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Fix: remove the dependence of EXX on RPA (#3969)
* fix: remove the dependence of exx on rpa * add parameter rpa_ccp_rmesh_times to seperate with exx * fix pbe+rpa bug in stod('default') update rpa parameter check fix test --------- Co-authored-by: Mohan Chen <[email protected]>
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‎docs/advanced/input_files/input-main.md

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@@ -233,6 +233,7 @@
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- [exx\_opt\_orb\_ecut](#exx_opt_orb_ecut)
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- [exx\_opt\_orb\_tolerence](#exx_opt_orb_tolerence)
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- [exx\_real\_number](#exx_real_number)
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- [rpa\_ccp\_rmesh\_times](#rpa_ccp_rmesh_times)
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- [Molecular dynamics](#molecular-dynamics)
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- [md\_type](#md_type)
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- [md\_nstep](#md_nstep)
@@ -2276,6 +2277,12 @@ These variables are relevant when using hybrid functionals.
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- True: if gamma_only
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- False: else
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### rpa_ccp_rmesh_times
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- **Type**: Real
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- **Description**: How many times larger the radial mesh required is to that of atomic orbitals in the postprocess calculation of the **bare** Coulomb matrix for RPA, GW, etc.
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- **Default**: 10
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[back to top](#full-list-of-input-keywords)
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## Molecular dynamics

‎source/module_io/input.cpp

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@@ -436,6 +436,7 @@ void Input::Default(void)
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exx_cauchy_stress_threshold = 1E-7;
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exx_ccp_threshold = 1E-8;
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exx_ccp_rmesh_times = "default";
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rpa_ccp_rmesh_times = 10.0;
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exx_distribute_type = "htime";
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@@ -2778,10 +2779,12 @@ void Input::Default_2(void) // jiyy add 2019-08-04
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{
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std::string dft_functional_lower = dft_functional;
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std::transform(dft_functional.begin(), dft_functional.end(), dft_functional_lower.begin(), tolower);
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if (dft_functional_lower == "hf" || rpa)
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if (dft_functional_lower == "hf")
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exx_hybrid_alpha = "1";
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else if (dft_functional_lower == "pbe0" || dft_functional_lower == "hse" || dft_functional_lower == "scan0")
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exx_hybrid_alpha = "0.25";
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else // no exx in scf, but will change to non-zero in postprocess like rpa
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exx_hybrid_alpha = "0";
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}
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if (exx_real_number == "default")
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{
@@ -2798,6 +2801,8 @@ void Input::Default_2(void) // jiyy add 2019-08-04
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exx_ccp_rmesh_times = "5";
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else if (dft_functional_lower == "hse")
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exx_ccp_rmesh_times = "1.5";
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else // no exx in scf
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exx_ccp_rmesh_times = "1";
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}
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if (symmetry == "default")
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{ // deal with no-forced default value
@@ -4123,6 +4128,13 @@ void Input::Check(void)
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ModuleBase::WARNING_QUIT("INPUT", "exx_opt_orb_tolerence must >=0");
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}
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}
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if (rpa)
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{
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if (rpa_ccp_rmesh_times < 1)
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{
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ModuleBase::WARNING_QUIT("INPUT", "must rpa_ccp_rmesh_times >= 1");
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}
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}
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if (berry_phase)
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{

‎source/module_io/input.h

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@@ -393,6 +393,7 @@ class Input
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double exx_cauchy_stress_threshold;
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double exx_ccp_threshold;
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std::string exx_ccp_rmesh_times;
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double rpa_ccp_rmesh_times;
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std::string exx_distribute_type;
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‎source/module_io/input_conv.cpp

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@@ -594,10 +594,6 @@ void Input_Conv::Convert(void)
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GlobalC::exx_info.info_global.cal_exx = false;
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Exx_Abfs::Jle::generate_matrix = true;
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}
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else if (INPUT.rpa)
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{
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GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hf;
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}
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else
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{
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GlobalC::exx_info.info_global.cal_exx = false;

