Modify Inputs and Update to Latest by Flying-dragon-boxing · Pull Request #4 · Flying-dragon-boxing/abacus-develop

Flying-dragon-boxing · 2024-01-28T06:04:49Z

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) Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* fix phase * fix case test

* Refactor: namespace Conv_Coulomb_Pot_K * Refactor: namespace Conv_Coulomb_Pot_K --------- Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

…g#3449) Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

…n reading STRU (deepmodeling#3506)

* Build: add ccache to accelerate the testing process * Update test.yml * Update test.yml * Update test.yml

* to avoid the misunderstanding in docs * Update docs/quick_start/hands_on.md Co-authored-by: Chun Cai <amoycaic@gmail.com> --------- Co-authored-by: Chun Cai <amoycaic@gmail.com>

…json (deepmodeling#3519) Add ENABLE_RAPIDJSON option to control the output of abacus.json

* recommit for review * add python wrapper * remove timer since performace tests add

…d` band output precision control, `8` as default (deepmodeling#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

…ling#3523)

…modeling#3530) * update deltalambda * avoid numerical error in orbMulP * add constrain on Mi * change case reference value

* 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

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

…deling#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 <amoycaic@gmail.com> * 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 <amoycaic@gmail.com> * 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 <amoycaic@gmail.com>

* correct some docs about mp2 smearing method * add docs about mv method

Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

…g#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

Solve the format problem mentioned in issue 3543

…g#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 <amoycaic@gmail.com> * 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 <amoycaic@gmail.com> * 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 <amoycaic@gmail.com>

* 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 <771582678@qq.com>

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

* Fix: cuda buid target * Update CMakeLists.txt --------- Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

* Refactor: move functions with libxc in class XC_Functional to namespace XC_Functional_Libxc * Refactor: move codes in XC_Functional_Libxc::v_xc_libxc() to individual functions * Fix bugs in XC_Functional_Libxc * Refactor little codes in XC_Functional_Libxc * fix compile with UT (#4) * change vector to array in xc_functional_libxc * Fix: remove GlobalV::NSPIN and fix bugs --------- Co-authored-by: LUNASEA <33978601+maki49@users.noreply.github.com>

WHUweiqingzhou and others added 30 commits January 16, 2024 10:19

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

3c38596

) Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

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

275b29a

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

a82517a

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

caac969

* fix phase * fix case test

Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446)

5692438

* Refactor: namespace Conv_Coulomb_Pot_K * Refactor: namespace Conv_Coulomb_Pot_K --------- Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

enable the computation of all zeros in one function call (deepmodelin…

2a92dd8

…g#3449) Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

replace ios.eof() by ios.good() to avoid meeting badbit and failbit i…

6fe44ad

…n reading STRU (deepmodeling#3506)

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

93c9ce3

* Build: add ccache to accelerate the testing process * Update test.yml * Update test.yml * Update test.yml

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

9f1e38b

* to avoid the misunderstanding in docs * Update docs/quick_start/hands_on.md Co-authored-by: Chun Cai <amoycaic@gmail.com> --------- Co-authored-by: Chun Cai <amoycaic@gmail.com>

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

722962e

Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.…

af8ccfb

…json (deepmodeling#3519) Add ENABLE_RAPIDJSON option to control the output of abacus.json

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

22cfc0b

* recommit for review * add python wrapper * remove timer since performace tests add

fix: bug in Autotest.sh when result.ref has no totaltimeref (deepmode…

63875d6

…ling#3523)

Fix : unit test of module_xc (deepmodeling#3524)

4cd8d25

Fix: omit small magnetic moments to avoid numerical instability (deep…

600e1a7

…modeling#3530) * update deltalambda * avoid numerical error in orbMulP * add constrain on Mi * change case reference value

output the default precision flag (deepmodeling#3496)

05d4625

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

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

2189ba1

* correct some docs about mp2 smearing method * add docs about mv method

Feature : printing band density (deepmodeling#3501)

94525b5

Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

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

ebbb6f3

new inputs added

8075b14

Update input-main.md (deepmodeling#3551)

3546506

Solve the format problem mentioned in issue 3543

Configure Makefile Compiling, fix typos

1e428d2

Fix Makefile Intel toolchains compile errors

1264b64

Fix even more PEXSI related Makefile compiling issues

a694146

haozhihan and others added 3 commits January 27, 2024 10:36

Update hsolver_pw.cpp (deepmodeling#3556)

6a8ac74

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

Fix: cuda build target (deepmodeling#3276)

8239efb

* Fix: cuda buid target * Update CMakeLists.txt --------- Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

Merge remote-tracking branch 'upstream/develop' into modify_inputs

4c4bd76

Flying-dragon-boxing merged commit 3202786 into develop Jan 28, 2024

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Modify Inputs and Update to Latest#4

Modify Inputs and Update to Latest#4
Flying-dragon-boxing merged 33 commits into
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Flying-dragon-boxing commented Jan 28, 2024

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Flying-dragon-boxing commented Jan 28, 2024

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