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Fix: directly enter exx loop when init_wfc=="file" #6019

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Merged
merged 1 commit into from
Mar 25, 2025
Merged

Fix: directly enter exx loop when init_wfc=="file" #6019

merged 1 commit into from
Mar 25, 2025

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maki49
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@maki49 maki49 commented Mar 18, 2025 •
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When init_wfc=="file", we do not need an extra pbe loop to generate initial guess of wavefunction for EXX Hamiltonian.

Thanks @1041176461 for the suggestion and discussion.

@1041176461 1041176461 self-requested a review March 18, 2025 10:22
@mohanchen mohanchen added EXX and lr-TDDFT Related to EXX or lr-TDDFT Refactor Refactor ABACUS codes labels Mar 19, 2025
@maki49 maki49 closed this Mar 24, 2025
@maki49 maki49 reopened this Mar 24, 2025
@mohanchen mohanchen merged commit 0ec187d into deepmodeling:develop Mar 25, 2025
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ErjieWu
ErjieWu reviewed Mar 27, 2025
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source/module_ri/Exx_LRI_interface.hpp
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You've add a cout for printing "iter=" in this file. Is this a feature required or just for temporary check? I found that this message will be printed even if the calculation type is not HSE.

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Oh it's a debugging message that I forgot to delete. I will fix it in a new PR.

dyzheng pushed a commit to dyzheng/abacus-develop that referenced this pull request Mar 28, 2025
@maki49 @dyzheng
directly enter exx loop when init_wfc=file (deepmodeling#6019)
4e08a1c
dyzheng added a commit that referenced this pull request Mar 28, 2025
@dyzheng @dzzz2001
@YuLiu98 @1041176461 @AsTonyshment @Qianruipku @maki49 @WHUweiqingzhou @pxlxingliang @xuan112358 @sunliang98 @Cstandardlib @kirk0830 @BariumOxide13716
Stable branch : update to version 3.10.0 (#6077)
8eed91d 
* Fix: stress error with Dojo pseudopotential and LIBXC

* Fix: nspin2/4 mismatch with nspin1 with PBE

* Fix: add test case to CI

* Fix: delete useless warning of write_dmr

* Fix: DFTU output format

* Fix: error of noncolin and autoset mag

* Fix: reference of noncolin

* Revert "Fix: nspin2/4 mismatch with nspin1 with PBE"

This reverts commit ffd91ff.

* Perf: optimize the stream strategy in module_gint (#5845)

* optimize stream strategy

* limit max threads

* Fix: modify orb info manually (#5853)

* Fix: parse_expression for scientific notation (#5882)

* Fix: parse_expression for scientific notation

* modify openmp strategy (#5898)

* Fix document description for ocp and ocp_set (#5896)

* Fix: Resolve compilation issue with Libxc 7.0.0 in ABACUS (#5905)

* Fix: Resolve compilation issue with Libxc 7.0.0 in ABACUS

* Fix: Resolve compilation issue with Libxc 7.0.0 in ABACUS: fix a minor test issue (304_NO_GO_AF_atommag)

* Fix  a bug and a magic number in module_exx_symmetry (#5848)

* fix a magic number in get_euler_angle

* do not allow higher symmetry of bvk supercell than the original cell

* Docs: update docs about init_wfc (#5912)

* Fix the wrong symmetry analysis at nspin=2 (#5926)

* analyze magnetic group without time-reversal symmetry

* fix: need to calculate direct coordinates again

* fix a bug about hcontainer in exx nscf (#5927)

* fix cmake bug (#5929)

* inline function of complexarray (#5964)

* modify doc (#5965)

* Fix segmentation fault in integrate test 312_NO_GO_wfc_get_wf (#5970)

* Doc: polish Quick Start part of online doc (#6006)

* polish Quick Start in online doc

* set scf_thr 1e-6

* correct typo

* test: fix Dockerfile.intel (#5999)

Co-authored-by: root <pxlxingliang>

* fix the format (#6008)

* Fix : out_mat_dh will lead to different result with MPI-1core with MPI-4core (#6018)

* Fix: Enhance the warning message when the XC name cannot be recognized. (#6025)

* Update latest Intel oneAPI default compiler for cxx (#6035)

* Update latest Intel oneAPI default compiler for cxx

* Update elpa version to newest in demo cmake script

* Fix: Angular momentum quantum number check in reading SOC pseudopot file (#6027)

* Fix the angular momentum quantum number check in reading SOC pseudopot file

* Fix related unit test problem and add an SOC pseudopot file

* Refactor SOC check logic for improved readability

* Feature: support the `default` as the value of `dft_functional` when initialize vdw (#5949)

* Feature: support the `default` as the value of `dft_functional` when initialize vdw

* Refactor a littble bit

* Optimize: Compilation time of vdwd3_autoset_xcparam.cpp (#6042)

The compilation time of the vdwd3_autoset_xcparam.cpp file is reduced from 250 seconds to just 5 seconds in my machine.
Thanks to the suggestion from DeepSeek: replacing dynamic initialization with a static array for constructing the std::map

* directly enter exx loop when init_wfc=file (#6019)

* Perf: openmp for cal_force_stress (#5956)

* remove wrong timer

* omp for cal_force_stress

* openmp for cal_force_stress in dftu

* openmp for cal_force_stress in dspin

* little change

* fix bug

* fix a bug

* Fix: DFT+U force&stress with  of some elements are -1 (#6049)

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

* Fix: add the print header for `cusolvermp` in scf info (#6038)

* fix an output for debug (#6066)

* Perf: optimize cal_DMR and folding_HR (#6068)

* modify variable name

* modify variable name

* change pointer to ptr

* modify variable name

* modify some variable names

* move functions from .cpp to .h

* optimize cal_DMR

* add schedule(dynamic)

* optimize func_folding

* add a check before calculating EXX force (#6067)

* fixing issue #5961 (#6071)

* modify warning output (#6074)

* Version: 3.10.0

---------

Co-authored-by: dzzz2001 <[email protected]>
Co-authored-by: Yu Liu <[email protected]>
Co-authored-by: jiyuyang <[email protected]>
Co-authored-by: Taoni Bao <[email protected]>
Co-authored-by: Qianrui Liu <[email protected]>
Co-authored-by: LUNASEA <[email protected]>
Co-authored-by: wqzhou <[email protected]>
Co-authored-by: Peng Xingliang <[email protected]>
Co-authored-by: Xinyuan Liang <[email protected]>
Co-authored-by: Liang Sun <[email protected]>
Co-authored-by: Chen Nuo <[email protected]>
Co-authored-by: kirk0830 <[email protected]>
Co-authored-by: dyzheng <[email protected]>
Co-authored-by: Jie Bao <[email protected]>
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@maki49
directly enter exx loop when init_wfc=file (deepmodeling#6019)
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@1041176461 1041176461 1041176461 approved these changes

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