‎source/module_io/parameter_pool.cpp

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@@ -1271,6 +1271,10 @@ void input_parameters_set(std::map<std::string, InputParameter> input_parameters
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{
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INPUT.exx_opt_orb_tolerence = *static_cast<double*>(input_parameters["exx_opt_orb_tolerence"].get());
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}
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else if (input_parameters.count("rpa_ccp_rmesh_times") != 0)
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{
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INPUT.rpa_ccp_rmesh_times = *static_cast<double*>(input_parameters["rpa_ccp_rmesh_times"].get());
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}
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else if (input_parameters.count("td_force_dt") != 0)
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{
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INPUT.td_force_dt = *static_cast<double*>(input_parameters["td_force_dt"].get());

‎source/module_io/test/input_test.cpp

Lines changed: 14 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -260,8 +260,9 @@ TEST_F(InputTest, Default)
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EXPECT_DOUBLE_EQ(INPUT.exx_cauchy_force_threshold,1E-7);
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EXPECT_DOUBLE_EQ(INPUT.exx_cauchy_stress_threshold,1E-7);
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EXPECT_DOUBLE_EQ(INPUT.exx_ccp_threshold,1E-8);
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EXPECT_EQ(INPUT.exx_ccp_rmesh_times,"default");
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EXPECT_EQ(INPUT.exx_distribute_type,"htime");
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EXPECT_EQ(INPUT.exx_ccp_rmesh_times, "default");
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EXPECT_DOUBLE_EQ(INPUT.rpa_ccp_rmesh_times, 10.0);
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EXPECT_EQ(INPUT.exx_distribute_type, "htime");
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EXPECT_EQ(INPUT.exx_opt_orb_lmax,0);
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EXPECT_DOUBLE_EQ(INPUT.exx_opt_orb_ecut,0.0);
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EXPECT_DOUBLE_EQ(INPUT.exx_opt_orb_tolerence,0.0);
@@ -625,8 +626,9 @@ TEST_F(InputTest, Read)
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EXPECT_DOUBLE_EQ(INPUT.exx_cauchy_force_threshold,0);
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EXPECT_DOUBLE_EQ(INPUT.exx_cauchy_stress_threshold,0);
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EXPECT_DOUBLE_EQ(INPUT.exx_ccp_threshold,1E-8);
628-
EXPECT_EQ(INPUT.exx_ccp_rmesh_times,"default");
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EXPECT_EQ(INPUT.exx_distribute_type,"htime");
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EXPECT_EQ(INPUT.exx_ccp_rmesh_times, "default");
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EXPECT_DOUBLE_EQ(INPUT.rpa_ccp_rmesh_times, 10.0);
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EXPECT_EQ(INPUT.exx_distribute_type, "htime");
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EXPECT_EQ(INPUT.exx_opt_orb_lmax,0);
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EXPECT_DOUBLE_EQ(INPUT.exx_opt_orb_ecut,0.0);
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EXPECT_DOUBLE_EQ(INPUT.exx_opt_orb_tolerence,0.0);
@@ -1468,6 +1470,14 @@ TEST_F(InputTest, Check)
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output = testing::internal::GetCapturedStdout();
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EXPECT_THAT(output,testing::HasSubstr("must exx_ccp_rmesh_times >= 1"));
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INPUT.exx_ccp_rmesh_times = "1.5";
1473+
//
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INPUT.rpa = true;
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INPUT.rpa_ccp_rmesh_times = -1;
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testing::internal::CaptureStdout();
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EXPECT_EXIT(INPUT.Check(), ::testing::ExitedWithCode(0), "");
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output = testing::internal::GetCapturedStdout();
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EXPECT_THAT(output, testing::HasSubstr("must rpa_ccp_rmesh_times >= 1"));
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INPUT.rpa_ccp_rmesh_times = 10.0;
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//
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INPUT.exx_distribute_type = "arbitrary";
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testing::internal::CaptureStdout();

