Documentation for module semi_empirical_utils

Working with the semi empirical parameter types.

source: semi_empirical_utils.F
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public Subroutines/Functions:

Finalizes the semi-empirical taper for a chunk calculation
FUNCTION
INTEGER
get_se_type (se_method)
Gives back the unique semi_empirical METHOD type
Initializes the semi-empirical taper for a chunk calculation
Initialize semi_empirical type
Reset cutoffs trying to be somehow a bit smarter
Initialize parameter for a semi_empirival type

SUBROUTINEfinalize_se_taper(se_taper)

Finalizes the semi-empirical taper for a chunk calculation

Arguments:
POINTER
:: se_taper ...

FUNCTIONget_se_type(se_method)

Gives back the unique semi_empirical METHOD type

Return Value ::
INTEGER
Arguments:
INTEGER,
INTENT(in)
:: se_method ...

SUBROUTINEinitialize_se_taper(se_taper, coulomb, exchange, lr_corr)

Initializes the semi-empirical taper for a chunk calculation

Arguments:
POINTER
:: se_taper ...
LOGICAL,
INTENT(in),
OPTIONAL
:: coulomb ...
LOGICAL,
INTENT(in),
OPTIONAL
:: exchange ...
LOGICAL,
INTENT(in),
OPTIONAL
:: lr_corr ...

SUBROUTINEinit_se_param(sep, orb_basis_set, ngauss)

Initialize semi_empirical type

Arguments:
POINTER
:: sep ...
POINTER
:: orb_basis_set ...
INTEGER,
INTENT(in)
:: ngauss ...

SUBROUTINEse_cutoff_compatible(se_control, se_section, cell, output_unit)

Reset cutoffs trying to be somehow a bit smarter

Arguments:
POINTER
:: se_control ...
POINTER
:: se_section ...
TYPE(cell_type),
POINTER
:: cell ...
INTEGER,
INTENT(in)
:: output_unit ...

SUBROUTINEse_param_set_default(sep, z, method)

Initialize parameter for a semi_empirival type

Arguments:
POINTER
:: sep ...
INTEGER,
INTENT(in)
:: z ...
INTEGER,
INTENT(in)
:: method ...