Docs: EXX PW Documents (#6259)

Flying-dragon-boxing · zhangzh-pku · WHUweiqingzhou · web-flow · commit 025e574bc719 · 2025-06-03T11:22:13.000+08:00
* 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 <67682086+kirk0830@users.noreply.github.com> * 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 <33364058+WHUweiqingzhou@users.noreply.github.com> * enable the computation of all zeros in one function call (#3449) Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * 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 <amoycaic@gmail.com> --------- Co-authored-by: Chun Cai <amoycaic@gmail.com> * 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 <67682086+kirk0830@users.noreply.github.com> * 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 <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> * 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 <liwenfei@gmail.com> Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * 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 <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> * 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 <771582678@qq.com> * 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 <denghuilu@pku.edu.cn> --------- Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> Co-authored-by: Haozhi Han <haozhi.han@outlook.com> Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com> Co-authored-by: jinzx10 <jzx016@hotmail.com> Co-authored-by: Chun Cai <amoycaic@gmail.com> Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com> Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn> Co-authored-by: YI Zeping <18586016708@163.com> Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com> Co-authored-by: StarGrys <771582678@qq.com> Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn> * 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 * add timer * Feature: Double Grid method of EXX PW * Feature: Double Grid method of EXX PW Stress * Fix: Double Grid method of EXX PW Stress * Feature: add double grid variable * Feature: add double grid variable * Fis: HSE stress * Fix: HSE Stress * Fix: Timer * Fix: Timer * For non mp sampling, disable extrapolation * Modify test * Modify mp * Format * Format * Feature: nspin == 2 scf * Fix: nspin == 2 scf * Docs: EXX PW Docs * Feature: EXX PW for nspin=2 * Docs: EXX PW Docs * Docs: EXX PW Docs * Docs: EXX PW Docs, minor fixes --------- Co-authored-by: zhangzhihao <1900017707@pku.edu.cn> Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com> Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> Co-authored-by: Haozhi Han <haozhi.han@outlook.com> Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com> Co-authored-by: jinzx10 <jzx016@hotmail.com> Co-authored-by: Chun Cai <amoycaic@gmail.com> Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com> Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn> Co-authored-by: YI Zeping <18586016708@163.com> Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com> Co-authored-by: StarGrys <771582678@qq.com> Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn> Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
@@ -259,10 +259,11 @@
     - [block\_down](#block_down)
     - [block\_up](#block_up)
     - [block\_height](#block_height)
-  - [Exact Exchange](#exact-exchange)
+  - [Exact Exchange (Common)](#exact-exchange-common)
     - [exx\_hybrid\_alpha](#exx_hybrid_alpha)
     - [exx\_hse\_omega](#exx_hse_omega)
     - [exx\_separate\_loop](#exx_separate_loop)
+  - [Exact Exchange (LCAO/LCAO in PW)](#exact-exchange-lcaolcao-in-pw)
     - [exx\_hybrid\_step](#exx_hybrid_step)
     - [exx\_mixing\_beta](#exx_mixing_beta)
     - [exx\_lambda](#exx_lambda)
@@ -286,6 +287,9 @@
     - [rpa\_ccp\_rmesh\_times](#rpa_ccp_rmesh_times)
     - [exx\_symmetry\_realspace](#exx_symmetry_realspace)
     - [out\_ri\_cv](#out_ri_cv)
+  - [Exact Exchange (PW)](#exact-exchange-pw)
+    - [exxace](#exxace)
+    - [exx\_gamma\_extrapolation](#exx_gamma_extrapolation)
   - [Molecular Dynamics](#molecular-dynamics)
     - [md\_type](#md_type)
     - [md\_nstep](#md_nstep)
@@ -2668,11 +2672,14 @@ These variables are relevant to gate field (compensating charge) [Detailed intro
 
 [back to top](#full-list-of-input-keywords)
 
-## Exact Exchange
+## Exact Exchange (Common)
 
-These variables are relevant when using hybrid functionals.
+These variables are relevant when using hybrid functionals. Currently ABACUS supports hybrid functionals when *[basis_type](#basis_type)==lcao/lcao_in_pw*. 
+Support for hybrid functionals in the *pw [basis_type](#basis_type)* is under active development.
 
-**Availablity**: *[dft_functional](#dft_functional)==hse/hf/pbe0/scan0/opt_orb* or *[rpa](#rpa)==True*, and *[basis_type](#basis_type)==lcao/lcao_in_pw*
+The following parameters apply to *[basis_type](#basis_type)==lcao/lcao_in_pw/pw*. For basis specific parameters, see the sections *[Exact Exchange (LCAO/LCAO in PW)](#exact-exchange-lcaolcao-in-pw)* and *[Exact Exchange (PW)](#exact-exchange-pw)*.
+
+**Availablity**: *[dft_functional](#dft_functional)==hse/hf/pbe0/scan0/opt_orb* or *[rpa](#rpa)==True*. 
 
 ### exx_hybrid_alpha
 
@@ -2696,6 +2703,10 @@ These variables are relevant when using hybrid functionals.
   - True: A two-step method is employed, i.e. in the inner iterations, density matrix is updated, while in the outer iterations, $H_{exx}$ is calculated based on density matrix that converges in the inner iteration.
 - **Default**: True
 
+## Exact Exchange (LCAO/LCAO in PW)
+
+These variables are relevant when using hybrid functionals with *[basis_type](#basis_type)==lcao/lcao_in_pw*.
+
 ### exx_hybrid_step
 
 - **Type**: Integer
@@ -2857,6 +2868,23 @@ These variables are relevant when using hybrid functionals.
 
 [back to top](#full-list-of-input-keywords)
 
+## Exact Exchange (PW)
+
+These variables are relevant when using hybrid functionals with *[basis_type](#basis_type)==pw*. Note that hybrid functionals in *[basis_type](#basis_type)==pw* is under active development, and currently limited to *[nspin](#nspin) == 1 or 2* and *[symmetry](#symmetry)==-1
+
+### exxace
+- **Type**: Boolean
+- **Availability**: *[exx_separate_loop](#exx_separate_loop)==True*. 
+- **Description**: Whether to use the ACE method (https://doi.org/10.1021/acs.jctc.6b00092) to accelerate the calculation the Fock exchange matrix. Should be set to true most of the time.
+  - True: Use the ACE method to calculate the Fock exchange operator.
+  - False: Use the traditional method to calculate the Fock exchange operator.
+- **Default**: True
+
+### exx_gamma_extrapolation
+- **Type**: Boolean
+- **Description**: Whether to use the gamma point extrapolation method to calculate the Fock exchange operator. See [https://doi.org/10.1103/PhysRevB.79.205114](https://doi.org/10.1103/PhysRevB.79.205114) for details. Should be set to true most of the time.
+- **Default**: True
+
 ## Molecular dynamics
 
 These variables are used to control molecular dynamics calculations. For more information, please refer to [md.md](../md.md#molecular-dynamics) in detail.
