Interface to ACE C wrapper. More...

Functions/Subroutines
subroutine, public	ace_model_compute (natomc, nghostc, neic, neiatc, originc, nlistc, attypec, atposc, forcec, virialc, energyc, model)
	...
subroutine, public	ace_model_initialize (ntypec, symbolc, fname, rcutc, model)
	...
subroutine, public	ace_model_release (model)
	Releases an ACE model and all its ressources.

Detailed Description

Interface to ACE C wrapper.

Function/Subroutine Documentation

subroutine, public ace_wrapper::ace_model_compute	(	integer	natomc,
		integer	nghostc,
		integer	neic,
		integer, dimension(0:natomc), intent(in)	neiatc,
		integer, dimension(1:nghostc), intent(in)	originc,
		integer, dimension(1:neic), intent(in)	nlistc,
		integer, dimension(1:natomc + nghostc), intent(in)	attypec,
		real(kind=8), dimension(1:3*(natomc + nghostc)), intent(in)	atposc,
		real(kind=8), dimension(1:3*natomc), intent(inout)	forcec,
		real(kind=8), dimension(1:6), intent(inout)	virialc,
		real(kind=8), dimension(1:natomc), intent(inout)	energyc,
		type(ace_model_type), intent(in)	model )

...

Parameters

Definition at line 113 of file ace_wrapper.F.

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subroutine, public ace_wrapper::ace_model_initialize	(	integer, intent(in)	ntypec,
		character(kind=c_char, len=2), dimension(1:ntypec), intent(in)	symbolc,
		character(kind=c_char, len=*), intent(in)	fname,
		real(kind=8), dimension(1:ntypec, 1:ntypec), intent(out)	rcutc,
		type(ace_model_type), intent(out)	model )

...

Parameters

Definition at line 157 of file ace_wrapper.F.

subroutine, public ace_wrapper::ace_model_release ( type(ace_model_type), intent(inout) model )

Releases an ACE model and all its ressources.

Parameters

model Pointer to the ACE model.

Definition at line 197 of file ace_wrapper.F.

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