Fix cal_edm_tddft #5396
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Fix cal_edm_tddft #5396
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Yes, at least part of the reason. Without fixing cal_edm_tddft, the ionic dynamics of periodic systems is certainly incorrect. I'll link issue #5333 in this PR. Please test issue #5333 again with this PR to see if the problem is resolved. @AsTonyshment |
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Thanks a lot. This really has confused me for a long time. |
mohanchen
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Nov 4, 2024
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Excellent job. |
Fisherd99
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Mar 31, 2025
* Add files via upload * Update cal_edm_tddft.cpp * Update result.ref * Fix wrong parameters in integrate test * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref
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The force calculations in rt-TDDFT for periodic systems are incorrect and inconsistent with the results of AIMD. This problem was first discovered by @dyzheng in PR #4879 .This issue is caused by the incorrect implementation of the cal_edm_tddft function, which does not update the HS matrix for each k-point and does not use the correct matrix indices. For ground state calculations, rt-TDDFT should yield results that are expected to be consistent with AIMD. Below is a display of the results before and after this fix.
AIMD:
rt-TDDFT(before fix):
The forces in this case is completely unreasonable.
rt-tddft(after fix):
There is still a very small numerical error, but the results are good enough to demonstrate that the fix is correct.
Linked Issue
Fix #5333