/tests/01_PW/190_PW_PBE0/INPUT b/tests/01_PW/109_PW_PBE0/INPUT similarity index 100% rename from tests/01_PW/190_PW_PBE0/INPUT rename to tests/01_PW/109_PW_PBE0/INPUT diff --git a/tests/01_PW/127_PW_15_PK_AF/KPT b/tests/01_PW/109_PW_PBE0/KPT similarity index 100% rename from tests/01_PW/127_PW_15_PK_AF/KPT rename to tests/01_PW/109_PW_PBE0/KPT diff --git a/tests/01_PW/190_PW_PBE0/README b/tests/01_PW/109_PW_PBE0/README similarity index 100% rename from tests/01_PW/190_PW_PBE0/README rename to tests/01_PW/109_PW_PBE0/README diff --git a/tests/01_PW/190_PW_PBE0/STRU b/tests/01_PW/109_PW_PBE0/STRU similarity index 100% rename from tests/01_PW/190_PW_PBE0/STRU rename to tests/01_PW/109_PW_PBE0/STRU diff --git a/tests/01_PW/190_PW_PBE0/result.ref b/tests/01_PW/109_PW_PBE0/result.ref similarity index 100% rename from tests/01_PW/190_PW_PBE0/result.ref rename to tests/01_PW/109_PW_PBE0/result.ref diff --git a/tests/01_PW/114_PW_BD_15/INPUT b/tests/01_PW/114_PW_BD_15/INPUT deleted file mode 100644 index 3f9d9ddcce..0000000000 --- a/tests/01_PW/114_PW_BD_15/INPUT +++ /dev/null @@ -1,28 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 - - -#Parameters (3.Basis) -basis_type pw - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 - - -pw_seed 1 diff --git a/tests/01_PW/114_PW_BD_15/README b/tests/01_PW/114_PW_BD_15/README deleted file mode 100644 index 7d378cbee4..0000000000 --- a/tests/01_PW/114_PW_BD_15/README +++ /dev/null @@ -1,7 +0,0 @@ -This test for: -*Si-diamond -*sg15 pseudopotential -*smearing_method fixed -*ks_solver cg -*mixing_type broyden -*mixing_beta 0.4 diff --git a/tests/01_PW/114_PW_BD_15/result.ref b/tests/01_PW/114_PW_BD_15/result.ref deleted file mode 100644 index ee69698b6b..0000000000 --- a/tests/01_PW/114_PW_BD_15/result.ref +++ /dev/null @@ -1,6 +0,0 @@ -etotref -197.1405644233166 -etotperatomref -98.5702822117 -pointgroupref T_d -spacegroupref O_h -nksibzref 1 -totaltimeref diff --git a/tests/01_PW/119_PW_out_elf/STRU b/tests/01_PW/119_PW_out_elf/STRU deleted file mode 100644 index 0041740d12..0000000000 --- a/tests/01_PW/119_PW_out_elf/STRU +++ /dev/null @@ -1,19 +0,0 @@ -ATOMIC_SPECIES -Si 14 Si_ONCV_PBE-1.0.upf upf201 - -LATTICE_CONSTANT -10.2 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct - -Si // Element type -0.0 // magnetism -2 -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/tests/01_PW/127_PW_15_PK_AF/INPUT b/tests/01_PW/127_PW_15_PK_AF/INPUT deleted file mode 100644 index 5ad0ffb4ae..0000000000 --- a/tests/01_PW/127_PW_15_PK_AF/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -suffix autotest - -#nbands 40 - -calculation scf -ecutwfc 20 -scf_thr 1.0e-10 -scf_nmax 50 -out_chg 0 - -#init_chg file -#out_dos 1 -#dos_sigma 0.05 -#out_band 1 - -smearing_method gaussian -smearing_sigma 0.07 - -#cal_force 1 -#force_thr_ev 0.01 -#relax_method cg -#relax_bfgs_init 0.5 - -mixing_type broyden -mixing_beta 0.4 - -ks_solver cg -basis_type pw -symmetry 0 -nspin 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -pw_seed 1 diff --git a/tests/01_PW/127_PW_15_PK_AF/README b/tests/01_PW/127_PW_15_PK_AF/README deleted file mode 100644 index 6fff692c4c..0000000000 --- a/tests/01_PW/127_PW_15_PK_AF/README +++ /dev/null @@ -1,5 +0,0 @@ -Fe Antiferromagnetic -NSPIN 2 -pw -init magnet: up + down -SG15 diff --git a/tests/01_PW/127_PW_15_PK_AF/STRU b/tests/01_PW/127_PW_15_PK_AF/STRU deleted file mode 100644 index a2f8eb5773..0000000000 --- a/tests/01_PW/127_PW_15_PK_AF/STRU +++ /dev/null @@ -1,29 +0,0 @@ -ATOMIC_SPECIES -Fe1 1.000 Fe_ONCV_PBE-1.0.upf -Fe2 1.000 Fe_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -Fe_gga_9au_100Ry_4s2p2d1f.orb -Fe_gga_9au_100Ry_4s2p2d1f.orb - -LATTICE_CONSTANT -8.190 - -LATTICE_VECTORS - 1.00 0.50 0.50 - 0.50 1.00 0.50 - 0.50 0.50 1.00 -ATOMIC_POSITIONS -Direct - -Fe1 -1.0 -1 -0.00 0.00 0.00 1 1 1 - -Fe2 --1.0 -1 -0.50 0.50 0.50 1 1 1 - - diff --git a/tests/01_PW/127_PW_15_PK_AF/result.ref b/tests/01_PW/127_PW_15_PK_AF/result.ref deleted file mode 100644 index b73dbce1cd..0000000000 --- a/tests/01_PW/127_PW_15_PK_AF/result.ref +++ /dev/null @@ -1,4 +0,0 @@ -etotref -6143.178187190879 -etotperatomref -3071.5890935954 -totaltimeref 28.9027 -3.79 diff --git a/tests/01_PW/135_PW_15_PK/INPUT b/tests/01_PW/135_PW_15_PK/INPUT deleted file mode 100644 index 956bf7a4fe..0000000000 --- a/tests/01_PW/135_PW_15_PK/INPUT +++ /dev/null @@ -1,39 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB - -#nbands 40 - - -calculation scf -symmetry 0 - -#test_force 1 -relax_nmax 1 -force_thr_ev 0.001 -out_level ie -relax_method cg -#out_chg 1 -#out_band 1 -#init_chg file - -smearing_method gaussian -smearing_sigma 0.001 -#Parameters (3.PW) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (LCAO) -basis_type pw -ks_solver cg -chg_extrap second-order -out_dm 0 -pw_diag_thr 0.00001 - - -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 - diff --git a/tests/01_PW/135_PW_15_PK/README b/tests/01_PW/135_PW_15_PK/README deleted file mode 100644 index b58af111d4..0000000000 --- a/tests/01_PW/135_PW_15_PK/README +++ /dev/null @@ -1 +0,0 @@ -GaAs-scf, 2*2*2 Kpoints, dojo pseudopotential diff --git a/tests/01_PW/135_PW_15_PK/STRU b/tests/01_PW/135_PW_15_PK/STRU deleted file mode 100644 index b7d0a299aa..0000000000 --- a/tests/01_PW/135_PW_15_PK/STRU +++ /dev/null @@ -1,23 +0,0 @@ -ATOMIC_SPECIES -As 1 As_ONCV_PBE-1.0.upf upf201 -Ga 1 Ga_ONCV_PBE-1.0.upf upf201 - -LATTICE_CONSTANT -1 // add lattice constant, 10.58 ang - -LATTICE_VECTORS -5.34197 5.34197 0.0 -0.0 5.34197 5.34197 -5.34197 0.0 5.34197 -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -As -0 -1 -0.2500000 0.2500000 0.25000000 0 0 0 - -Ga //Element Label -0 -1 //number of atom -0.00000 0.00000 0.000000 0 0 0 diff --git a/tests/01_PW/135_PW_15_PK/result.ref b/tests/01_PW/135_PW_15_PK/result.ref deleted file mode 100644 index 578e20a547..0000000000 --- a/tests/01_PW/135_PW_15_PK/result.ref +++ /dev/null @@ -1,3 +0,0 @@ -etotref -1685.286927003899 -etotperatomref -842.6434635019 -totaltimeref 0.89457 diff --git a/tests/01_PW/140_PW_15_SO_wfcinit/KPT b/tests/01_PW/140_PW_15_SO_wfcinit/KPT deleted file mode 100644 index c289c0158a..0000000000 --- a/tests/01_PW/140_PW_15_SO_wfcinit/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/01_PW/170_PW_MD_2O/KPT b/tests/01_PW/170_PW_MD_2O/KPT deleted file mode 100644 index f5f7f4ec34..0000000000 --- a/tests/01_PW/170_PW_MD_2O/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 2 2 0 0 0 diff --git a/tests/01_PW/190_PW_PBE0/KPT b/tests/01_PW/190_PW_PBE0/KPT deleted file mode 100644 index c289c0158a..0000000000 --- a/tests/01_PW/190_PW_PBE0/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/01_PW/127_PW_15_PK_AF_wfcinit/INPUT b/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/INPUT similarity index 100% rename from tests/01_PW/127_PW_15_PK_AF_wfcinit/INPUT rename to tests/01_PW/BUG_PW_15_PK_AF_wfcinit/INPUT diff --git a/tests/01_PW/160_PW_DJ_PK_PU_SO/KPT b/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/KPT similarity index 100% rename from tests/01_PW/160_PW_DJ_PK_PU_SO/KPT rename to tests/01_PW/BUG_PW_15_PK_AF_wfcinit/KPT diff --git a/tests/01_PW/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC1.dat b/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC1.dat similarity index 100% rename from tests/01_PW/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC1.dat rename to tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC1.dat diff --git a/tests/01_PW/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC2.dat b/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC2.dat similarity index 100% rename from tests/01_PW/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC2.dat rename to tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC2.dat diff --git a/tests/01_PW/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC3.dat b/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC3.dat similarity index 100% rename from tests/01_PW/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC3.dat rename to tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC3.dat diff --git a/tests/01_PW/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC4.dat b/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC4.dat similarity index 100% rename from tests/01_PW/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC4.dat rename to tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC4.dat diff --git a/tests/01_PW/127_PW_15_PK_AF_wfcinit/OUT.autotest/istate.info b/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/istate.info similarity index 100% rename from tests/01_PW/127_PW_15_PK_AF_wfcinit/OUT.autotest/istate.info rename to tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/istate.info diff --git a/tests/01_PW/127_PW_15_PK_AF_wfcinit/README b/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/README similarity index 100% rename from tests/01_PW/127_PW_15_PK_AF_wfcinit/README rename to tests/01_PW/BUG_PW_15_PK_AF_wfcinit/README diff --git a/tests/01_PW/127_PW_15_PK_AF_wfcinit/STRU b/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/STRU similarity index 100% rename from tests/01_PW/127_PW_15_PK_AF_wfcinit/STRU rename to tests/01_PW/BUG_PW_15_PK_AF_wfcinit/STRU diff --git a/tests/01_PW/127_PW_15_PK_AF_wfcinit/result.ref b/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/result.ref similarity index 100% rename from tests/01_PW/127_PW_15_PK_AF_wfcinit/result.ref rename to tests/01_PW/BUG_PW_15_PK_AF_wfcinit/result.ref diff --git a/tests/01_PW/102_PW_BPCG/INPUT b/tests/01_PW/BUG_PW_BPCG/INPUT similarity index 100% rename from tests/01_PW/102_PW_BPCG/INPUT rename to tests/01_PW/BUG_PW_BPCG/INPUT diff --git a/tests/01_PW/104_PW_NC/KPT b/tests/01_PW/BUG_PW_BPCG/KPT similarity index 100% rename from tests/01_PW/104_PW_NC/KPT rename to tests/01_PW/BUG_PW_BPCG/KPT diff --git a/tests/01_PW/102_PW_BPCG/README b/tests/01_PW/BUG_PW_BPCG/README similarity index 100% rename from tests/01_PW/102_PW_BPCG/README rename to tests/01_PW/BUG_PW_BPCG/README diff --git a/tests/01_PW/103_PW_15_CS_CF/STRU b/tests/01_PW/BUG_PW_BPCG/STRU similarity index 100% rename from tests/01_PW/103_PW_15_CS_CF/STRU rename to tests/01_PW/BUG_PW_BPCG/STRU diff --git a/tests/01_PW/102_PW_BPCG/result.ref b/tests/01_PW/BUG_PW_BPCG/result.ref similarity index 100% rename from tests/01_PW/102_PW_BPCG/result.ref rename to tests/01_PW/BUG_PW_BPCG/result.ref diff --git a/tests/01_PW/102_PW_BPCG_BP/INPUT b/tests/01_PW/BUG_PW_BPCG_BP/INPUT similarity index 100% rename from tests/01_PW/102_PW_BPCG_BP/INPUT