Documentation for module hartree_local_methods

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source: hartree_local_methods.F
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public Subroutines/Functions:

Calculates Hartree potential for hard and soft densities (including nuclear charge and compensation charges) using numerical integration
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Calculates one center GAPW Hartree energies and matrix elements Hartree potentials are input Takes possible background charge into account Special case for densities without core charge

SUBROUTINEcalculate_vh_1center(vrad_h, vrad_s, rrad_h, rrad_s, rrad_0, rrad_z, grid_atom)

Calculates Hartree potential for hard and soft densities (including nuclear charge and compensation charges) using numerical integration

Arguments:
REAL(dp),
INTENT(inout)
:: vrad_h(:,:) ...
REAL(dp),
INTENT(inout)
:: vrad_s(:,:) ...
INTENT(in)
:: rrad_h(:) ...
INTENT(in)
:: rrad_s(:) ...
REAL(dp),
INTENT(in)
:: rrad_0(:,:) ...
REAL(dp),
INTENT(in)
:: rrad_z(:) ...
POINTER
:: grid_atom ...

SUBROUTINEinit_coulomb_local(hartree_local, natom)

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Arguments:
POINTER
:: hartree_local ...
INTEGER,
INTENT(in)
:: natom ...

SUBROUTINEvh_1c_gg_integrals(qs_env, energy_hartree_1c, tddft, do_triplet, p_env)

Calculates one center GAPW Hartree energies and matrix elements Hartree potentials are input Takes possible background charge into account Special case for densities without core charge

Arguments:
POINTER
:: qs_env ...
REAL(dp),
INTENT(out)
:: energy_hartree_1c ...
LOGICAL,
INTENT(in),
OPTIONAL
:: tddft ...
LOGICAL,
INTENT(in),
OPTIONAL
:: do_triplet ...
OPTIONAL, POINTER
:: p_env ...