Documentation for module pair_potential_util

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source: pair_potential_util.F
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public Subroutines/Functions:

FUNCTION
REAL(dp)
ener_pot (pot, r, energy_cutoff)
Evaluates the nonbond potential energy for the implemented FF kinds
FUNCTION
REAL(dp)
ener_zbl (pot, r)
Evaluates the ZBL scattering potential, very short range Only shell-model for interactions among pairs without repulsive term
Determine the polinomial coefficients used to set to zero the zbl potential at the cutoff radius, with continuity in function, first and second derivative Only shell-model for interactions among pairs without repulsive term

FUNCTIONener_pot(pot, r, energy_cutoff)

Evaluates the nonbond potential energy for the implemented FF kinds

Return Value ::
REAL(dp)
Arguments:
POINTER
:: pot ...
REAL(dp),
INTENT(in)
:: r ...
REAL(dp),
INTENT(in)
:: energy_cutoff ...

FUNCTIONener_zbl(pot, r)

Evaluates the ZBL scattering potential, very short range Only shell-model for interactions among pairs without repulsive term

Return Value ::
REAL(dp)
Arguments:
POINTER
:: pot ...
REAL(dp),
INTENT(in)
:: r ...

SUBROUTINEzbl_matching_polinomial(pot, rcov1, rcov2, z1, z2)

Determine the polinomial coefficients used to set to zero the zbl potential at the cutoff radius, with continuity in function, first and second derivative Only shell-model for interactions among pairs without repulsive term

Arguments:
POINTER
:: pot ...
REAL(dp),
INTENT(in)
:: rcov1 ...
REAL(dp),
INTENT(in)
:: rcov2 ...
REAL(dp),
INTENT(in)
:: z1 ...
REAL(dp),
INTENT(in)
:: z2 ...