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Fix: Enable EXX PW ACE only when separate_loop is on #6043

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Mar 24, 2025
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69ad6a7
feat pexsi
zhangzh-pku Apr 30, 2023
3c57992
fix : diag not completed
zhangzh-pku Apr 30, 2023
7326a00
Merge branch 'deepmodeling:develop' into develop
zhangzh-pku May 2, 2023
c3babb7
feat
zhangzh-pku May 3, 2023
43d743d
feat: pexsi hsolver
zhangzh-pku May 11, 2023
51e4df2
Merge branch 'deepmodeling:develop' into develop
zhangzh-pku May 11, 2023
ef1ff1a
CMake building implemented
Flying-dragon-boxing Nov 17, 2023
48c03ab
Merge remote-tracking branch 'upstream/develop' into develop
Flying-dragon-boxing Dec 7, 2023
2529afe
Works
Flying-dragon-boxing Dec 7, 2023
09da6b1
adapt to the new container
Flying-dragon-boxing Jan 15, 2024
f52bd99
Turn off USE_PEXSI
Flying-dragon-boxing Jan 15, 2024
682d19b
Update LibRI to 553c91c
Flying-dragon-boxing Jan 16, 2024
a5ea7e1
Merge remote-tracking branch into develop
Flying-dragon-boxing Jan 17, 2024
90f600e
modify include files
Flying-dragon-boxing Jan 17, 2024
3d8c366
namespace-ize
Flying-dragon-boxing Jan 22, 2024
8075b14
new inputs added
Flying-dragon-boxing Jan 24, 2024
1e428d2
Configure Makefile Compiling, fix typos
Flying-dragon-boxing Jan 26, 2024
1264b64
Fix Makefile Intel toolchains compile errors
Flying-dragon-boxing Jan 26, 2024
a694146
Fix even more PEXSI related Makefile compiling issues
Flying-dragon-boxing Jan 26, 2024
4c4bd76
Merge remote-tracking branch 'upstream/develop' into modify_inputs
Flying-dragon-boxing Jan 28, 2024
cd3a028
Modify inputs and update to latest version (#2)
Flying-dragon-boxing Jan 28, 2024
6aa019c
Revert "Modify inputs and update to latest version"
Flying-dragon-boxing Jan 28, 2024
7561bfa
Merge pull request #3 from Flying-dragon-boxing/revert-2-modify_inputs
Flying-dragon-boxing Jan 28, 2024
3202786
Merge pull request #4 from Flying-dragon-boxing/modify_inputs
Flying-dragon-boxing Jan 28, 2024
c4c5272
Update FindPEXSI.cmake to fix Comments
Flying-dragon-boxing Jan 28, 2024
f3e18a4
Fix CI errors
Flying-dragon-boxing Jan 29, 2024
4d16f56
Fix CI Errors and Merge with Upstream
Flying-dragon-boxing Jan 29, 2024
86217fd
Merge branch 'develop' into develop
Flying-dragon-boxing Jan 29, 2024
4857553
Resolve Pull Request Reviews
Flying-dragon-boxing Feb 1, 2024
89ff055
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 1, 2024
494c661
Merge remote-tracking branch 'origin/develop' into develop
Flying-dragon-boxing Feb 1, 2024
70d68d9
Fix parallel communication related issue
Flying-dragon-boxing Feb 1, 2024
c0066fe
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 2, 2024
5b4a6cf
Fix vars in Makefile.vars, add input tests and comments for pexsi vars
Flying-dragon-boxing Feb 3, 2024
43ca04b
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 3, 2024
493f713
Fix nspin > 1 cases
Flying-dragon-boxing Feb 3, 2024
c7efb18
Merge remote-tracking branch 'origin/develop' into develop
Flying-dragon-boxing Feb 3, 2024
7f4e526
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 3, 2024
26685cd
Improvement: take calculated mu as new initial guess, may slightly im…
Flying-dragon-boxing Feb 3, 2024
2cf6773
Fix mistakes in the last commit
Flying-dragon-boxing Feb 3, 2024
7298c41
Fix: params and features
Flying-dragon-boxing Feb 6, 2024
9ee7aec
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 6, 2024
ce18c08
fix empty lines
Flying-dragon-boxing Feb 6, 2024
c4d86a4
Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI
Flying-dragon-boxing Feb 7, 2024
5b406b9
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 7, 2024
569f68d
Tests: Modify Dockerfile and GitHub Workflows
Flying-dragon-boxing Feb 7, 2024