rename to tests/01_PW/BUG_PW_BPCG_BP/INPUT diff --git a/tests/01_PW/103_PW_OU_CS_CF/KPT b/tests/01_PW/BUG_PW_BPCG_BP/KPT similarity index 100% rename from tests/01_PW/103_PW_OU_CS_CF/KPT rename to tests/01_PW/BUG_PW_BPCG_BP/KPT diff --git a/tests/01_PW/102_PW_BPCG_BP/README b/tests/01_PW/BUG_PW_BPCG_BP/README similarity index 100% rename from tests/01_PW/102_PW_BPCG_BP/README rename to tests/01_PW/BUG_PW_BPCG_BP/README diff --git a/tests/01_PW/103_PW_15_CS_CF_bspline/STRU b/tests/01_PW/BUG_PW_BPCG_BP/STRU similarity index 100% rename from tests/01_PW/103_PW_15_CS_CF_bspline/STRU rename to tests/01_PW/BUG_PW_BPCG_BP/STRU diff --git a/tests/01_PW/102_PW_BPCG_BP/result.ref b/tests/01_PW/BUG_PW_BPCG_BP/result.ref similarity index 100% rename from tests/01_PW/102_PW_BPCG_BP/result.ref rename to tests/01_PW/BUG_PW_BPCG_BP/result.ref diff --git a/tests/01_PW/107_PW_outWfcR/INPUT b/tests/01_PW/BUG_PW_outWfcR/INPUT similarity index 100% rename from tests/01_PW/107_PW_outWfcR/INPUT rename to tests/01_PW/BUG_PW_outWfcR/INPUT diff --git a/tests/01_PW/140_PW_15_SO_average/KPT b/tests/01_PW/BUG_PW_outWfcR/KPT similarity index 100% rename from tests/01_PW/140_PW_15_SO_average/KPT rename to tests/01_PW/BUG_PW_outWfcR/KPT diff --git a/tests/01_PW/107_PW_outWfcR/README b/tests/01_PW/BUG_PW_outWfcR/README similarity index 100% rename from tests/01_PW/107_PW_outWfcR/README rename to tests/01_PW/BUG_PW_outWfcR/README diff --git a/tests/01_PW/114_PW_BD_15/STRU b/tests/01_PW/BUG_PW_outWfcR/STRU similarity index 100% rename from tests/01_PW/114_PW_BD_15/STRU rename to tests/01_PW/BUG_PW_outWfcR/STRU diff --git a/tests/01_PW/107_PW_outWfcR/result.ref b/tests/01_PW/BUG_PW_outWfcR/result.ref similarity index 100% rename from tests/01_PW/107_PW_outWfcR/result.ref rename to tests/01_PW/BUG_PW_outWfcR/result.ref diff --git a/tests/01_PW/CASES_CPU.txt b/tests/01_PW/CASES_CPU.txt index 0628cdb884..b40614abd2 100644 --- a/tests/01_PW/CASES_CPU.txt +++ b/tests/01_PW/CASES_CPU.txt @@ -1,119 +1,112 @@ -101_PW_15 -101_PW_15_f -101_PW_15_LDA -101_PW_15_LibxcLDA -101_PW_15_lowz -101_PW_BLPS -101_PW_Coulomb -101_PW_GTH_CF_CS_Si -101_PW_LPS6 -101_PW_LPS8 -101_PW_UPF100_Al -101_PW_UPF100_RAPPE_Fe -101_PW_UPF100_USPP_Fe -101_PW_UPF201 -101_PW_UPF201_Al -101_PW_UPF201_BLPS -101_PW_UPF201_Eu -101_PW_UPF201_UPF100 -101_PW_UPF201_USPP_Fe -101_PW_UPF201_USPP_NaCl -101_PW_UPF201_USPP_NCPP +001_PW_15 +002_PW_15_f +003_PW_15_LDA +004_PW_15_LibxcLDA +005_PW_15_lowz +006_PW_BLPS +007_PW_Coulomb +008_PW_GTH +009_PW_LPS6 +010_PW_LPS8 +011_PW_UPF100_Al +012_PW_UPF100_RAPPE_Fe +013_PW_UPF100_USPP_Fe +014_PW_UPF201 +015_PW_UPF201_Al +016_PW_UPF201_BLPS +017_PW_UPF201_Eu +018_PW_UPF201_UPF100 +019_PW_UPF201_USPP_Fe +020_PW_UPF201_USPP_NaCl +021_PW_UPF201_USPP_NCPP +022_PW_DOJO +023_PW_DA +024_PW_DS +025_PW_DS_sca +026_PW_CG +027_PW_PINT_RKS +028_PW_PINT_UKS +029_PW_15_CF_CS_S1_smallg +030_PW_15_CF_CS_S2_smallg +031_PW_15_CF_CS +032_PW_15_CF_CS_bspline +033_PW_CF_CS_S1_smallg +034_PW_CF_CS_S2_smallg +035_PW_OU_CF_CS +036_PW_AF +037_PW_FM +038_PW_NC +039_PW_FD_smear +040_PW_FX_smear +041_PW_GA_smear +042_PW_M2_smear +043_PW_MP_smear +044_PW_MV_smear +045_PW_BD_chgmix +046_PW_KK_chgmix +047_PW_PK_chgmix +048_PW_PL_chgmix +049_PW_PU_chgmix +050_PW_CHG_mismatch +051_PW_OBOD_MemSaver +052_PW_OB +053_PW_OD +054_PW_OK +055_PW_OW +056_PW_W90 +057_PW_RE +058_PW_RE_MB +059_PW_RE_MB_NEW +060_PW_RE_MG +061_PW_RE_NEW +062_PW_RE_PINT_RKS +063_PW_CR +064_PW_CR_fix_a +065_PW_CR_fix_ab +066_PW_CR_fix_abc +067_PW_CR_fix_ac +068_PW_CR_fix_b +069_PW_CR_fix_bc +070_PW_CR_fix_c +071_PW_CR_moveatoms +072_PW_SY +073_PW_SY +074_PW_SY_6K +075_PW_SY_LiRh +076_PW_elec_add +077_PW_elec_minus +078_PW_S2_elec_add +079_PW_S2_elec_minus +080_PW_dipole +081_PW_efield +082_PW_gatefield +083_PW_sol_H2 +084_PW_sol_H2O +085_PW_SCAN +086_PW_SCAN_S2 +087_PW_OP +088_PW_OP_nscf +089_PW_CHG_BINARY +090_PW_WFC_BINARY +091_PW_ELF +092_PW_MSST +093_PW_MSST2 +094_PW_NPT +095_PW_NVT +096_PW_KPAR +097_PW_kspace +098_PW_kspace3 +099_PW_0ATOM +100_PW_0TYPE 101_PW_VWR -102_PW_BPCG -102_PW_BPCG_BP -102_PW_CG -102_PW_DA_davidson -102_PW_DS_davsubspace -102_PW_DS_davsubspace_sca -102_PW_PINT_RKS -102_PW_PINT_UKS -103_PW_15_CF_CS_S1_smallg -103_PW_15_CF_CS_S2_smallg -103_PW_15_CS_CF -103_PW_15_CS_CF_bspline -103_PW_CF_CS_S1_smallg -103_PW_CF_CS_S2_smallg -103_PW_OU_CS_CF -104_PW_AF_magnetic -104_PW_FM_magnetic -104_PW_NC -105_PW_FD_smearing -105_PW_FX_smearing -105_PW_GA_smearing -105_PW_M2_smearing -105_PW_MP_smearing -105_PW_MV_smearing -106_PW_BD_chargemixing -106_PW_KK_chargemixing -106_PW_PK_chargemixing -106_PW_PL_chargemixing -106_PW_PU_chargemixing -107_PW_CHG_mismatch -107_PW_OBOD_MemSaver -107_PW_OB_outputbands -107_PW_OD_outputdos -107_PW_OK -107_PW_outWfcPw -107_PW_outWfcR -107_PW_W90 -108_PW_RE -108_PW_RE_MB -108_PW_RE_MB_NEW -108_PW_RE_MG -108_PW_RE_NEW -108_PW_RE_PINT_RKS -109_PW_CR -109_PW_CR_fix_a -109_PW_CR_fix_ab -109_PW_CR_fix_abc -109_PW_CR_fix_ac -109_PW_CR_fix_b -109_PW_CR_fix_bc -109_PW_CR_fix_c -109_PW_CR_moveatoms -110_PW_SY -110_PW_SY_symmetry -110_PW_SY_symmetry_6K -110_PW_SY_symmetry_LiRh -111_PW_elec_add -111_PW_elec_minus -111_PW_S2_elec_add -111_PW_S2_elec_minus -112_PW_dipole -112_PW_efield -113_PW_gatefield -114_PW_BD_15 -115_PW_sol_H2 -115_PW_sol_H2O -116_PW_scan_Si2 -116_PW_scan_Si2_nspin2 -117_PW_out_pot -117_PW_out_pot_nscf -118_PW_CHG_BINARY -118_PW_WFC_BINARY -119_PW_out_elf -120_PW_KP_MD_MSST -120_PW_KP_MD_MSST_level2 -120_PW_KP_MD_NPT -120_PW_KP_MD_NVT -121_PW_KPAR -121_PW_kspacing -121_PW_kspacing_3value -123_PW_zero_atom -127_PW_15_PK_AF -#127_PW_15_PK_AF_wfcinit -128_PW_zero_ntype -133_PW_DJ_PK -135_PW_15_PK -140_PW_15_SO -140_PW_15_SO_average -140_PW_15_SO_wfcinit -150_PW_15_CR_VDW3 -160_PW_DJ_PK_PU_SO -170_PW_MD_1O -170_PW_MD_2O -190_PW_PBE0 +102_PW_CR_VDW3 +103_PW_15_SO +104_PW_15_SO_avg +105_PW_15_SO_wfcinit +106_PW_DJ__SO +107_PW_MD_1O +108_PW_MD_2O +109_PW_PBE0 801_PW_LT_sc 802_PW_LT_fcc 803_PW_LT_bcc From e93c373e1e9a39695b5a702c444695d8ff7cfd25 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 20:23:36 +0800 Subject: [PATCH 34/37] update 01_PW and 04 --- tests/01_PW/001_PW_15/README | 1 - tests/01_PW/{001_PW_15 => 001_PW_15_ONCV}/INPUT | 4 ++-- tests/01_PW/{001_PW_15 => 001_PW_15_ONCV}/KPT | 0 .../{001_PW_15 => 001_PW_15_ONCV}/LDOS.cube.ref | 0 tests/01_PW/001_PW_15_ONCV/README | 3 +++ tests/01_PW/{001_PW_15 => 001_PW_15_ONCV}/STRU | 0 .../01_PW/{001_PW_15 => 001_PW_15_ONCV}/result.ref | 0 tests/01_PW/002_PW_15_f/README | 5 ++++- tests/01_PW/003_PW_15_LDA/INPUT | 6 +++--- tests/01_PW/003_PW_15_LDA/README | 3 ++- tests/01_PW/011_PW_UPF100_Al/STRU | 1 - .../{071_PW_CR_moveatoms => 071_PW_CR_move}/INPUT | 0 .../{071_PW_CR_moveatoms => 071_PW_CR_move}/KPT | 0 .../{071_PW_CR_moveatoms => 071_PW_CR_move}/README | 0 .../{071_PW_CR_moveatoms => 071_PW_CR_move}/STRU | 0 .../result.ref | 0 tests/01_PW/{106_PW_DJ__SO => 106_PW_DJ_SO}/INPUT | 0 tests/01_PW/{106_PW_DJ__SO => 106_PW_DJ_SO}/KPT | 0 tests/01_PW/{106_PW_DJ__SO => 106_PW_DJ_SO}/README | 0 tests/01_PW/{106_PW_DJ__SO => 106_PW_DJ_SO}/STRU | 0 .../{106_PW_DJ__SO => 106_PW_DJ_SO}/result.ref | 0 .../{804_PW_LT_hexagonal => 804_PW_LT_hex}/INPUT | 0 .../{804_PW_LT_hexagonal => 804_PW_LT_hex}/KPT | 0 .../{804_PW_LT_hexagonal => 804_PW_LT_hex}/README | 0 .../{804_PW_LT_hexagonal => 804_PW_LT_hex}/STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../OUT.autotest/WAVEFUNC1.dat | Bin .../OUT.autotest/WAVEFUNC2.dat | Bin .../OUT.autotest/WAVEFUNC3.dat | Bin .../OUT.autotest/WAVEFUNC4.dat | Bin .../OUT.autotest/istate.info | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 tests/01_PW/CASES_CPU.txt | 8 ++++---- tests/04_LJ_DP/CASES_CPU.txt | 2 +- 38 files changed, 19 insertions(+), 14 deletions(-) delete mode 100644 tests/01_PW/001_PW_15/README rename tests/01_PW/{001_PW_15 => 001_PW_15_ONCV}/INPUT (88%) rename tests/01_PW/{001_PW_15 => 001_PW_15_ONCV}/KPT (100%) rename tests/01_PW/{001_PW_15 => 001_PW_15_ONCV}/LDOS.cube.ref (100%) create mode 100644 tests/01_PW/001_PW_15_ONCV/README rename tests/01_PW/{001_PW_15 => 001_PW_15_ONCV}/STRU (100%) rename tests/01_PW/{001_PW_15 => 001_PW_15_ONCV}/result.ref (100%) rename tests/01_PW/{071_PW_CR_moveatoms => 071_PW_CR_move}/INPUT (100%) rename tests/01_PW/{071_PW_CR_moveatoms => 071_PW_CR_move}/KPT (100%) rename tests/01_PW/{071_PW_CR_moveatoms => 071_PW_CR_move}/README (100%) rename tests/01_PW/{071_PW_CR_moveatoms => 071_PW_CR_move}/STRU (100%) rename tests/01_PW/{071_PW_CR_moveatoms => 071_PW_CR_move}/result.ref (100%) rename tests/01_PW/{106_PW_DJ__SO => 106_PW_DJ_SO}/INPUT (100%) rename tests/01_PW/{106_PW_DJ__SO => 106_PW_DJ_SO}/KPT (100%) rename tests/01_PW/{106_PW_DJ__SO => 106_PW_DJ_SO}/README (100%) rename tests/01_PW/{106_PW_DJ__SO => 106_PW_DJ_SO}/STRU (100%) rename tests/01_PW/{106_PW_DJ__SO => 106_PW_DJ_SO}/result.ref (100%) rename tests/01_PW/{804_PW_LT_hexagonal => 804_PW_LT_hex}/INPUT (100%) rename tests/01_PW/{804_PW_LT_hexagonal => 804_PW_LT_hex}/KPT (100%) rename tests/01_PW/{804_PW_LT_hexagonal => 804_PW_LT_hex}/README (100%) rename tests/01_PW/{804_PW_LT_hexagonal => 804_PW_LT_hex}/STRU (100%) rename tests/01_PW/{804_PW_LT_hexagonal => 804_PW_LT_hex}/result.ref (100%) rename tests/01_PW/{BUG_PW_15_PK_AF_wfcinit => BUG_PW_AF_wfcinit}/INPUT (100%) rename tests/01_PW/{BUG_PW_15_PK_AF_wfcinit => BUG_PW_AF_wfcinit}/KPT (100%) rename tests/01_PW/{BUG_PW_15_PK_AF_wfcinit => BUG_PW_AF_wfcinit}/OUT.autotest/WAVEFUNC1.dat (100%) rename tests/01_PW/{BUG_PW_15_PK_AF_wfcinit => BUG_PW_AF_wfcinit}/OUT.autotest/WAVEFUNC2.dat (100%) rename tests/01_PW/{BUG_PW_15_PK_AF_wfcinit => BUG_PW_AF_wfcinit}/OUT.autotest/WAVEFUNC3.dat (100%) rename tests/01_PW/{BUG_PW_15_PK_AF_wfcinit => BUG_PW_AF_wfcinit}/OUT.autotest/WAVEFUNC4.dat (100%) rename tests/01_PW/{BUG_PW_15_PK_AF_wfcinit => BUG_PW_AF_wfcinit}/OUT.autotest/istate.info (100%) rename tests/01_PW/{BUG_PW_15_PK_AF_wfcinit => BUG_PW_AF_wfcinit}/README (100%) rename tests/01_PW/{BUG_PW_15_PK_AF_wfcinit => BUG_PW_AF_wfcinit}/STRU (100%) rename tests/01_PW/{BUG_PW_15_PK_AF_wfcinit => BUG_PW_AF_wfcinit}/result.ref (100%) diff --git a/tests/01_PW/001_PW_15/README b/tests/01_PW/001_PW_15/README deleted file mode 100644 index 79bdf98fdc..0000000000 --- a/tests/01_PW/001_PW_15/README +++ /dev/null @@ -1 +0,0 @@ -teset SG15 pseudopotential, symmetry=on diff --git a/tests/01_PW/001_PW_15/INPUT b/tests/01_PW/001_PW_15_ONCV/INPUT similarity index 88% rename from tests/01_PW/001_PW_15/INPUT rename to tests/01_PW/001_PW_15_ONCV/INPUT index 0fe9d3b8db..9b0aea40f5 100644 --- a/tests/01_PW/001_PW_15/INPUT +++ b/tests/01_PW/001_PW_15_ONCV/INPUT @@ -24,5 +24,5 @@ smearing_sigma 0.002 mixing_type broyden mixing_beta 0.7 -out_ldos 1 -stm_bias 2 \ No newline at end of file +out_ldos 1 +stm_bias 2 diff --git a/tests/01_PW/001_PW_15/KPT b/tests/01_PW/001_PW_15_ONCV/KPT similarity index 100% rename from tests/01_PW/001_PW_15/KPT rename to tests/01_PW/001_PW_15_ONCV/KPT diff --git a/tests/01_PW/001_PW_15/LDOS.cube.ref b/tests/01_PW/001_PW_15_ONCV/LDOS.cube.ref similarity index 100% rename from tests/01_PW/001_PW_15/LDOS.cube.ref rename to tests/01_PW/001_PW_15_ONCV/LDOS.cube.ref diff --git a/tests/01_PW/001_PW_15_ONCV/README b/tests/01_PW/001_PW_15_ONCV/README new file mode 100644 index 0000000000..239ee25dae --- /dev/null +++ b/tests/01_PW/001_PW_15_ONCV/README @@ -0,0 +1,3 @@ +1. SG15 ONCV pseudopotential +2. symmetry=on +3. test LDOS with 2 eV, output LDOS_2eV.cube diff --git a/tests/01_PW/001_PW_15/STRU b/tests/01_PW/001_PW_15_ONCV/STRU similarity index 100% rename from tests/01_PW/001_PW_15/STRU rename to tests/01_PW/001_PW_15_ONCV/STRU diff --git a/tests/01_PW/001_PW_15/result.ref b/tests/01_PW/001_PW_15_ONCV/result.ref similarity index 100% rename from tests/01_PW/001_PW_15/result.ref rename to tests/01_PW/001_PW_15_ONCV/result.ref diff --git a/tests/01_PW/002_PW_15_f/README b/tests/01_PW/002_PW_15_f/README index 4756cac56e..4ed37c567f 100644 --- a/tests/01_PW/002_PW_15_f/README +++ b/tests/01_PW/002_PW_15_f/README @@ -1 +1,4 @@ -test SG15 pseudopotential containing f electron with scan, symmetry=on, init_chg=file +1. SG15 pseudopotential with f electron +2. SCAN exchange-correlation functional +3. symmetry=on +4. init_chg=file diff --git a/tests/01_PW/003_PW_15_LDA/INPUT b/tests/01_PW/003_PW_15_LDA/INPUT index d8d0178ab1..1c0cdd8020 100644 --- a/tests/01_PW/003_PW_15_LDA/INPUT +++ b/tests/01_PW/003_PW_15_LDA/INPUT @@ -17,11 +17,11 @@ scf_nmax 100 basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gs +smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.7 -dft_functional pz +dft_functional pz diff --git a/tests/01_PW/003_PW_15_LDA/README b/tests/01_PW/003_PW_15_LDA/README index 60308f6955..fa0e57e291 100644 --- a/tests/01_PW/003_PW_15_LDA/README +++ b/tests/01_PW/003_PW_15_LDA/README @@ -1 +1,2 @@ -teset SG15 pseudopotential, symmetry=on, LDA +1. change the dft functional from readin PBE to pz LDA +2. Fermi-Dirac smearing diff --git a/tests/01_PW/011_PW_UPF100_Al/STRU b/tests/01_PW/011_PW_UPF100_Al/STRU index 09305ccb5c..cc4bd00699 100644 --- a/tests/01_PW/011_PW_UPF100_Al/STRU +++ b/tests/01_PW/011_PW_UPF100_Al/STRU @@ -4,7 +4,6 @@ Al 26.98 Al.pbe-rrkj.UPF auto LATTICE_CONSTANT 7.50 - ATOMIC_POSITIONS Direct diff --git a/tests/01_PW/071_PW_CR_moveatoms/INPUT b/tests/01_PW/071_PW_CR_move/INPUT similarity index 100% rename from tests/01_PW/071_PW_CR_moveatoms/INPUT rename to tests/01_PW/071_PW_CR_move/INPUT diff --git a/tests/01_PW/071_PW_CR_moveatoms/KPT b/tests/01_PW/071_PW_CR_move/KPT similarity index 100% rename from tests/01_PW/071_PW_CR_moveatoms/KPT rename to tests/01_PW/071_PW_CR_move/KPT diff --git a/tests/01_PW/071_PW_CR_moveatoms/README b/tests/01_PW/071_PW_CR_move/README similarity index 100% rename from tests/01_PW/071_PW_CR_moveatoms/README rename to tests/01_PW/071_PW_CR_move/README diff --git a/tests/01_PW/071_PW_CR_moveatoms/STRU b/tests/01_PW/071_PW_CR_move/STRU similarity index 100% rename from tests/01_PW/071_PW_CR_moveatoms/STRU rename to tests/01_PW/071_PW_CR_move/STRU diff --git a/tests/01_PW/071_PW_CR_moveatoms/result.ref b/tests/01_PW/071_PW_CR_move/result.ref similarity index 100% rename from tests/01_PW/071_PW_CR_moveatoms/result.ref rename to tests/01_PW/071_PW_CR_move/result.ref diff --git a/tests/01_PW/106_PW_DJ__SO/INPUT b/tests/01_PW/106_PW_DJ_SO/INPUT similarity index 100% rename from tests/01_PW/106_PW_DJ__SO/INPUT rename to tests/01_PW/106_PW_DJ_SO/INPUT diff --git a/tests/01_PW/106_PW_DJ__SO/KPT b/tests/01_PW/106_PW_DJ_SO/KPT similarity index 100% rename from tests/01_PW/106_PW_DJ__SO/KPT rename to tests/01_PW/106_PW_DJ_SO/KPT diff --git a/tests/01_PW/106_PW_DJ__SO/README b/tests/01_PW/106_PW_DJ_SO/README similarity index 100% rename from tests/01_PW/106_PW_DJ__SO/README rename to tests/01_PW/106_PW_DJ_SO/README diff --git a/tests/01_PW/106_PW_DJ__SO/STRU b/tests/01_PW/106_PW_DJ_SO/STRU similarity index 100% rename from tests/01_PW/106_PW_DJ__SO/STRU rename to tests/01_PW/106_PW_DJ_SO/STRU diff --git a/tests/01_PW/106_PW_DJ__SO/result.ref b/tests/01_PW/106_PW_DJ_SO/result.ref similarity index 100% rename from tests/01_PW/106_PW_DJ__SO/result.ref rename to tests/01_PW/106_PW_DJ_SO/result.ref diff --git a/tests/01_PW/804_PW_LT_hexagonal/INPUT b/tests/01_PW/804_PW_LT_hex/INPUT similarity index 100% rename from tests/01_PW/804_PW_LT_hexagonal/INPUT rename to tests/01_PW/804_PW_LT_hex/INPUT diff --git a/tests/01_PW/804_PW_LT_hexagonal/KPT b/tests/01_PW/804_PW_LT_hex/KPT similarity index 100% rename from tests/01_PW/804_PW_LT_hexagonal/KPT rename to tests/01_PW/804_PW_LT_hex/KPT diff --git a/tests/01_PW/804_PW_LT_hexagonal/README b/tests/01_PW/804_PW_LT_hex/README similarity index 100% rename from tests/01_PW/804_PW_LT_hexagonal/README rename to tests/01_PW/804_PW_LT_hex/README diff --git