Feature: Charge/Wavefunction Extrapolation with External Interfaces #5290
QuantumMisaka
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@QuantumMisaka , May I ask your further plan for this issue? |
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Background
#3264 is a start for external interfaces to use electronic structure information from ABACUS to do next ionic step, but only read-in the charge and wavefunction file for initialization of next ionic step is not enough, extrapolation for wavefunction & charge is needed when using external interface like ASE to do optimization, NEB or other jobs.
ABACUS have charge/wavefunction extrapolation now, the only thing is to use it.
Describe the solution you'd like
Modification of wavefunction and charge file read-in part and charge initialization part, which allows ABACUS to do extrapolation with read-in charge and wavefunction file from last ionic step and read-in STRU for next ionic step.
Task list only for developers
Notice Possible Changes of Behavior (Reminder only for developers)
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Notice any changes of core modules (Reminder only for developers)
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Notice Possible Changes of Core Modules (Reminder only for developers)
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Additional Context
I'd like to make it my first contribution for ABACUS source code with some help.
Task list for Issue attackers (only for developers)
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