Add calculation of PAW contribution on coulomb interactions, using GPAW's implementation

QijingZheng / VaspBandUnfolding

A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.

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Add calculation of PAW contribution on coulomb interactions, using GPAW's implementation #24

Closed Ionizing closed 1 year ago

Ionizing commented 1 year ago

According to GPAW's implementation, we can obtain the second order coulomb integral correction M_pp and then multiply with the projection to get the total correction of (ij|kl).