a/tests/01_PW/804_PW_LT_hexagonal/STRU b/tests/01_PW/804_PW_LT_hex/STRU similarity index 100% rename from tests/01_PW/804_PW_LT_hexagonal/STRU rename to tests/01_PW/804_PW_LT_hex/STRU diff --git a/tests/01_PW/804_PW_LT_hexagonal/result.ref b/tests/01_PW/804_PW_LT_hex/result.ref similarity index 100% rename from tests/01_PW/804_PW_LT_hexagonal/result.ref rename to tests/01_PW/804_PW_LT_hex/result.ref diff --git a/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/INPUT b/tests/01_PW/BUG_PW_AF_wfcinit/INPUT similarity index 100% rename from tests/01_PW/BUG_PW_15_PK_AF_wfcinit/INPUT rename to tests/01_PW/BUG_PW_AF_wfcinit/INPUT diff --git a/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/KPT b/tests/01_PW/BUG_PW_AF_wfcinit/KPT similarity index 100% rename from tests/01_PW/BUG_PW_15_PK_AF_wfcinit/KPT rename to tests/01_PW/BUG_PW_AF_wfcinit/KPT diff --git a/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC1.dat b/tests/01_PW/BUG_PW_AF_wfcinit/OUT.autotest/WAVEFUNC1.dat similarity index 100% rename from tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC1.dat rename to tests/01_PW/BUG_PW_AF_wfcinit/OUT.autotest/WAVEFUNC1.dat diff --git a/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC2.dat b/tests/01_PW/BUG_PW_AF_wfcinit/OUT.autotest/WAVEFUNC2.dat similarity index 100% rename from tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC2.dat rename to tests/01_PW/BUG_PW_AF_wfcinit/OUT.autotest/WAVEFUNC2.dat diff --git a/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC3.dat b/tests/01_PW/BUG_PW_AF_wfcinit/OUT.autotest/WAVEFUNC3.dat similarity index 100% rename from tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC3.dat rename to tests/01_PW/BUG_PW_AF_wfcinit/OUT.autotest/WAVEFUNC3.dat diff --git a/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC4.dat b/tests/01_PW/BUG_PW_AF_wfcinit/OUT.autotest/WAVEFUNC4.dat similarity index 100% rename from tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC4.dat rename to tests/01_PW/BUG_PW_AF_wfcinit/OUT.autotest/WAVEFUNC4.dat diff --git a/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/istate.info b/tests/01_PW/BUG_PW_AF_wfcinit/OUT.autotest/istate.info similarity index 100% rename from tests/01_PW/BUG_PW_15_PK_AF_wfcinit/OUT.autotest/istate.info rename to tests/01_PW/BUG_PW_AF_wfcinit/OUT.autotest/istate.info diff --git a/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/README b/tests/01_PW/BUG_PW_AF_wfcinit/README similarity index 100% rename from tests/01_PW/BUG_PW_15_PK_AF_wfcinit/README rename to tests/01_PW/BUG_PW_AF_wfcinit/README diff --git a/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/STRU b/tests/01_PW/BUG_PW_AF_wfcinit/STRU similarity index 100% rename from tests/01_PW/BUG_PW_15_PK_AF_wfcinit/STRU rename to tests/01_PW/BUG_PW_AF_wfcinit/STRU diff --git a/tests/01_PW/BUG_PW_15_PK_AF_wfcinit/result.ref b/tests/01_PW/BUG_PW_AF_wfcinit/result.ref similarity index 100% rename from tests/01_PW/BUG_PW_15_PK_AF_wfcinit/result.ref rename to tests/01_PW/BUG_PW_AF_wfcinit/result.ref diff --git a/tests/01_PW/CASES_CPU.txt b/tests/01_PW/CASES_CPU.txt index b40614abd2..ddb1203093 100644 --- a/tests/01_PW/CASES_CPU.txt +++ b/tests/01_PW/CASES_CPU.txt @@ -1,4 +1,4 @@ -001_PW_15 +001_PW_15_ONCV 002_PW_15_f 003_PW_15_LDA 004_PW_15_LibxcLDA @@ -68,7 +68,7 @@ 068_PW_CR_fix_b 069_PW_CR_fix_bc 070_PW_CR_fix_c -071_PW_CR_moveatoms +071_PW_CR_move 072_PW_SY 073_PW_SY 074_PW_SY_6K @@ -103,14 +103,14 @@ 103_PW_15_SO 104_PW_15_SO_avg 105_PW_15_SO_wfcinit -106_PW_DJ__SO +106_PW_DJ_SO 107_PW_MD_1O 108_PW_MD_2O 109_PW_PBE0 801_PW_LT_sc 802_PW_LT_fcc 803_PW_LT_bcc -804_PW_LT_hexagonal +804_PW_LT_hex 805_PW_LT_trigonal 806_PW_LT_st 807_PW_LT_bct diff --git a/tests/04_LJ_DP/CASES_CPU.txt b/tests/04_LJ_DP/CASES_CPU.txt index abb61b775d..a0789221b0 100644 --- a/tests/04_LJ_DP/CASES_CPU.txt +++ b/tests/04_LJ_DP/CASES_CPU.txt @@ -18,4 +18,4 @@ 705_LJ_single_rule2 706_LJ_RE_stop 707_LJ_dry_run -750_DP_Al +#750_DP_Al From a88f433f60f6d89583f28f3f2570daaa74f6d59a Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 20:26:59 +0800 Subject: [PATCH 35/37] update fix a bug --- tests/01_PW/003_PW_15_LDA/INPUT | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/01_PW/003_PW_15_LDA/INPUT b/tests/01_PW/003_PW_15_LDA/INPUT index 1c0cdd8020..58e7c76e00 100644 --- a/tests/01_PW/003_PW_15_LDA/INPUT +++ b/tests/01_PW/003_PW_15_LDA/INPUT @@ -17,7 +17,7 @@ scf_nmax 100 basis_type pw #Parameters (4.Smearing) -smearing_method gs +smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) From cc35a0d90686a5809b712ba7bdd8fda7021798c3 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 20:44:55 +0800 Subject: [PATCH 36/37] update abacus command for GPU --- tests/integrate/Autotest.sh | 2 +- tests/integrate/general_info | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/integrate/Autotest.sh b/tests/integrate/Autotest.sh index 5ff01b2678..7f477e3377 100755 --- a/tests/integrate/Autotest.sh +++ b/tests/integrate/Autotest.sh @@ -1,7 +1,7 @@ #!