Documentation for module ai_overlap3

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source: ai_overlap3.F
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public Subroutines/Functions:

Calculation of three-center overlap integrals [a|b|c] over primitive Cartesian Gaussian functions

SUBROUTINEoverlap3(la_max_set, npgfa, zeta, rpgfa, la_min_set, lb_max_set, npgfb, zetb, rpgfb, lb_min_set, lc_max_set, npgfc, zetc, rpgfc, lc_min_set, rab, dab, rac, dac, rbc, dbc, sabc, sdabc, sabdc)

Calculation of three-center overlap integrals [a|b|c] over primitive Cartesian Gaussian functions

Arguments:
INTEGER,
INTENT(in)
:: la_max_set ...
INTEGER,
INTENT(in)
:: npgfa ...
REAL(dp),
INTENT(in)
:: zeta(:) ...
REAL(dp),
INTENT(in)
:: rpgfa(:) ...
INTEGER,
INTENT(in)
:: la_min_set ...
INTEGER,
INTENT(in)
:: lb_max_set ...
INTEGER,
INTENT(in)
:: npgfb ...
REAL(dp),
INTENT(in)
:: zetb(:) ...
REAL(dp),
INTENT(in)
:: rpgfb(:) ...
INTEGER,
INTENT(in)
:: lb_min_set ...
INTEGER,
INTENT(in)
:: lc_max_set ...
INTEGER,
INTENT(in)
:: npgfc ...
REAL(dp),
INTENT(in)
:: zetc(:) ...
REAL(dp),
INTENT(in)
:: rpgfc(:) ...
INTEGER,
INTENT(in)
:: lc_min_set ...
REAL(dp),
INTENT(in)
:: rab(3) ...
REAL(dp),
INTENT(in)
:: dab ...
REAL(dp),
INTENT(in)
:: rac(3) ...
REAL(dp),
INTENT(in)
:: dac ...
REAL(dp),
INTENT(in)
:: rbc(3) ...
REAL(dp),
INTENT(in)
:: dbc ...
REAL(dp),
INTENT(inout)
:: sabc(:,:,:) integrals [a|b|c]
REAL(dp),
INTENT(inout),
OPTIONAL
:: sdabc(:,:,:,:) derivative [da/dAi|b|c]
REAL(dp),
INTENT(inout),
OPTIONAL
:: sabdc(:,:,:,:) derivative [a|b|dc/dCi]