Fix: Fixed a bug in RT-TDDFT where the electric field was not applied starting from the restart step #5877
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…m the restart step
mohanchen
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Refactor
mohanchen
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Jan 23, 2025
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Fisherd99
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Mar 31, 2025
…m the restart step (deepmodeling#5877)
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Linked Issue
Fix #4833, fix #4736.
What's changed?
Now, for RT-TDDFT with an external electric field, the restart process no longer requires modifying the electric field parameters. The program automatically reads the step at which the calculation was interrupted and applies the electric field starting from the restart MD step.
Below is a benchmark: a Heaviside step electric field is applied, which turns off at the 12th MD step. The blue line represents the complete 20-step simulation, the orange line represents the simulation interrupted at the 10th step, and the green line represents the simulation restarted from the 10th step. Their energy curves perfectly overlap, and no changes were made to the electric field parameters in the INPUT file.
