Documentation for module atom_kind_orbitals

calculate the orbitals for a given atomic kind type

source: atom_kind_orbitals.F
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public Subroutines/Functions:

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SUBROUTINEcalculate_atomic_density(density, atomic_kind, qs_kind, ngto, iunit, allelectron, confine)

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Arguments:
REAL(dp),
INTENT(inout)
:: density(:,:) ...
POINTER
:: atomic_kind ...
POINTER
:: qs_kind ...
INTEGER,
INTENT(in)
:: ngto ...
INTEGER,
INTENT(in),
OPTIONAL
:: iunit ...
LOGICAL,
INTENT(in),
OPTIONAL
:: allelectron ...
LOGICAL,
INTENT(in),
OPTIONAL
:: confine ...

SUBROUTINEcalculate_atomic_orbitals(atomic_kind, qs_kind, iunit, pmat, fmat, confine, xc_section)

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Arguments:
INTENT(in)
:: atomic_kind ...
INTENT(in)
:: qs_kind ...
INTEGER,
INTENT(in),
OPTIONAL
:: iunit ...
REAL(dp),
OPTIONAL, POINTER
:: pmat(:,:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: fmat(:,:,:) ...
LOGICAL,
INTENT(in),
OPTIONAL
:: confine ...
OPTIONAL, POINTER
:: xc_section ...

SUBROUTINEcalculate_atomic_relkin(atomic_kind, qs_kind, rel_control, rtmat)

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Arguments:
INTENT(in)
:: atomic_kind ...
INTENT(in)
:: qs_kind ...
POINTER
:: rel_control ...
REAL(dp),
POINTER
:: rtmat(:,:) ...