/bin/bash # ABACUS executable path -abacus=/home/mohan/qianrui/abacus-mc/build/abacus +abacus=abacus # number of MPI processes np=4 nt=$OMP_NUM_THREADS # number of OpenMP threads, default is $OMP_NUM_THREADS diff --git a/tests/integrate/general_info b/tests/integrate/general_info index 1d30b74d9b..7b41f3114e 100644 --- a/tests/integrate/general_info +++ b/tests/integrate/general_info @@ -1,3 +1,3 @@ -EXEC /home/mohan/qianrui/abacus-mc/build/abacus +EXEC abacus CHECKACCURACY 2 NUMBEROFPROCESS 4 From e35291f32fe57d98e7ee8dc17f061533583e53fd Mon Sep 17 00:00:00 2001 From: mohanchen Date: Sat, 3 May 2025 20:59:00 +0800 Subject: [PATCH 37/37] update GPU examples --- .../11_PW_GPU/{102_PW_BPCG_GPU => 001_PW_BPCG_GPU}/INPUT | 0 tests/11_PW_GPU/{102_PW_BPCG_GPU => 001_PW_BPCG_GPU}/KPT | 0 .../{102_PW_BPCG_GPU => 001_PW_BPCG_GPU}/README | 0 .../11_PW_GPU/{102_PW_BPCG_GPU => 001_PW_BPCG_GPU}/STRU | 0 .../{102_PW_BPCG_GPU => 001_PW_BPCG_GPU}/result.ref | 0 .../{102_PW_BPCG_GPU => 001_PW_BPCG_GPU}/threshold | 0 tests/11_PW_GPU/{102_PW_CG_GPU => 002_PW_CG_GPU}/INPUT | 0 tests/11_PW_GPU/{102_PW_CG_GPU => 002_PW_CG_GPU}/KPT | 0 tests/11_PW_GPU/{102_PW_CG_GPU => 002_PW_CG_GPU}/README | 0 tests/11_PW_GPU/{102_PW_CG_GPU => 002_PW_CG_GPU}/STRU | 0 .../{102_PW_CG_GPU => 002_PW_CG_GPU}/result.ref | 0 .../11_PW_GPU/{102_PW_CG_GPU => 002_PW_CG_GPU}/threshold | 0 .../{102_PW_DA_davidson_GPU => 003_PW_DA_GPU}/INPUT | 0 .../{102_PW_DA_davidson_GPU => 003_PW_DA_GPU}/KPT | 0 .../{102_PW_DA_davidson_GPU => 003_PW_DA_GPU}/README | 0 .../{102_PW_DA_davidson_GPU => 003_PW_DA_GPU}/STRU | 0 .../{102_PW_DA_davidson_GPU => 003_PW_DA_GPU}/result.ref | 0 .../{102_PW_DA_davidson_GPU => 003_PW_DA_GPU}/threshold | 0 .../{107_PW_outWfcPw_GPU => 004_PW_OW_GPU}/INPUT | 0 .../11_PW_GPU/{107_PW_outWfcPw_GPU => 004_PW_OW_GPU}/KPT | 0 .../{107_PW_outWfcPw_GPU => 004_PW_OW_GPU}/README | 0 .../{107_PW_outWfcPw_GPU => 004_PW_OW_GPU}/STRU | 0 .../{107_PW_outWfcPw_GPU => 004_PW_OW_GPU}/result.ref | 0 .../{107_PW_outWfcR_GPU => BUG_PW_outwfcr_GPU}/INPUT | 0 .../{107_PW_outWfcR_GPU => BUG_PW_outwfcr_GPU}/KPT | 0 .../{107_PW_outWfcR_GPU => BUG_PW_outwfcr_GPU}/README | 0 .../{107_PW_outWfcR_GPU => BUG_PW_outwfcr_GPU}/STRU | 0 .../result.ref | 0 tests/11_PW_GPU/CASES_GPU.txt | 9 ++++----- 29 files changed, 4 insertions(+), 5 deletions(-) rename tests/11_PW_GPU/{102_PW_BPCG_GPU => 001_PW_BPCG_GPU}/INPUT (100%) rename tests/11_PW_GPU/{102_PW_BPCG_GPU => 001_PW_BPCG_GPU}/KPT (100%) rename tests/11_PW_GPU/{102_PW_BPCG_GPU => 001_PW_BPCG_GPU}/README (100%) rename tests/11_PW_GPU/{102_PW_BPCG_GPU => 001_PW_BPCG_GPU}/STRU (100%) rename tests/11_PW_GPU/{102_PW_BPCG_GPU => 001_PW_BPCG_GPU}/result.ref (100%) rename tests/11_PW_GPU/{102_PW_BPCG_GPU => 001_PW_BPCG_GPU}/threshold (100%) rename tests/11_PW_GPU/{102_PW_CG_GPU => 002_PW_CG_GPU}/INPUT (100%) rename tests/11_PW_GPU/{102_PW_CG_GPU => 002_PW_CG_GPU}/KPT (100%) rename tests/11_PW_GPU/{102_PW_CG_GPU => 002_PW_CG_GPU}/README (100%) rename tests/11_PW_GPU/{102_PW_CG_GPU => 002_PW_CG_GPU}/STRU (100%) rename tests/11_PW_GPU/{102_PW_CG_GPU => 002_PW_CG_GPU}/result.ref (100%) rename tests/11_PW_GPU/{102_PW_CG_GPU => 002_PW_CG_GPU}/threshold (100%) rename tests/11_PW_GPU/{102_PW_DA_davidson_GPU => 003_PW_DA_GPU}/INPUT (100%) rename tests/11_PW_GPU/{102_PW_DA_davidson_GPU => 003_PW_DA_GPU}/KPT (100%) rename tests/11_PW_GPU/{102_PW_DA_davidson_GPU => 003_PW_DA_GPU}/README (100%) rename tests/11_PW_GPU/{102_PW_DA_davidson_GPU => 003_PW_DA_GPU}/STRU (100%) rename tests/11_PW_GPU/{102_PW_DA_davidson_GPU => 003_PW_DA_GPU}/result.ref (100%) rename tests/11_PW_GPU/{102_PW_DA_davidson_GPU => 003_PW_DA_GPU}/threshold (100%) rename tests/11_PW_GPU/{107_PW_outWfcPw_GPU => 004_PW_OW_GPU}/INPUT (100%) rename tests/11_PW_GPU/{107_PW_outWfcPw_GPU => 004_PW_OW_GPU}/KPT (100%) rename tests/11_PW_GPU/{107_PW_outWfcPw_GPU => 004_PW_OW_GPU}/README (100%) rename tests/11_PW_GPU/{107_PW_outWfcPw_GPU => 004_PW_OW_GPU}/STRU (100%) rename tests/11_PW_GPU/{107_PW_outWfcPw_GPU => 004_PW_OW_GPU}/result.ref (100%) rename tests/11_PW_GPU/{107_PW_outWfcR_GPU => BUG_PW_outwfcr_GPU}/INPUT (100%) rename tests/11_PW_GPU/{107_PW_outWfcR_GPU => BUG_PW_outwfcr_GPU}/KPT (100%) rename tests/11_PW_GPU/{107_PW_outWfcR_GPU => BUG_PW_outwfcr_GPU}/README (100%) rename tests/11_PW_GPU/{107_PW_outWfcR_GPU => BUG_PW_outwfcr_GPU}/STRU (100%) rename tests/11_PW_GPU/{107_PW_outWfcR_GPU => BUG_PW_outwfcr_GPU}/result.ref (100%) diff --git a/tests/11_PW_GPU/102_PW_BPCG_GPU/INPUT b/tests/11_PW_GPU/001_PW_BPCG_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/102_PW_BPCG_GPU/INPUT rename to tests/11_PW_GPU/001_PW_BPCG_GPU/INPUT diff --git a/tests/11_PW_GPU/102_PW_BPCG_GPU/KPT b/tests/11_PW_GPU/001_PW_BPCG_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/102_PW_BPCG_GPU/KPT rename to tests/11_PW_GPU/001_PW_BPCG_GPU/KPT diff --git a/tests/11_PW_GPU/102_PW_BPCG_GPU/README b/tests/11_PW_GPU/001_PW_BPCG_GPU/README similarity index 100% rename from tests/11_PW_GPU/102_PW_BPCG_GPU/README rename to tests/11_PW_GPU/001_PW_BPCG_GPU/README diff --git a/tests/11_PW_GPU/102_PW_BPCG_GPU/STRU b/tests/11_PW_GPU/001_PW_BPCG_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/102_PW_BPCG_GPU/STRU rename to tests/11_PW_GPU/001_PW_BPCG_GPU/STRU diff --git a/tests/11_PW_GPU/102_PW_BPCG_GPU/result.ref b/tests/11_PW_GPU/001_PW_BPCG_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/102_PW_BPCG_GPU/result.ref rename to tests/11_PW_GPU/001_PW_BPCG_GPU/result.ref diff --git a/tests/11_PW_GPU/102_PW_BPCG_GPU/threshold b/tests/11_PW_GPU/001_PW_BPCG_GPU/threshold