7f0d06c
Fix: wrong abacus link for dockerfile
Flying-dragon-boxing Feb 7, 2024
b33a37b
Docs: added docs for pexsi inputs
Flying-dragon-boxing Feb 7, 2024
13d3e84
Merge pull request #6 from Flying-dragon-boxing/develop
Flying-dragon-boxing Feb 7, 2024
80ce12b
Tests: three tests added for pexsi
Flying-dragon-boxing Feb 7, 2024
8da04fc
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 19, 2024
b5ad8af
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 26, 2024
0829198
Merge branch 'develop' into develop
Flying-dragon-boxing Mar 30, 2024
6521241
Merge branch 'modify_tests' into modify_tests_2
Flying-dragon-boxing Mar 30, 2024
8e8598f
Merge pull request #8 from Flying-dragon-boxing/modify_tests_2
Flying-dragon-boxing Mar 30, 2024
94ff925
Fix unit test issues in input_conv
Flying-dragon-boxing Mar 30, 2024
b0d9c30
Merge pull request #9 from Flying-dragon-boxing/develop
Flying-dragon-boxing Mar 30, 2024
a97b563
Very good unit test, making my laptop fan spin
Flying-dragon-boxing Mar 31, 2024
11f0a12
Change default pexsi_npole from 80 to 40
Flying-dragon-boxing Mar 31, 2024
fd19b2c
Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when Globa…
Flying-dragon-boxing Mar 31, 2024
5572872
Merge pull request #10 from Flying-dragon-boxing/develop
Flying-dragon-boxing Mar 31, 2024
aec57c0
An unit test added for DiagoPexsi
Flying-dragon-boxing Mar 31, 2024
a4efc59
Merge branch 'develop' into develop
mohanchen Apr 8, 2024
2167ba5
Merge branch 'develop' into develop
Flying-dragon-boxing Apr 9, 2024
70f9a54
modify for changed gint interface
Flying-dragon-boxing Apr 9, 2024
e7088f7
Merge pull request #11 from Flying-dragon-boxing/develop
Flying-dragon-boxing Apr 9, 2024
5a891f7
correct nspin related behaviors
Flying-dragon-boxing Apr 9, 2024
d7b402d
add efermi passthrough
Flying-dragon-boxing Apr 9, 2024
76774f6
Revert "add efermi passthrough"
Flying-dragon-boxing Apr 9, 2024
9f8532a
Merge branch 'develop' into resolve_conflict
Flying-dragon-boxing Apr 13, 2024
9e8c724
commits to resolve conversations related to codes
Flying-dragon-boxing Apr 13, 2024
569269b
DM and EDM pointers in pexsi now handled by diagopexsi, and copying h…
Flying-dragon-boxing Apr 13, 2024
f8352cb
add pexsi examples
Flying-dragon-boxing Apr 13, 2024
b0ef9ad
fix pexsi unit test (original version shouldn't run)
Flying-dragon-boxing Apr 13, 2024
5b53d6f
add building docs for pexsi
Flying-dragon-boxing Apr 17, 2024
3e5fea8
Merge branch 'develop' into resolve_conflict
Flying-dragon-boxing Apr 17, 2024
69b774a
Merge branch 'develop' into resolve_conflict
Flying-dragon-boxing Apr 18, 2024
110e5b0
set cxx standard to c++14, which is required in make_unique
Flying-dragon-boxing Apr 18, 2024
1ced552
Merge branch 'develop' into resolve_conflict
Flying-dragon-boxing May 3, 2024
e874a84
Merge branch 'develop' into resolve_conflict
Flying-dragon-boxing May 11, 2024
696d01c
Merge branch 'develop' into resolve_conflict
mohanchen May 12, 2024
04db1c1
Merge branch 'develop' into resolve_conflict
WHUweiqingzhou May 14, 2024
29f1efc
Merge branch 'develop' into resolve_conflict
mohanchen May 14, 2024
2a0b367
Merge pull request #12 from deepmodeling/develop
Flying-dragon-boxing May 15, 2024
a832159
Merge pull request #13 from Flying-dragon-boxing/resolve_conflict
Flying-dragon-boxing May 15, 2024
d1b62c4
Merge pull request #15 from deepmodeling/develop
Flying-dragon-boxing Jul 15, 2024
20cb2ae
Fix: Fix typo related to pexsi
Flying-dragon-boxing Jul 15, 2024
5308568
update to PPEXSIDFTDriver2
Flying-dragon-boxing Jul 18, 2024
8d75717
default npoints to 1, so single core pexsi will work
Flying-dragon-boxing Jul 22, 2024
8306447
Feature: exx operator for pw basis, single kpt
Flying-dragon-boxing Jul 22, 2024
dcad001
apply pexsi changes(?)
