qs_o3c_types Module Reference

3-center overlap type integrals containers More...

Functions/Subroutines
subroutine, public	init_o3c_container (o3c, nspin, basis_set_list_a, basis_set_list_b, basis_set_list_c, sab_nl, sac_nl, only_bc_same_center)
	... More...
subroutine, public	release_o3c_container (o3c_container)
	... More...
subroutine, public	get_o3c_container (o3c, ijsymmetric, nspin, nijpairs, ijpair, basis_set_list_a, basis_set_list_b, basis_set_list_c, sab_nl, sac_nl)
	... More...
subroutine, public	o3c_iterator_create (o3c, o3c_iterator, nthread)
	... More...
subroutine, public	o3c_iterator_release (o3c_iterator)
	... More...
subroutine, public	get_o3c_iterator_info (o3c_iterator, mepos, iatom, jatom, katom, ikind, jkind, kkind, rij, rik, cellj, cellk, integral, tvec, force_i, force_j, force_k)
	... More...
integer function, public	o3c_iterate (o3c_iterator, mepos)
	... More...
subroutine, public	set_o3c_container (o3c_iterator, mepos, integral, tvec, force_i, force_j, force_k)
	... More...
subroutine, public	o3c_vec_create (o3c_vec, nsize)
	... More...
subroutine, public	o3c_vec_release (o3c_vec)
	... More...
subroutine, public	get_o3c_vec (o3c_vec, i, vec, n)
	... More...

Detailed Description

3-center overlap type integrals containers

History

• Added options to only keep (abc) triplet if b and c share the same center (2019 A.Bussy)

Function/Subroutine Documentation

init_o3c_container()

subroutine, public qs_o3c_types::init_o3c_container	(	type(o3c_container_type)	o3c,
		integer, intent(in)	nspin,
		type(gto_basis_set_p_type), dimension(:), pointer	basis_set_list_a,
		type(gto_basis_set_p_type), dimension(:), pointer	basis_set_list_b,
		type(gto_basis_set_p_type), dimension(:), pointer	basis_set_list_c,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		type(neighbor_list_set_p_type), dimension(:), pointer	sac_nl,
		logical, intent(in), optional	only_bc_same_center
	)

...

Parameters

o3c	...
nspin	...
basis_set_list_a	...
basis_set_list_b	...
basis_set_list_c	...
sab_nl	...
sac_nl	...
only_bc_same_center	only consider a,b,c atoms if b and c share the same center

History: only_bc_same_cetner added by A.Bussy for XAS_TDP (04.2019)

Definition at line 115 of file qs_o3c_types.F.

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release_o3c_container()

subroutine, public qs_o3c_types::release_o3c_container

(

type(o3c_container_type)

o3c_container

)

...

Parameters

o3c_container

...

Definition at line 224 of file qs_o3c_types.F.

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get_o3c_container()

subroutine, public qs_o3c_types::get_o3c_container	(	type(o3c_container_type)	o3c,
		logical, optional	ijsymmetric,
		integer, optional	nspin,
		integer, optional	nijpairs,
		type(o3c_pair_type), dimension(:), optional, pointer	ijpair,
		type(gto_basis_set_p_type), dimension(:), optional, pointer	basis_set_list_a,
		type(gto_basis_set_p_type), dimension(:), optional, pointer	basis_set_list_b,
		type(gto_basis_set_p_type), dimension(:), optional, pointer	basis_set_list_c,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_nl,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sac_nl
	)

...

Parameters

o3c	...
ijsymmetric	...
nspin	...
nijpairs	...
ijpair	...
basis_set_list_a	...
basis_set_list_b	...
basis_set_list_c	...
sab_nl	...
sac_nl	...

Definition at line 322 of file qs_o3c_types.F.

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o3c_iterator_create()

subroutine, public qs_o3c_types::o3c_iterator_create	(	type(o3c_container_type), pointer	o3c,
		type(o3c_iterator_type)	o3c_iterator,
		integer, optional	nthread
	)

...

Parameters

o3c	...
o3c_iterator	...
nthread	...

Definition at line 356 of file qs_o3c_types.F.

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o3c_iterator_release()

subroutine, public qs_o3c_types::o3c_iterator_release

(

type(o3c_iterator_type)

o3c_iterator

)

...

Parameters

o3c_iterator

...

Definition at line 383 of file qs_o3c_types.F.

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get_o3c_iterator_info()

subroutine, public qs_o3c_types::get_o3c_iterator_info	(	type(o3c_iterator_type)	o3c_iterator,
		integer, optional	mepos,
		integer, optional	iatom,
		integer, optional	jatom,
		integer, optional	katom,
		integer, optional	ikind,
		integer, optional	jkind,
		integer, optional	kkind,
		real(kind=dp), dimension(3), optional	rij,
		real(kind=dp), dimension(3), optional	rik,
		integer, dimension(3), optional	cellj,
		integer, dimension(3), optional	cellk,
		real(kind=dp), dimension(:, :, :), optional, pointer	integral,
		real(kind=dp), dimension(:, :), optional, pointer	tvec,
		real(kind=dp), dimension(:, :), optional, pointer	force_i,
		real(kind=dp), dimension(:, :), optional, pointer	force_j,
		real(kind=dp), dimension(:, :), optional, pointer	force_k
	)

...

Parameters

o3c_iterator	...
mepos	...
iatom	...
jatom	...
katom	...
ikind	...
jkind	...
kkind	...
rij	...
rik	...
cellj	...
cellk	...
integral	...
tvec	...
force_i	...
force_j	...
force_k	...

Definition at line 414 of file qs_o3c_types.F.

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o3c_iterate()

integer function, public qs_o3c_types::o3c_iterate	(	type(o3c_iterator_type)	o3c_iterator,
		integer, optional	mepos
	)

...

Parameters

o3c_iterator	...
mepos	...

Returns

...

Definition at line 472 of file qs_o3c_types.F.

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set_o3c_container()

subroutine, public qs_o3c_types::set_o3c_container	(	type(o3c_iterator_type)	o3c_iterator,
		integer, optional	mepos,
		real(kind=dp), dimension(:, :, :), optional, pointer	integral,
		real(kind=dp), dimension(:, :), optional, pointer	tvec,
		real(kind=dp), dimension(:, :), optional, pointer	force_i,
		real(kind=dp), dimension(:, :), optional, pointer	force_j,
		real(kind=dp), dimension(:, :), optional, pointer	force_k
	)

...

Parameters

o3c_iterator	...
mepos	...
integral	...
tvec	...
force_i	...
force_j	...
force_k	...

Definition at line 553 of file qs_o3c_types.F.

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o3c_vec_create()

subroutine, public qs_o3c_types::o3c_vec_create	(	type(o3c_vec_type), dimension(:)	o3c_vec,
		integer, dimension(:), intent(in)	nsize
	)

...

Parameters

o3c_vec	...
nsize	...

Definition at line 591 of file qs_o3c_types.F.

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o3c_vec_release()

subroutine, public qs_o3c_types::o3c_vec_release

(

type(o3c_vec_type), dimension(:)

o3c_vec

)

...

Parameters

o3c_vec

...

Definition at line 613 of file qs_o3c_types.F.

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get_o3c_vec()

subroutine, public qs_o3c_types::get_o3c_vec	(	type(o3c_vec_type), dimension(:)	o3c_vec,
		integer, intent(in)	i,
		real(kind=dp), dimension(:), optional, pointer	vec,
		integer, optional	n
	)

...

Parameters

o3c_vec	...
i	...
vec	...
n	...

Definition at line 633 of file qs_o3c_types.F.

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