Fix: Incorrect negative signs in length gague RT-TDDFT#4871
Merged
mohanchen merged 12 commits intodeepmodeling:developfrom Aug 4, 2024
Merged
Fix: Incorrect negative signs in length gague RT-TDDFT#4871mohanchen merged 12 commits intodeepmodeling:developfrom
mohanchen merged 12 commits intodeepmodeling:developfrom
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Need to change the corresponding integrated tests. |
mohanchen
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Aug 4, 2024
mohanchen
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mohanchen
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Linked Issue
Fix #4587. Sorry for the delay in addressing this issue; I have been working on partial charge densities for the past two weeks.
Benchmark
After conducting a brief short-time test, I believe the implementation is now correct.
Velocity gauge dipole
Length gauge dipole (before fix)
Length gauge dipole (after fix)
