Documentation for module semi_empirical_par_utils

Utilities to post-process semi-empirical parameters

source: semi_empirical_par_utils.F
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Generic procedures:

amn_l
amn_l1
amn_l2

public Subroutines/Functions:

SUBROUTINE
calpar (z, sep)
Calculates missing parameters
Converts parameter units to internal
FUNCTION
INTEGER
get_se_basis (sep, l)
Gives back the number of basis function for each l
SUBROUTINE
setup_1c_2el_int (sep)
Fills the 1 center 2 electron integrals for the construction of the one-electron fock matrix
Gives back the number of valence electrons for element z and also the number of atomic orbitals for that specific element

Generic procedure amn_l

Computes the A^{\mu \nu}_l values for the evaluation of the two-center two-electron integrals. The term is the one reported in Eq.(7) of TCA

POINTER
:: sep × ×
REAL(dp),
INTENT(out)
:: amn(6) ×
REAL(dp),
INTENT(out)
:: amn(6,0:2) ×

SUBROUTINEcalpar(z, sep)

Calculates missing parameters

Arguments:
INTEGER
:: z ...
POINTER
:: sep ...

SUBROUTINEconvert_param_to_cp2k(sep)

Converts parameter units to internal

Arguments:
POINTER
:: sep ...

FUNCTIONget_se_basis(sep, l)

Gives back the number of basis function for each l

Return Value ::
INTEGER
Arguments:
POINTER
:: sep ...
INTEGER,
INTENT(in)
:: l ...

SUBROUTINEsetup_1c_2el_int(sep)

Fills the 1 center 2 electron integrals for the construction of the one-electron fock matrix

Arguments:
POINTER
:: sep ...

SUBROUTINEvalence_electrons(sep, extended_basis_set)

Gives back the number of valence electrons for element z and also the number of atomic orbitals for that specific element

Arguments:
POINTER
:: sep ...
LOGICAL,
INTENT(in)
:: extended_basis_set ...

SUBROUTINEamn_l1(sep, amn)

Computes the A^{\mu \nu}_l values for the evaluation of the two-center two-electron integrals. The term is the one reported in Eq.(7) of TCA

Arguments:
POINTER
:: sep ...
REAL(dp),
INTENT(out)
:: amn(6) ...

SUBROUTINEamn_l2(sep, amn)

Computes the A^{\mu \nu}_l values for the evaluation of the two-center two-electron integrals. The term is the one reported in Eq.(7) of TCA

Arguments:
POINTER
:: sep ...
REAL(dp),
INTENT(out)
:: amn(6,0:2) ...