Documentation for module ai_operator_ra2m

Calculation of integrals over Cartesian Gaussian-type functions for [a|(r-Ra)^(2m)|b] Ra is the postion of center a

source: ai_operator_ra2m.F
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public Subroutines/Functions:

Calculation of the primitive two-center [a|(r-Ra)^(2m)|b] integrals over Cartesian Gaussian-type functions; operator is here (r-Ra)^(2m)

SUBROUTINEoperator_ra2m(la_max, la_min, npgfa, zeta, lb_max, lb_min, npgfb, zetb, m, rab, sab, dsab, calculate_forces)

Calculation of the primitive two-center [a|(r-Ra)^(2m)|b] integrals over Cartesian Gaussian-type functions; operator is here (r-Ra)^(2m)

Arguments:
INTEGER,
INTENT(in)
:: la_max ...
INTEGER,
INTENT(in)
:: la_min ...
INTEGER,
INTENT(in)
:: npgfa ...
REAL(dp),
INTENT(in)
:: zeta(:) ...
INTEGER,
INTENT(in)
:: lb_max ...
INTEGER,
INTENT(in)
:: lb_min ...
INTEGER,
INTENT(in)
:: npgfb ...
REAL(dp),
INTENT(in)
:: zetb(:) ...
INTEGER,
INTENT(in)
:: m exponent in (r-Ra)^(2m) operator
REAL(dp),
INTENT(in)
:: rab(3) ...
REAL(dp),
INTENT(inout)
:: sab(:,:) ...
REAL(dp),
INTENT(inout)
:: dsab(:,:,:) ...
LOGICAL,
INTENT(in)
:: calculate_forces ...