Fix: Enable EXX PW ACE only when separate_loop is on (#6043)

* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <[email protected]>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <[email protected]>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <[email protected]>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <[email protected]>

---------

Co-authored-by: Chun Cai <[email protected]>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <[email protected]>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <[email protected]>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <[email protected]>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <[email protected]>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <[email protected]>
Co-authored-by: wqzhou <[email protected]>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <[email protected]>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <[email protected]>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <[email protected]>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <[email protected]>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <[email protected]>

---------

Co-authored-by: wqzhou <[email protected]>
Co-authored-by: kirk0830 <[email protected]>
Co-authored-by: Haozhi Han <[email protected]>
Co-authored-by: Zhao Tianqi <[email protected]>
Co-authored-by: PeizeLin <[email protected]>
Co-authored-by: jinzx10 <[email protected]>
Co-authored-by: Chun Cai <[email protected]>
Co-authored-by: Peng Xingliang <[email protected]>
Co-authored-by: Jie Li <[email protected]>
Co-authored-by: Wenfei Li <[email protected]>
Co-authored-by: Denghui Lu <[email protected]>
Co-authored-by: YI Zeping <[email protected]>
Co-authored-by: wenfei-li <[email protected]>
Co-authored-by: jingan-181 <[email protected]>
Co-authored-by: StarGrys <[email protected]>
Co-authored-by: Haozhi Han <[email protected]>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Tests: Modify Dockerfile and GitHub Workflows

* Fix: wrong abacus link for dockerfile

* Docs: added docs for pexsi inputs

* Tests: three tests added for pexsi

* Fix unit test issues in input_conv

* Very good unit test, making my laptop fan spin

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Feature: exx operator for pw basis, single kpt

* apply pexsi changes(?)

* q-e style exx_div

* Correct exxdiv

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* HSE examples

* Feature: Multi-K exx

* Feature: Multi-K exx

* Updates with latest

* Remove redundant global vars

* Update to v3.9.0

* Update to v3.9.0, now code works

* Remove Redundant cal_exx_energy in esolver_ks_pw.cpp

* Some mess

* Minor Fixes

* Fix separate loop and screening

* Add EXX stress

* EXX Energy???

* Multi-K is broken???

* Fix: Multi-K and stress

* Feature: ACE for single-K

* Feature: ACE should work for multi-K, but not for sure

* Feature: ACE works. Next step is ACE energy.

* Fix: adapt to the latest instruction for variable `conv_esolver`

* Reconstruct: move exx_helper to hamilt_pwdft

* Fix: Now EXX PW doesn't depend on LibRI

* Fix: Add input constraints for EXX PW

* Fix: Remove redundant mpi barrier

* Fix: Clean irrelevant files

* Fix: Clean irrelevant files

* Feature: add ace flag, exit on using gpu

* Refactor: Phase 1 for refactoring exx energy

* Feature: now ace calculates energy

* Feature: enable exx energy

* Fix: fix makefile compilation error

* Fix: One minor fix for a segmentation fault

* Tests: one integrate test for exx pw, only for verifying whether exx pw works

* Revert "Tests: one integrate test for exx pw, only for verifying whether exx pw works"

This reverts commit e7b606f.

* Fix: EXX PW ACE open only when separate_loop is on

---------

Co-authored-by: zhangzhihao <[email protected]>
Co-authored-by: zhangzh-pku <[email protected]>
Co-authored-by: wqzhou <[email protected]>
Co-authored-by: kirk0830 <[email protected]>
Co-authored-by: Haozhi Han <[email protected]>
Co-authored-by: Zhao Tianqi <[email protected]>
Co-authored-by: PeizeLin <[email protected]>
Co-authored-by: jinzx10 <[email protected]>
Co-authored-by: Chun Cai <[email protected]>
Co-authored-by: Peng Xingliang <[email protected]>
Co-authored-by: Jie Li <[email protected]>
Co-authored-by: Wenfei Li <[email protected]>
Co-authored-by: Denghui Lu <[email protected]>
Co-authored-by: YI Zeping <[email protected]>
Co-authored-by: wenfei-li <[email protected]>
Co-authored-by: jingan-181 <[email protected]>
Co-authored-by: StarGrys <[email protected]>
Co-authored-by: Haozhi Han <[email protected]>
Co-authored-by: Mohan Chen <[email protected]>

Author: 18 people

source/module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp

@@ -34,7 +34,7 @@ void Exx_Helper<T, Device>::set_psi(psi::Psi<T, Device> *psi_)
     if (psi_ == nullptr)
         return;
     op_exx->set_psi(*psi_);
-    if (PARAM.inp.exxace)
+    if (PARAM.inp.exxace && GlobalC::exx_info.info_global.separate_loop)
     {
         op_exx->construct_ace();
     }

source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp

@@ -145,7 +145,7 @@ void OperatorEXXPW<T, Device>::act(const int nbands,
         setmem_complex_op()(tmhpsi, 0, nbasis*nbands/npol);
     }
 
-    if (PARAM.inp.exxace)
+    if (PARAM.inp.exxace && GlobalC::exx_info.info_global.separate_loop)
     {
         act_op_ace(nbands, nbasis, npol, tmpsi_in, tmhpsi, ngk_ik, is_first_node);
     }
@@ -722,7 +722,7 @@ void OperatorEXXPW<T, Device>::exx_divergence()
 template <typename T, typename Device>
 double OperatorEXXPW<T, Device>::cal_exx_energy(psi::Psi<T, Device> *psi_) const
 {
-    if (PARAM.inp.exxace)
+    if (PARAM.inp.exxace && GlobalC::exx_info.info_global.separate_loop)
     {
         return cal_exx_energy_ace(psi_);
     }

source/module_io/read_input_item_other.cpp

@@ -529,7 +529,7 @@ void ReadInput::item_others()
     // EXX PW by rhx0820, 2025-03-10
     {
         Input_Item item("exxace");
-        item.annotation = "whether to perform ace calculation in exxpw, default is false";
+        item.annotation = "whether to perform ace calculation in exxpw";
         read_sync_bool(input.exxace);
         this->add_item(item);
     }