Documentation for module ai_overlap_aabb

Calculation of the overlap integrals over Cartesian Gaussian-type functions.

source: ai_overlap_aabb.F
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public Subroutines/Functions:

Purpose: Calculation of the two-center overlap integrals [aa|bb] over Cartesian Gaussian-type functions.

SUBROUTINEoverlap_aabb(la_max_set1, la_min_set1, npgfa1, rpgfa1, zeta1, la_max_set2, la_min_set2, npgfa2, rpgfa2, zeta2, lb_max_set1, lb_min_set1, npgfb1, rpgfb1, zetb1, lb_max_set2, lb_min_set2, npgfb2, rpgfb2, zetb2, asets_equal, bsets_equal, rab, dab, saabb, s, lds)

Purpose: Calculation of the two-center overlap integrals [aa|bb] over Cartesian Gaussian-type functions.

Arguments:
INTEGER,
INTENT(in)
:: la_max_set1 ...
INTEGER,
INTENT(in)
:: la_min_set1 ...
INTEGER,
INTENT(in)
:: npgfa1 ...
REAL(dp),
INTENT(in)
:: rpgfa1(:) ...
REAL(dp),
INTENT(in)
:: zeta1(:) ...
INTEGER,
INTENT(in)
:: la_max_set2 ...
INTEGER,
INTENT(in)
:: la_min_set2 ...
INTEGER,
INTENT(in)
:: npgfa2 ...
REAL(dp),
INTENT(in)
:: rpgfa2(:) ...
REAL(dp),
INTENT(in)
:: zeta2(:) ...
INTEGER,
INTENT(in)
:: lb_max_set1 ...
INTEGER,
INTENT(in)
:: lb_min_set1 ...
INTEGER,
INTENT(in)
:: npgfb1 ...
REAL(dp),
INTENT(in)
:: rpgfb1(:) ...
REAL(dp),
INTENT(in)
:: zetb1(:) ...
INTEGER,
INTENT(in)
:: lb_max_set2 ...
INTEGER,
INTENT(in)
:: lb_min_set2 ...
INTEGER,
INTENT(in)
:: npgfb2 ...
REAL(dp),
INTENT(in)
:: rpgfb2(:) ...
REAL(dp),
INTENT(in)
:: zetb2(:) ...
LOGICAL,
INTENT(in)
:: asets_equal ...
LOGICAL,
INTENT(in)
:: bsets_equal ...
REAL(dp),
INTENT(in)
:: rab(3) ...
REAL(dp),
INTENT(in)
:: dab ...
REAL(dp),
INTENT(inout)
:: saabb(:,:,:,:) ...
REAL(dp),
INTENT(inout)
:: s(lds,lds) ...
INTEGER,
INTENT(in)
:: lds ...