Fix: add EXX erfc parameter handling for pw basis type#7166
Merged
mohanchen merged 7 commits intodeepmodeling:developfrom Apr 5, 2026
Merged
Fix: add EXX erfc parameter handling for pw basis type#7166mohanchen merged 7 commits intodeepmodeling:developfrom
mohanchen merged 7 commits intodeepmodeling:developfrom
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Add runtime check (PARAM.inp.device == "gpu") before calling cudaHostRegister and cudaHostUnregister to avoid failures when CUDA is enabled but running on CPU device (e.g., on clusters with both CPU and GPU nodes but only compiling once).
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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Pull request overview
Fixes HSE exact-exchange (EXX) failures when running with basis_type=pw by ensuring ERFC (screened exchange) parameters are propagated into GlobalC::exx_info.info_global.coulomb_param, and includes a small PW EXX potential buffer handling correction.
Changes:
- Add ERFC (
exx_erfc_alpha/exx_erfc_omega)coulomb_paraminitialization forbasis_type=pwandbasis_type=lcao_in_pw. - In PW EXX potential routines, only pin host memory when
device=gpuand fix array deallocation (delete[]).
Reviewed changes
Copilot reviewed 2 out of 2 changed files in this pull request and generated 2 comments.
| File | Description |
|---|---|
source/source_pw/module_pwdft/op_pw_exx_pot.cpp |
Guards CUDA host-memory pinning by device=gpu and corrects deallocation for pot_cpu. |
source/source_io/module_parameter/input_conv.cpp |
Extends ERFC Coulomb parameter conversion to PW / LCAO-in-PW basis types. |
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mohanchen
added
EXX and lr-TDDFT
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Summary
Fix the issue where HSE EXX calculation is broken by #7019 with "trtri: failed to invert matrix" error when using basis_type = pw.
Problem
When using HSE functional with basis_type = pw, the exx_erfc_alpha parameter is not being properly set in coulomb_param, causing:
Root Cause
In input_conv.cpp, the handling for exx_erfc_alpha was only implemented for basis_type == "lcao", missing the pw and lcao_in_pw cases.
HSE CI/CD is also required.