similarity index 100% rename from tests/11_PW_GPU/102_PW_BPCG_GPU/threshold rename to tests/11_PW_GPU/001_PW_BPCG_GPU/threshold diff --git a/tests/11_PW_GPU/102_PW_CG_GPU/INPUT b/tests/11_PW_GPU/002_PW_CG_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/102_PW_CG_GPU/INPUT rename to tests/11_PW_GPU/002_PW_CG_GPU/INPUT diff --git a/tests/11_PW_GPU/102_PW_CG_GPU/KPT b/tests/11_PW_GPU/002_PW_CG_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/102_PW_CG_GPU/KPT rename to tests/11_PW_GPU/002_PW_CG_GPU/KPT diff --git a/tests/11_PW_GPU/102_PW_CG_GPU/README b/tests/11_PW_GPU/002_PW_CG_GPU/README similarity index 100% rename from tests/11_PW_GPU/102_PW_CG_GPU/README rename to tests/11_PW_GPU/002_PW_CG_GPU/README diff --git a/tests/11_PW_GPU/102_PW_CG_GPU/STRU b/tests/11_PW_GPU/002_PW_CG_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/102_PW_CG_GPU/STRU rename to tests/11_PW_GPU/002_PW_CG_GPU/STRU diff --git a/tests/11_PW_GPU/102_PW_CG_GPU/result.ref b/tests/11_PW_GPU/002_PW_CG_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/102_PW_CG_GPU/result.ref rename to tests/11_PW_GPU/002_PW_CG_GPU/result.ref diff --git a/tests/11_PW_GPU/102_PW_CG_GPU/threshold b/tests/11_PW_GPU/002_PW_CG_GPU/threshold similarity index 100% rename from tests/11_PW_GPU/102_PW_CG_GPU/threshold rename to tests/11_PW_GPU/002_PW_CG_GPU/threshold diff --git a/tests/11_PW_GPU/102_PW_DA_davidson_GPU/INPUT b/tests/11_PW_GPU/003_PW_DA_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/102_PW_DA_davidson_GPU/INPUT rename to tests/11_PW_GPU/003_PW_DA_GPU/INPUT diff --git a/tests/11_PW_GPU/102_PW_DA_davidson_GPU/KPT b/tests/11_PW_GPU/003_PW_DA_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/102_PW_DA_davidson_GPU/KPT rename to tests/11_PW_GPU/003_PW_DA_GPU/KPT diff --git a/tests/11_PW_GPU/102_PW_DA_davidson_GPU/README b/tests/11_PW_GPU/003_PW_DA_GPU/README similarity index 100% rename from tests/11_PW_GPU/102_PW_DA_davidson_GPU/README rename to tests/11_PW_GPU/003_PW_DA_GPU/README diff --git a/tests/11_PW_GPU/102_PW_DA_davidson_GPU/STRU b/tests/11_PW_GPU/003_PW_DA_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/102_PW_DA_davidson_GPU/STRU rename to tests/11_PW_GPU/003_PW_DA_GPU/STRU diff --git a/tests/11_PW_GPU/102_PW_DA_davidson_GPU/result.ref b/tests/11_PW_GPU/003_PW_DA_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/102_PW_DA_davidson_GPU/result.ref rename to tests/11_PW_GPU/003_PW_DA_GPU/result.ref diff --git a/tests/11_PW_GPU/102_PW_DA_davidson_GPU/threshold b/tests/11_PW_GPU/003_PW_DA_GPU/threshold similarity index 100% rename from tests/11_PW_GPU/102_PW_DA_davidson_GPU/threshold rename to tests/11_PW_GPU/003_PW_DA_GPU/threshold diff --git a/tests/11_PW_GPU/107_PW_outWfcPw_GPU/INPUT b/tests/11_PW_GPU/004_PW_OW_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/107_PW_outWfcPw_GPU/INPUT rename to tests/11_PW_GPU/004_PW_OW_GPU/INPUT diff --git a/tests/11_PW_GPU/107_PW_outWfcPw_GPU/KPT b/tests/11_PW_GPU/004_PW_OW_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/107_PW_outWfcPw_GPU/KPT rename to tests/11_PW_GPU/004_PW_OW_GPU/KPT diff --git a/tests/11_PW_GPU/107_PW_outWfcPw_GPU/README b/tests/11_PW_GPU/004_PW_OW_GPU/README similarity index 100% rename from tests/11_PW_GPU/107_PW_outWfcPw_GPU/README rename to tests/11_PW_GPU/004_PW_OW_GPU/README diff --git a/tests/11_PW_GPU/107_PW_outWfcPw_GPU/STRU b/tests/11_PW_GPU/004_PW_OW_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/107_PW_outWfcPw_GPU/STRU rename to tests/11_PW_GPU/004_PW_OW_GPU/STRU diff --git a/tests/11_PW_GPU/107_PW_outWfcPw_GPU/result.ref b/tests/11_PW_GPU/004_PW_OW_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/107_PW_outWfcPw_GPU/result.ref rename to tests/11_PW_GPU/004_PW_OW_GPU/result.ref diff --git a/tests/11_PW_GPU/107_PW_outWfcR_GPU/INPUT b/tests/11_PW_GPU/BUG_PW_outwfcr_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/107_PW_outWfcR_GPU/INPUT rename to tests/11_PW_GPU/BUG_PW_outwfcr_GPU/INPUT diff --git a/tests/11_PW_GPU/107_PW_outWfcR_GPU/KPT b/tests/11_PW_GPU/BUG_PW_outwfcr_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/107_PW_outWfcR_GPU/KPT rename to tests/11_PW_GPU/BUG_PW_outwfcr_GPU/KPT diff --git a/tests/11_PW_GPU/107_PW_outWfcR_GPU/README b/tests/11_PW_GPU/BUG_PW_outwfcr_GPU/README similarity index 100% rename from tests/11_PW_GPU/107_PW_outWfcR_GPU/README rename to tests/11_PW_GPU/BUG_PW_outwfcr_GPU/README diff --git a/tests/11_PW_GPU/107_PW_outWfcR_GPU/STRU b/tests/11_PW_GPU/BUG_PW_outwfcr_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/107_PW_outWfcR_GPU/STRU rename to tests/11_PW_GPU/BUG_PW_outwfcr_GPU/STRU diff --git a/tests/11_PW_GPU/107_PW_outWfcR_GPU/result.ref b/tests/11_PW_GPU/BUG_PW_outwfcr_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/107_PW_outWfcR_GPU/result.ref rename to tests/11_PW_GPU/BUG_PW_outwfcr_GPU/result.ref diff --git a/tests/11_PW_GPU/CASES_GPU.txt b/tests/11_PW_GPU/CASES_GPU.txt index 91592b3fea..ea96fa50bb 100644 --- a/tests/11_PW_GPU/CASES_GPU.txt +++ b/tests/11_PW_GPU/CASES_GPU.txt @@ -1,8 +1,7 @@ -102_PW_BPCG_GPU -102_PW_CG_GPU -102_PW_DA_davidson_GPU -107_PW_outWfcPw_GPU -107_PW_outWfcR_GPU +001_PW_BPCG_GPU +002_PW_CG_GPU +003_PW_DA_GPU +004_PW_OW_GPU 930_NO_BI2SE2CU2O2_GPU 930_NO_BI2SE2CU2O2_k_GPU 931_NO_H20_GPU