qmcpack/nexus/examples/pyscf/02_diamond_hf/scf_template.py

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206 B
Python
Executable File

#! /usr/bin/env python3
from pyscf.pbc import df, scf
$system
gdf = df.FFTDF(cell,kpts)
gdf.auxbasis = 'weigend'
mf = scf.KRHF(cell,kpts).density_fit()
mf.exxdiv = 'ewald'
mf.with_df = gdf
mf.kernel()