Refactor: Optimize the code structure of K_Vectors (#6263)

* 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

---------

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/Makefile.Objects

@@ -192,6 +192,7 @@ OBJS_CELL=atom_pseudo.o\
     print_cell.o\
     setup_nonlocal.o\
     klist.o\
+    k_vector_utils.o\
     cell_index.o\
     check_atomic_stru.o\
     update_cell.o\

source/module_cell/CMakeLists.txt

@@ -25,6 +25,7 @@ add_library(
     read_stru.cpp
     print_cell.cpp
     read_atom_species.cpp
+    k_vector_utils.cpp
 )
 
 if(ENABLE_COVERAGE)