sap_kind_types Module Reference

General overlap type integrals containers. More...

Data Types
type	alist_type
type	clist_type
type	sap_int_type

Functions/Subroutines
subroutine, public	release_sap_int (sap_int)
	...
subroutine, public	get_alist (sap_int, alist, atom)
	...
subroutine, public	alist_pre_align_blk (blk_in, ldin, blk_out, ldout, ilist, in, jlist, jn)
	...
subroutine, public	alist_post_align_blk (blk_in, ldin, blk_out, ldout, ilist, in, jlist, jn)
	...
subroutine, public	sap_sort (sap_int)
	...
subroutine, public	build_sap_ints (sap_int, sap_ppnl, qs_kind_set, nder, moment_mode, refpoint, particle_set, cell, pseudoatom)
	Calculate overlap and optionally momenta <a|x^n|p> between GTOs and nl. pseudo potential projectors adapted from core_ppnl.F::build_core_ppnl.

Detailed Description

General overlap type integrals containers.

History

• rewrite of PPNL and OCE integrals

Function/Subroutine Documentation

release_sap_int()

subroutine, public sap_kind_types::release_sap_int

(

type(sap_int_type), dimension(:), pointer

sap_int

)

...

Parameters

sap_int

...

Definition at line 85 of file sap_kind_types.F.

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get_alist()

subroutine, public sap_kind_types::get_alist	(	type(sap_int_type), intent(in)	sap_int,
		type(alist_type), intent(out), pointer	alist,
		integer, intent(in)	atom
	)

...

Parameters

sap_int	...
alist	...
atom	...

Definition at line 139 of file sap_kind_types.F.

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alist_pre_align_blk()

subroutine, public sap_kind_types::alist_pre_align_blk	(	real(dp), dimension(ldin, *), intent(in)	blk_in,
		integer, intent(in)	ldin,
		real(dp), dimension(ldout, *), intent(inout)	blk_out,
		integer, intent(in)	ldout,
		integer, dimension(*), intent(in)	ilist,
		integer, intent(in)	in,
		integer, dimension(*), intent(in)	jlist,
		integer, intent(in)	jn
	)

...

Parameters

blk_in	...
ldin	...
blk_out	...
ldout	...
ilist	...
in	...
jlist	...
jn	...

Definition at line 171 of file sap_kind_types.F.

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alist_post_align_blk()

subroutine, public sap_kind_types::alist_post_align_blk	(	real(dp), dimension(ldin, *), intent(in)	blk_in,
		integer, intent(in)	ldin,
		real(dp), dimension(ldout, *), intent(inout)	blk_out,
		integer, intent(in)	ldout,
		integer, dimension(*), intent(in)	ilist,
		integer, intent(in)	in,
		integer, dimension(*), intent(in)	jlist,
		integer, intent(in)	jn
	)

...

Parameters

blk_in	...
ldin	...
blk_out	...
ldout	...
ilist	...
in	...
jlist	...
jn	...

Definition at line 212 of file sap_kind_types.F.

sap_sort()

subroutine, public sap_kind_types::sap_sort

(

type(sap_int_type), dimension(:), pointer

sap_int

)

...

Parameters

sap_int

...

Definition at line 246 of file sap_kind_types.F.

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build_sap_ints()

subroutine, public sap_kind_types::build_sap_ints	(	type(sap_int_type), dimension(:), intent(inout), pointer	sap_int,
		type(neighbor_list_set_p_type), dimension(:), intent(in), pointer	sap_ppnl,
		type(qs_kind_type), dimension(:), intent(in), pointer	qs_kind_set,
		integer, intent(in)	nder,
		logical, intent(in), optional	moment_mode,
		real(kind=dp), dimension(3), intent(in), optional	refpoint,
		type(particle_type), dimension(:), intent(in), optional, pointer	particle_set,
		type(cell_type), intent(in), optional, pointer	cell,
		integer, optional	pseudoatom
	)

Calculate overlap and optionally momenta <a|x^n|p> between GTOs and nl. pseudo potential projectors adapted from core_ppnl.F::build_core_ppnl.

Parameters

sap_int	allocated in parent routine (nkind*nkind)
sap_ppnl	...
qs_kind_set	...
nder	Either number of derivatives or order of moments
moment_mode	if present and true, moments are calculated instead of derivatives
refpoint	optionally the reference point for moment calculation
particle_set	needed if refpoint is present
cell	needed if refpoint is present
pseudoatom	If we want to constrain the calculations to katom == pseudoatom

Definition at line 281 of file sap_kind_types.F.

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