pair_potential_util Module Reference

Functions/Subroutines
real(kind=dp) function, public	ener_pot (pot, r, energy_cutoff)
	Evaluates the nonbond potential energy for the implemented FF kinds. More...
real(kind=dp) function, public	ener_zbl (pot, r)
	Evaluates the ZBL scattering potential, very short range Only shell-model for interactions among pairs without repulsive term. More...
subroutine, public	zbl_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. More...

Detailed Description

History

September 2005 - Introduced the Born-Mayer-Huggins-Fumi-Tosi Potential (BMHTF) 2006 - Major rewriting of the routines.. Linear scaling setup of splines

Author

CJM

Function/Subroutine Documentation

ener_pot()

real(kind=dp) function, public pair_potential_util::ener_pot	(	type(pair_potential_single_type), pointer	pot,
		real(kind=dp), intent(in)	r,
		real(kind=dp), intent(in)	energy_cutoff
	)

Evaluates the nonbond potential energy for the implemented FF kinds.

Parameters

pot	...
r	...
energy_cutoff	...

Returns

...

Definition at line 46 of file pair_potential_util.F.

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ener_zbl()

real(kind=dp) function, public pair_potential_util::ener_zbl	(	type(pair_potential_single_type), pointer	pot,
		real(kind=dp), intent(in)	r
	)

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

Parameters

pot	...
r	...

Returns

...

Author

i soliti ignoti

Definition at line 177 of file pair_potential_util.F.

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zbl_matching_polinomial()

subroutine, public pair_potential_util::zbl_matching_polinomial	(	type(pair_potential_single_type), pointer	pot,
		real(kind=dp), intent(in)	rcov1,
		real(kind=dp), intent(in)	rcov2,
		real(kind=dp), intent(in)	z1,
		real(kind=dp), intent(in)	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.

Parameters

pot	...
rcov1	...
rcov2	...
z1	...
z2	...

Author

i soliti ignoti

Definition at line 212 of file pair_potential_util.F.

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