Documentation for module qs_o3c_types

3-center overlap type integrals containers

source: qs_o3c_types.F
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public Types:

o3c_iterator_type
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o3c_vec_type
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o3c_container_type
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public Subroutines/Functions:

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SUBROUTINE
get_o3c_vec (o3c_vec, i, vec, n)
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FUNCTION
INTEGER
o3c_iterate (o3c_iterator, mepos)
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public Types:

TYPE :: o3c_container_type

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LOGICAL
:: ijsymmetric ...
INTEGER
:: nijpairs ...
INTEGER
:: nspin ...
DIMENSION(:), POINTER :: ijpair ...
DIMENSION(:), POINTER :: basis_set_list_a ...
DIMENSION(:), POINTER :: basis_set_list_b ...
DIMENSION(:), POINTER :: basis_set_list_c ...
DIMENSION(:), POINTER :: sab_nl ...
DIMENSION(:), POINTER :: sac_nl ...

TYPE :: o3c_iterator_type

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POINTER :: o3c ...
INTEGER
:: ijp_last ...
INTEGER
:: k_last ...
INTEGER,
DIMENSION(:), POINTER :: ijp_thread ...
INTEGER,
DIMENSION(:), POINTER :: k_thread ...

TYPE :: o3c_vec_type

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INTEGER
:: n ...
REAL(dp),
DIMENSION(:), POINTER :: v ...

SUBROUTINEget_o3c_container(o3c, ijsymmetric, nspin, nijpairs, ijpair, basis_set_list_a, basis_set_list_b, basis_set_list_c, sab_nl, sac_nl)

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Arguments:
:: o3c ...
LOGICAL,
OPTIONAL
:: ijsymmetric ...
INTEGER,
OPTIONAL
:: nspin ...
INTEGER,
OPTIONAL
:: nijpairs ...
OPTIONAL, POINTER
:: ijpair(:) ...
OPTIONAL, POINTER
:: basis_set_list_a(:) ...
OPTIONAL, POINTER
:: basis_set_list_b(:) ...
OPTIONAL, POINTER
:: basis_set_list_c(:) ...
OPTIONAL, POINTER
:: sab_nl(:) ...
OPTIONAL, POINTER
:: sac_nl(:) ...

SUBROUTINEget_o3c_iterator_info(o3c_iterator, mepos, iatom, jatom, katom, ikind, jkind, kkind, rij, rik, cellj, cellk, integral, tvec, force_i, force_j, force_k)

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Arguments:
:: o3c_iterator ...
INTEGER,
OPTIONAL
:: mepos ...
INTEGER,
OPTIONAL
:: iatom ...
INTEGER,
OPTIONAL
:: jatom ...
INTEGER,
OPTIONAL
:: katom ...
INTEGER,
OPTIONAL
:: ikind ...
INTEGER,
OPTIONAL
:: jkind ...
INTEGER,
OPTIONAL
:: kkind ...
REAL(dp),
OPTIONAL
:: rij(3) ...
REAL(dp),
OPTIONAL
:: rik(3) ...
INTEGER,
OPTIONAL
:: cellj(3) ...
INTEGER,
OPTIONAL
:: cellk(3) ...
REAL(dp),
OPTIONAL, POINTER
:: integral(:,:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: tvec(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: force_i(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: force_j(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: force_k(:,:) ...

SUBROUTINEget_o3c_vec(o3c_vec, i, vec, n)

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Arguments:
:: o3c_vec(:) ...
INTEGER,
INTENT(in)
:: i ...
REAL(dp),
OPTIONAL, POINTER
:: vec(:) ...
INTEGER,
OPTIONAL
:: n ...

SUBROUTINEinit_o3c_container(o3c, nspin, basis_set_list_a, basis_set_list_b, basis_set_list_c, sab_nl, sac_nl)

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Arguments:
:: o3c ...
INTEGER,
INTENT(in)
:: nspin ...
POINTER
:: basis_set_list_a(:) ...
POINTER
:: basis_set_list_b(:) ...
POINTER
:: basis_set_list_c(:) ...
POINTER
:: sab_nl(:) ...
POINTER
:: sac_nl(:) ...

FUNCTIONo3c_iterate(o3c_iterator, mepos)

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Return Value ::
INTEGER
Arguments:
:: o3c_iterator ...
INTEGER,
OPTIONAL
:: mepos ...

SUBROUTINEo3c_iterator_create(o3c, o3c_iterator, nthread)

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Arguments:
POINTER
:: o3c ...
:: o3c_iterator ...
INTEGER,
OPTIONAL
:: nthread ...

SUBROUTINEo3c_iterator_release(o3c_iterator)

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Arguments:
:: o3c_iterator ...

SUBROUTINEo3c_vec_create(o3c_vec, nsize)

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Arguments:
:: o3c_vec(:) ...
INTEGER,
INTENT(in)
:: nsize(:) ...

SUBROUTINEo3c_vec_release(o3c_vec)

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Arguments:
:: o3c_vec(:) ...

SUBROUTINErelease_o3c_container(o3c_container)

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Arguments:
:: o3c_container ...

SUBROUTINEset_o3c_container(o3c_iterator, mepos, integral, tvec, force_i, force_j, force_k)

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Arguments:
:: o3c_iterator ...
INTEGER,
OPTIONAL
:: mepos ...
REAL(dp),
OPTIONAL, POINTER
:: integral(:,:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: tvec(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: force_i(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: force_j(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: force_k(:,:) ...

private Parameters/Types:

private Types:

TYPE :: o3c_int_type

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INTEGER
:: katom ...
INTEGER
:: kkind ...
INTEGER
:: ni ...
INTEGER
:: nj ...
INTEGER
:: nk ...
REAL(dp),
DIMENSION(3) :: rik ...
INTEGER,
DIMENSION(3) :: cellk ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: integral ...
REAL(dp),
DIMENSION(:,:), POINTER :: tvec ...
REAL(dp),
DIMENSION(:,:), POINTER :: force_i ...
REAL(dp),
DIMENSION(:,:), POINTER :: force_j ...
REAL(dp),
DIMENSION(:,:), POINTER :: force_k ...

TYPE :: o3c_pair_type

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INTEGER
:: iatom ...
INTEGER
:: ikind ...
INTEGER
:: jatom ...
INTEGER
:: jkind ...
REAL(dp),
DIMENSION(3) :: rij ...
INTEGER,
DIMENSION(3) :: cellj ...
INTEGER
:: nklist ...
DIMENSION(:), POINTER :: ijk ...