PAOFLOW.basis_gen.cli#
CLI entry point: paoflow-genbasis-ps.
Generate per-element BASIS_PS/<elem>/<shell>.dat files by solving
the pseudo-atom radial Schrödinger equation in a confining box for a
given UPF (norm-conserving, ultrasoft, or PAW) or every UPF in a
directory. For ultrasoft/PAW pseudos the generalized eigenproblem
H u = eps S u is solved with the augmentation overlap operator
S = I + sum_ij q_ij |beta_i><beta_j| built from PP_AUGMENTATION.
Output files are consumed by PAOFLOW.projections(configuration='standard'
or 'extended', basispath=<out_dir>/) and respect the j-resolved naming
convention picked up by build_aewfc_basis.
Functions#
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