Flying-dragon-boxing Jul 23, 2024
b9e9844
q-e style exx_div
Flying-dragon-boxing Aug 1, 2024
cda67e6
Correct exxdiv
Flying-dragon-boxing Aug 7, 2024
dc367da
Merge pull request #16 from deepmodeling/develop
Flying-dragon-boxing Aug 7, 2024
c8b7221
Fix Compile errors
Flying-dragon-boxing Aug 7, 2024
aa6dc7d
refactor to abandon `pdiagh`
Flying-dragon-boxing Aug 8, 2024
7ee641a
Merge branch 'develop' into develop
Flying-dragon-boxing Aug 8, 2024
a05f3a6
Fix mu_buffer and nspin
Flying-dragon-boxing Aug 8, 2024
b92e6c5
Merge branch 'develop' into develop
Flying-dragon-boxing Aug 8, 2024
58a2297
HSE examples
Flying-dragon-boxing Sep 2, 2024
1f97745
Feature: Multi-K exx
Flying-dragon-boxing Sep 3, 2024
f672456
Feature: Multi-K exx
Flying-dragon-boxing Sep 23, 2024
998b19f
Updates with latest
Flying-dragon-boxing Sep 23, 2024
bd474b2
Merge branch 'develop' of https://github.com/deepmodeling/abacus-deve…
Flying-dragon-boxing Oct 9, 2024
c1626f4
Updates with latest
Flying-dragon-boxing Oct 11, 2024
140e361
Remove redundant global vars
Flying-dragon-boxing Oct 18, 2024
8bad499
Merge remote-tracking branch 'upstream/develop' into exx_pw
Flying-dragon-boxing Feb 4, 2025
69beb4c
Update to v3.9.0
Flying-dragon-boxing Feb 18, 2025
3405c7a
Update to v3.9.0, now code works
Flying-dragon-boxing Feb 19, 2025
d4e3bf9
Merge remote-tracking branch 'upstream/develop' into exx_pw
Flying-dragon-boxing Feb 19, 2025
a6aa3c7
Remove Redundant cal_exx_energy in esolver_ks_pw.cpp
Flying-dragon-boxing Feb 18, 2025
d9ed5b9
Some mess
Flying-dragon-boxing Feb 19, 2025
988b2ef
Minor Fixes
Flying-dragon-boxing Feb 19, 2025
1ecbb09
Fix separate loop and screening
Flying-dragon-boxing Feb 20, 2025
323e05c
Add EXX stress
Flying-dragon-boxing Feb 21, 2025
247ab5c
EXX Energy???
Flying-dragon-boxing Feb 24, 2025
eb8e92a
Multi-K is broken???
Flying-dragon-boxing Feb 24, 2025
6de3f9d
Fix: Multi-K and stress
Flying-dragon-boxing Feb 25, 2025
2e742a2
Feature: ACE for single-K
Flying-dragon-boxing Feb 27, 2025
08d92dd
Feature: ACE should work for multi-K, but not for sure
Flying-dragon-boxing Feb 28, 2025
1c6c47e
Feature: ACE works. Next step is ACE energy.