‎source/module_io/test/input_test_para.cpp

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@@ -270,6 +270,7 @@ TEST_F(InputParaTest, Bcast)
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EXPECT_DOUBLE_EQ(INPUT.exx_cauchy_stress_threshold, 1E-7);
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EXPECT_DOUBLE_EQ(INPUT.exx_ccp_threshold, 1E-8);
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EXPECT_EQ(INPUT.exx_ccp_rmesh_times, "default");
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EXPECT_DOUBLE_EQ(INPUT.rpa_ccp_rmesh_times, 10.0);
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EXPECT_EQ(INPUT.exx_distribute_type, "htime");
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EXPECT_EQ(INPUT.exx_opt_orb_lmax, 0);
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EXPECT_DOUBLE_EQ(INPUT.exx_opt_orb_ecut, 0.0);

‎source/module_io/test/write_input_test.cpp

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@@ -663,14 +663,14 @@ TEST_F(write_input, Exx14)
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testing::HasSubstr(
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"exx_cauchy_force_threshold 1e-07 #threshold to screen exx force using Cauchy-Schwartz inequality"));
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EXPECT_THAT(output,
666-
testing::HasSubstr("exx_ccp_rmesh_times default #how many times larger the radial mesh "
666+
testing::HasSubstr("exx_ccp_rmesh_times default #how many times larger the radial mesh "
667667
"required for calculating Columb potential is to that of atomic orbitals"));
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EXPECT_THAT(
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output,
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testing::HasSubstr(
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"exx_cauchy_stress_threshold 1e-07 #threshold to screen exx stress using Cauchy-Schwartz inequality"));
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EXPECT_THAT(output,
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testing::HasSubstr("exx_ccp_rmesh_times default #how many times larger the radial mesh "
673+
testing::HasSubstr("rpa_ccp_rmesh_times 10 #how many times larger the radial mesh "
674674
"required for calculating Columb potential is to that of atomic orbitals"));
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EXPECT_THAT(output,
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testing::HasSubstr(

‎source/module_io/write_input.cpp

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@@ -399,6 +399,7 @@ ModuleBase::GlobalFunc::OUTP(ofs, "out_bandgap", out_bandgap, "if true, print ou
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ModuleBase::GlobalFunc::OUTP(ofs, "exx_opt_orb_lmax", exx_opt_orb_lmax, "the maximum l of the spherical Bessel functions for opt ABFs");
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ModuleBase::GlobalFunc::OUTP(ofs, "exx_opt_orb_ecut", exx_opt_orb_ecut, "the cut-off of plane wave expansion for opt ABFs");
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ModuleBase::GlobalFunc::OUTP(ofs, "exx_opt_orb_tolerence", exx_opt_orb_tolerence, "the threshold when solving for the zeros of spherical Bessel functions for opt ABFs");
402+
ModuleBase::GlobalFunc::OUTP(ofs, "rpa_ccp_rmesh_times", rpa_ccp_rmesh_times, "how many times larger the radial mesh required for calculating Columb potential is to that of atomic orbitals");
402403

403404
ofs << "\n#Parameters (16.tddft)" << std::endl;
404405
ModuleBase::GlobalFunc::OUTP(ofs, "td_force_dt", td_force_dt, "time of force change");

‎source/module_ri/RPA_LRI.hpp

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@@ -71,6 +71,11 @@ void RPA_LRI<T, Tdata>::cal_postSCF_exx(const elecstate::DensityMatrix<T, Tdata>
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? RI_2D_Comm::split_m2D_ktoR<Tdata>(kv, mix_DMk_2D.get_DMk_gamma_out(), *dm.get_paraV_pointer())
7272
: RI_2D_Comm::split_m2D_ktoR<Tdata>(kv, mix_DMk_2D.get_DMk_k_out(), *dm.get_paraV_pointer());
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74+
// set parameters for bare Coulomb potential
75+
GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hf;
76+
GlobalC::exx_info.info_global.hybrid_alpha = 1;
77+
GlobalC::exx_info.info_ri.ccp_rmesh_times = INPUT.rpa_ccp_rmesh_times;
78+
7479
exx_lri_rpa.init(mpi_comm_in, kv);
7580
exx_lri_rpa.cal_exx_ions();
7681
exx_lri_rpa.cal_exx_elec(Ds, *dm.get_paraV_pointer());

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