Documentation for module taper_types

Definition of the semi empirical parameter types.

source: taper_types.F
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public Types:

taper_type
Taper type

public Subroutines/Functions:

FUNCTION
REAL(dp)
dtaper_eval (taper, rij)
Analytical derivatives for taper function
SUBROUTINE
taper_create (taper, rc, range)
Creates taper type
FUNCTION
REAL(dp)
taper_eval (taper, rij)
Taper functions
SUBROUTINE
taper_release (taper)
Releases taper type

public Types:

TYPE :: taper_type

Taper type


LOGICAL
:: apply_taper ...
REAL(dp)
:: r0 ...
REAL(dp)
:: rscale ...

FUNCTIONdtaper_eval(taper, rij)

Analytical derivatives for taper function

Return Value ::
REAL(dp)
Arguments:
TYPE(taper_type),
POINTER
:: taper ...
REAL(dp),
INTENT(in)
:: rij ...

SUBROUTINEtaper_create(taper, rc, range)

Creates taper type

Arguments:
TYPE(taper_type),
POINTER
:: taper ...
REAL(dp),
INTENT(in)
:: rc ...
REAL(dp),
INTENT(in)
:: range ...

FUNCTIONtaper_eval(taper, rij)

Taper functions

Return Value ::
REAL(dp)
Arguments:
TYPE(taper_type),
POINTER
:: taper ...
REAL(dp),
INTENT(in)
:: rij ...

SUBROUTINEtaper_release(taper)

Releases taper type

Arguments:
TYPE(taper_type),
POINTER
:: taper ...