Flying-dragon-boxing Feb 28, 2025
412df28
Merge branch 'develop' into exx_pw
Flying-dragon-boxing Mar 7, 2025
36b7f71
Fix: adapt to the latest instruction for variable `conv_esolver`
Flying-dragon-boxing Mar 7, 2025
155f47a
Reconstruct: move exx_helper to hamilt_pwdft
Flying-dragon-boxing Mar 7, 2025
4ce66ba
Fix: Now EXX PW doesn't depend on LibRI
Flying-dragon-boxing Mar 7, 2025
f8ea0ed
Fix: Add input constraints for EXX PW
Flying-dragon-boxing Mar 7, 2025
a8b7af0
Fix: Remove redundant mpi barrier
Flying-dragon-boxing Mar 7, 2025
8178ff2
Fix: Clean irrelevant files
Flying-dragon-boxing Mar 7, 2025
eaac855
Fix: Clean irrelevant files
Flying-dragon-boxing Mar 7, 2025
5fb70bb
Feature: add ace flag, exit on using gpu
Flying-dragon-boxing Mar 10, 2025
56e4cc5
Refactor: Phase 1 for refactoring exx energy
Flying-dragon-boxing Mar 10, 2025
3d6ab83
Feature: now ace calculates energy
Flying-dragon-boxing Mar 10, 2025
1edd234
Feature: enable exx energy
Flying-dragon-boxing Mar 10, 2025
6b9280c
Merge branch 'develop' into exx_pw
Flying-dragon-boxing Mar 10, 2025
6728fd2
Fix: fix makefile compilation error
Flying-dragon-boxing Mar 10, 2025
1d2a260
Fix: One minor fix for a segmentation fault
Flying-dragon-boxing Mar 11, 2025
6b0a77c
Merge remote-tracking branch 'origin/exx_pw' into exx_pw
Flying-dragon-boxing Mar 11, 2025
0ba28dd
Merge branch 'develop' into exx_pw
Flying-dragon-boxing Mar 11, 2025
e7b606f
Tests: one integrate test for exx pw, only for verifying whether exx …
Flying-dragon-boxing Mar 11, 2025
8c0bb5c
Revert "Tests: one integrate test for exx pw, only for verifying whet…
Flying-dragon-boxing Mar 11, 2025
fd8224f
Merge with upstream
Flying-dragon-boxing Mar 22, 2025
3111b09
Fix: EXX PW ACE open only when separate_loop is on
Flying-dragon-boxing Mar 22, 2025
d1430a0
Merge branch 'develop' into exx_pw
Flying-dragon-boxing Mar 22, 2025
04307bf
Merge branch 'develop' into exx_pw
Flying-dragon-boxing Mar 23, 2025
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Original file line number Diff line number Diff line change
Expand Up @@ -34,7 +34,7 @@ void Exx_Helper<T, Device>::set_psi(psi::Psi<T, Device> *psi_)
if (psi_ == nullptr)
return;
op_exx->set_psi(*psi_);
if (PARAM.inp.exxace)
if (PARAM.inp.exxace && GlobalC::exx_info.info_global.separate_loop)
{
op_exx->construct_ace();
}
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -145,7 +145,7 @@ void OperatorEXXPW<T, Device>::act(const int nbands,
setmem_complex_op()(tmhpsi, 0, nbasis*nbands/npol);
}

if (PARAM.inp.exxace)
if (PARAM.inp.exxace && GlobalC::exx_info.info_global.separate_loop)
{
act_op_ace(nbands, nbasis, npol, tmpsi_in, tmhpsi, ngk_ik, is_first_node);
}
Expand Down Expand Up @@ -722,7 +722,7 @@ void OperatorEXXPW<T, Device>::exx_divergence()
template <typename T, typename Device>
double OperatorEXXPW<T, Device>::cal_exx_energy(psi::Psi<T, Device> *psi_) const
{
if (PARAM.inp.exxace)
if (PARAM.inp.exxace && GlobalC::exx_info.info_global.separate_loop)
{
return cal_exx_energy_ace(psi_);
}
Expand Down
2 changes: 1 addition & 1 deletion source/module_io/read_input_item_other.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -529,7 +529,7 @@ void ReadInput::item_others()
// EXX PW by rhx0820, 2025-03-10
{
Input_Item item("exxace");
item.annotation = "whether to perform ace calculation in exxpw, default is false";
item.annotation = "whether to perform ace calculation in exxpw";
read_sync_bool(input.exxace);
this->add_item(item);
}
Expand Down
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