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Feature: enables NSCF calculation for DeePKS #1746

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merged 3 commits into from
Jan 2, 2023

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ouqi0711
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NSCF calculation for DeePKS is enabled via printing out the projected density matrix in SCF process (pdm.dat) and then reading in during the NSCF step.

@ouqi0711 ouqi0711 merged commit 0c7fc05 into deepmodeling:develop Jan 2, 2023
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2 participants