Refactor: Simplify EXX related code in ESolver_KS_PW (#6530)

* 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

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* 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

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* Updates with latest

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: Remove set kvec funcs in `K_Vectors`

* Refactor: Remove final_scf

* Refactor: Fix kvecc2d/d2c

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Refactor: Final?

* Fix

* Fix

* Fix

* Fix

* Fix: Compile Error on CUDA > 12.9

* Fix: Compile Error on CUDA > 12.9

* Feature: Support linear combination of coulomb_param for EXX PW

* Fix: Fix compile issue

* Uploading hybrid gauge tddft (#6369)

* hybrid gague

* update tests

* update

* update

* update

* update

* update unit test

* fix tests

* update tests

* fix read_wfc

* fix catch_properties.sh

* fix restart

* update gpu test

* update tests

* fix

* fix input_conv

* Improve md calculation stress output in running log (#6366)

* Improve md calculation stress output in running log

* Module_IO Unittest modify

* ModuleMD Unittests modify

* modify code comment in fire_test.cpp

* maintain setprecision(8) for md stress output

* Refactor: Remove redundant Input_para from ESolver Class (#6370)

* Refactor: Replace PARAM.inp with inp in ESolver classes for consistency

* Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency

* Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method

* Revert "Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method"

This reverts commit b1bd0fd.

* Revert "Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency"

This reverts commit f4f81e3.

* Fix: Fix memory leak introduced by new gint module (#6375)

* fix memory leak

* delete copy assignment

* refactor Exx_Opt_Orb (#6378)

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

* Add use sw and fix Floating point exception  (#6372)

* remove float error in sunway

* fix ig=0

* add the sw

* change the make_dir

* unify the gg use

* fix compile bug

* add init

* temporarily remove the sunway define

* add the pesduo

* fix compile bug

* fix bug in the betar

* modify the test

* Update the output formats of rt-TDDFT (#6381)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* [Refactor] Rename grid to module_grid and genelpa to module_genelpa (#6386)

* Rename grid to module_grid

* Rename genelpa to module_genelpa

* Fix cmake

* Update the outputs of geometry relaxation (#6387)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* Feature: support the output of matrix representation of symm_ops (#6390)

* Feature: support output the matrix representation of symmetry operation

* Feature: support the output of matrix representation of symm_ops

* update the document

* Feature: Output real space wavefunction and partial charge density when `device=gpu` (#6391)

* Fix GPU output of out_pchg and out_wfc_norm, out_wfc_re_im

* GPU integrate test is functional again

* Optimize RT-TDDFT dipole output (#6393)

* Perf: support GPU version of cal_force_cc with LCAO basis (#6392)

* support GPU version of cal_force_cc with LCAO basis

* fix a bug

* [Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base (#6388)

* Move module_lr to source_lcao

* Fix test build

* Move blas_connector to module_external

* Fix header use

* Fix internal header use

* A fierce battle with Makefile😡

* Move blacs_connector.h to module_external

* Move lapack_connector.h and lapack_wrapper.h to module_external

* Fix header usage

* Move scalapack_connector.h to module_external

* Fix a bug for the output information after relaxation (#6395)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* update some function names, update output A to Angstrom

* change eV/A to eV/Angstrom

* bump version to 3.9.0.10 (#6397)

Co-authored-by: Liang Sun <[email protected]>

* Fix: fix exx_gamma_extrapolation error in MPI

* Fix: fix exx_gamma_extrapolation error in MPI

* Update lapack.cu

* Fix: Integrate test

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Fix: conv

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Mod

---------

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]>
Co-authored-by: HTZhao <[email protected]>
Co-authored-by: lanshuyue <[email protected]>
Co-authored-by: Liang Sun <[email protected]>
Co-authored-by: dzzz2001 <[email protected]>
Co-authored-by: linpeize <[email protected]>
Co-authored-by: linpz <[email protected]>
Co-authored-by: liiutao <[email protected]>
Co-authored-by: Mohan Chen <[email protected]>
Co-authored-by: Critsium <[email protected]>
Co-authored-by: Taoni Bao <[email protected]>
Co-authored-by: Chen Nuo <[email protected]>

Author: 27 people

source/source_esolver/esolver_ks_pw.cpp

@@ -265,20 +265,7 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
     this->allocate_hamilt(ucell);
 
     //----------------------------------------------------------
-    //! 4) Exx calculations
-    //----------------------------------------------------------
-    if (PARAM.inp.calculation == "scf" || PARAM.inp.calculation == "relax" || PARAM.inp.calculation == "cell-relax"
-        || PARAM.inp.calculation == "md")
-    {
-        if (GlobalC::exx_info.info_global.cal_exx && PARAM.inp.basis_type == "pw")
-        {
-            auto hamilt_pw = reinterpret_cast<hamilt::HamiltPW<T, Device>*>(this->p_hamilt);
-            hamilt_pw->set_exx_helper(exx_helper);
-        }
-    }
-
-    //----------------------------------------------------------
-    //! 4.5) DFT-1/2 calculations, sep potential need to generate before effective potential calculation
+    //! 4) DFT-1/2 calculations, sep potential need to generate before effective potential calculation
     //----------------------------------------------------------
     if (PARAM.inp.dfthalf_type > 0)
     {
@@ -383,6 +370,8 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
     {
         if (GlobalC::exx_info.info_global.cal_exx && PARAM.inp.basis_type == "pw")
         {
+            auto hamilt_pw = reinterpret_cast<hamilt::HamiltPW<T, Device>*>(this->p_hamilt);
+            hamilt_pw->set_exx_helper(exx_helper);
             exx_helper.set_psi(kspw_psi);
         }
     }

source/source_pw/module_pwdft/operator_pw/op_exx_pw.h

@@ -53,7 +53,7 @@ class OperatorEXXPW : public OperatorPW<T, Device>
 
     void construct_ace() const;
 
-    bool first_iter = false;
+    bool first_iter = true;
 
   private:
     const int* isk = nullptr;