Update the output and readin of electronic wave functions in plane wave basis set #6223
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
kluophysics
pushed a commit
to kluophysics/abacus-develop
that referenced
this pull request
May 25, 2025
…ve basis set (deepmodeling#6223) * update the readin wave function information * remove the extra write_wfc_pw in esolver_ks_pw * let GPU OW test passes * update the output formats of pw wave functions * update pw readin wf, found 2 places that read in wave functions, need to be refactored in near future * update 055 example * update doc * update input files and fix compilation error * update input-main.md * update 090 example * update 090 example * update some tests in 01 * update CASES * update file names in 08_EXX example * I found read_wfc_lcao code and the corresponding tests are useless * update test.yml * update read_wf2rho_pw function and tests * rewrite the input variables for write_wfc_pw * update read_wfc_pw * remove ofs_running info * fix read_wf2rho_pw_test.cpp * fix bug * update read_input_ptest.cpp test * add back wfs1k1_pw.dat * update 055_PW_OW result.ref
kluophysics
pushed a commit
to kluophysics/abacus-develop
that referenced
this pull request
May 25, 2025
…ve basis set (deepmodeling#6223) * update the readin wave function information * remove the extra write_wfc_pw in esolver_ks_pw * let GPU OW test passes * update the output formats of pw wave functions * update pw readin wf, found 2 places that read in wave functions, need to be refactored in near future * update 055 example * update doc * update input files and fix compilation error * update input-main.md * update 090 example * update 090 example * update some tests in 01 * update CASES * update file names in 08_EXX example * I found read_wfc_lcao code and the corresponding tests are useless * update test.yml * update read_wf2rho_pw function and tests * rewrite the input variables for write_wfc_pw * update read_wfc_pw * remove ofs_running info * fix read_wf2rho_pw_test.cpp * fix bug * update read_input_ptest.cpp test * add back wfs1k1_pw.dat * update 055_PW_OW result.ref
kluophysics
pushed a commit
to kluophysics/abacus-develop
that referenced
this pull request
May 25, 2025
…ve basis set (deepmodeling#6223) * update the readin wave function information * remove the extra write_wfc_pw in esolver_ks_pw * let GPU OW test passes * update the output formats of pw wave functions * update pw readin wf, found 2 places that read in wave functions, need to be refactored in near future * update 055 example * update doc * update input files and fix compilation error * update input-main.md * update 090 example * update 090 example * update some tests in 01 * update CASES * update file names in 08_EXX example * I found read_wfc_lcao code and the corresponding tests are useless * update test.yml * update read_wf2rho_pw function and tests * rewrite the input variables for write_wfc_pw * update read_wfc_pw * remove ofs_running info * fix read_wf2rho_pw_test.cpp * fix bug * update read_input_ptest.cpp test * add back wfs1k1_pw.dat * update 055_PW_OW result.ref
kluophysics
pushed a commit
to kluophysics/abacus-develop
that referenced
this pull request
May 25, 2025
…ve basis set (deepmodeling#6223) * update the readin wave function information * remove the extra write_wfc_pw in esolver_ks_pw * let GPU OW test passes * update the output formats of pw wave functions * update pw readin wf, found 2 places that read in wave functions, need to be refactored in near future * update 055 example * update doc * update input files and fix compilation error * update input-main.md * update 090 example * update 090 example * update some tests in 01 * update CASES * update file names in 08_EXX example * I found read_wfc_lcao code and the corresponding tests are useless * update test.yml * update read_wf2rho_pw function and tests * rewrite the input variables for write_wfc_pw * update read_wfc_pw * remove ofs_running info * fix read_wf2rho_pw_test.cpp * fix bug * update read_input_ptest.cpp test * add back wfs1k1_pw.dat * update 055_PW_OW result.ref
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Update the output and readin of electronic wave functions in plane wave basis set