Feature: use new format of CSR file for out_mat_hs2 and out_mat_ds, out_mat_t, out_mat_r, out_mat_xc2#6991
Feature: use new format of CSR file for out_mat_hs2 and out_mat_ds, out_mat_t, out_mat_r, out_mat_xc2#6991dyzheng wants to merge 9 commits intodeepmodeling:developfrom
Conversation
mohanchen
added
Features Needed
zhubonan
left a comment
zhubonan
left a comment
There was a problem hiding this comment.
Please move the parameter description update to the read_input_item_oputput.cpp source code file regenerate parameters.yaml and input-main.md. See also: https://abacus.deepmodeling.com/en/latest/CONTRIBUTING.html#how-to-regenerate
docs/parameters.yaml
Outdated
| type: "Boolean \\[Integer\\](optional)" | ||
| description: | | ||
| Whether to print files containing the Hamiltonian matrix and overlap matrix into files in the directory OUT.${suffix}. For more information, please refer to hs_matrix.md. | ||
| Output H(R) and S(R) matrices in CSR format with optional precision. Optional second parameter specifies output precision (default 8). For more information, please refer to hs_matrix.md. |
There was a problem hiding this comment.
This file should be autogenerated instead of being edited by hand. You can regenerate with abacus --generate-parameters-yaml > docs/parameters.yaml, after moving the description into read_input_item_output.cpp file. Then python3 docs/generate_input_main.py docs/parameters.yaml --output docs/advanced/input_files/input-main.md to propagate the changes to the input-main.md. In fact, input-main.md will be regenerated on-the-fly from parameters.yaml. Nevertheless, it is useful to commit the up-to-date documentation in the repository.
dyzheng
force-pushed
the
out_mat_hs2_refactor
branch
from
be54bb1 to
f7cce86
Compare
|
Format of reference files in integration tests should be updated as well. LGTM. |
Enable the previously commented-out H(R) matrix comparison in catch_properties.sh and regenerate all CSR reference files for scf_out_hsr, scf_out_hsr_spin4, and nscf_out_hsr_tr_rr to match the new CSR output format. Add missing hrs1_nao.csr.ref for nscf test. Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
dyzheng
force-pushed
the
out_mat_hs2_refactor
branch
from
f7cce86 to
460ebf6
Compare
The CI build uses C++11 where std::make_unique is not available. Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
4 participants
Reminder
Linked Issue
Fix #...
Unit Tests and/or Case Tests for my changes
What's changed?
Any changes of core modules? (ignore if not applicable)