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include r^2 coefficient in charge density obatined from ONCVPSP #337

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include r^2 coefficient in charge density obatined from ONCVPSP #337

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3d5ca7c
Added ionmov=22 to the list of valid ionmov values
jingslaw Oct 4, 2024
d74d882
Merge branch 'abinit:develop' into develop
jingslaw May 22, 2025
e2874f9
include r^2 coefficient in charge density
jingslaw May 22, 2025
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7 changes: 4 additions & 3 deletions abipy/ppcodes/oncv_parser.py
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Original file line number Diff line number Diff line change
Expand Up @@ -516,10 +516,11 @@ def densities(self) -> dict[str, RadialFunction]:
# !r 0.0100642 4.7238866 53.4149287 0.0000000
rho_data = self._grep("!r").data

# Note: all charges in ONCVPSP outputs do not include r^2 coefficients.
return dict(
rhoV=RadialFunction("Valence charge", rho_data[:, 0], rho_data[:, 1]),
rhoC=RadialFunction("Core charge", rho_data[:, 0], rho_data[:, 2]),
rhoM=RadialFunction("Model charge", rho_data[:, 0], rho_data[:, 3])
rhoV=RadialFunction("Valence charge", rho_data[:, 0], rho_data[:, 1]*rho_data[:, 0]**2),
rhoC=RadialFunction("Core charge", rho_data[:, 0], rho_data[:, 2]*rho_data[:, 0]**2),
rhoM=RadialFunction("Model charge", rho_data[:, 0], rho_data[:, 3]*rho_data[:, 0]**2)
)

@cached_property
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