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Wavefunction reading cannot be normally skipped when file not exist and `init_wfc file`
Describe the bug
After #3140 , We can use init_wfc file
and init_chg file
when the file is not exist, ABACUS will skip the reading process and do calculation. But in the 3.7.0 version, the wavefunction part have problem and cannot skip properly:
Read in wave functions files: 8
Can't find the wave function file: WFC_NAO_K1.txt
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NOTICE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Failed to read in wavefunction.
CHECK IN FILE : OUT.ABACUS/warning.log
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NOTICE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TIME STATISTICS
while the charge part maintained.
START CHARGE : file
WARNING: Failed to read charge density from file. Possible reasons:
- not found: The default directory of SPIN1_CHG.cube is OUT.suffix,
or you must set read_file_dir to a specific directory.
- parameter mismatch: check the previous warning.
Use atomic initialization instead.
DONE(13.1617 SEC) : INIT SCF
* * * * * *
<< Start SCF iteration.
Expected behavior
The init_wfc file
function should work like init_chg file
, when the wavefunction file not exist, the init part should skip back to atomic.
To Reproduce
Run with init_wfc file
No response
Environment
ABACUS 3.7.0 Commit: a33935612 (Thu Jun 27 16:40:42 2024 +0800) installed by Intel-toolchain Hardware: intel-8358
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
- [ ] Verify the issue is not a duplicate.
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- [ ] Error message.
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- [ ] Create a unit test or automated test to reproduce the bug (if applicable).
- [ ] Fix the bug.
- [ ] Test the fix.
- [ ] Update documentation (if necessary).
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