Documentation for module atom_operators

Calculate the atomic operator matrices

source: atom_operators.F
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public Subroutines/Functions:

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SUBROUTINEatom_basis_projection_overlap(ovlap, basis_a, basis_b)

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Arguments:
REAL(dp),
INTENT(out)
:: ovlap(:,:,0:) ...
INTENT(in)
:: basis_a ...
INTENT(in)
:: basis_b ...

SUBROUTINEatom_int_release(integrals)

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Arguments:
INTENT(inout)
:: integrals ...

SUBROUTINEatom_int_setup(integrals, basis, potential, eri_coulomb, eri_exchange, all_nu)

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Arguments:
INTENT(inout)
:: integrals ...
INTENT(inout)
:: basis ...
INTENT(in),
OPTIONAL
:: potential ...
LOGICAL,
INTENT(in),
OPTIONAL
:: eri_coulomb ...
LOGICAL,
INTENT(in),
OPTIONAL
:: eri_exchange ...
LOGICAL,
INTENT(in),
OPTIONAL
:: all_nu ...

SUBROUTINEatom_ppint_release(integrals)

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Arguments:
INTENT(inout)
:: integrals ...

SUBROUTINEatom_ppint_setup(integrals, basis, potential)

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Arguments:
INTENT(inout)
:: integrals ...
INTENT(inout)
:: basis ...
INTENT(in)
:: potential ...

SUBROUTINEatom_relint_release(integrals)

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Arguments:
INTENT(inout)
:: integrals ...

SUBROUTINEatom_relint_setup(integrals, basis, reltyp, zcore, alpha)

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Arguments:
INTENT(inout)
:: integrals ...
INTENT(inout)
:: basis ...
INTEGER,
INTENT(in)
:: reltyp ...
REAL(dp),
INTENT(in)
:: zcore ...
REAL(dp),
INTENT(in),
OPTIONAL
:: alpha ...