Documentation for module ai_elec_field

Calculation of Coulomb integrals over Cartesian Gaussian-type functions (electron repulsion integrals, ERIs).

source: ai_elec_field.F
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public Subroutines/Functions:

Calculation of the primitive electric field integrals over Cartesian Gaussian-type functions.

SUBROUTINEefg(la_max, la_min, npgfa, rpgfa, zeta, lb_max, lb_min, npgfb, rpgfb, zetb, rac, rbc, rab, vab, ldrr1, ldrr2, rr)

Calculation of the primitive electric field integrals over Cartesian Gaussian-type functions.

Arguments:
INTEGER,
INTENT(in)
:: la_max ...
INTEGER,
INTENT(in)
:: la_min ...
INTEGER,
INTENT(in)
:: npgfa ...
REAL(dp),
INTENT(in)
:: rpgfa(:) ...
REAL(dp),
INTENT(in)
:: zeta(:) ...
INTEGER,
INTENT(in)
:: lb_max ...
INTEGER,
INTENT(in)
:: lb_min ...
INTEGER,
INTENT(in)
:: npgfb ...
REAL(dp),
INTENT(in)
:: rpgfb(:) ...
REAL(dp),
INTENT(in)
:: zetb(:) ...
REAL(dp),
INTENT(in)
:: rac(3) ...
REAL(dp),
INTENT(in)
:: rbc(3) ...
REAL(dp),
INTENT(in)
:: rab(3) ...
REAL(dp),
INTENT(inout)
:: vab(:,:,:) ...
INTEGER,
INTENT(in)
:: ldrr1 ...
INTEGER,
INTENT(in)
:: ldrr2 ...
REAL(dp),
INTENT(inout)
:: rr(0:ldrr1-1,ldrr2,*) ...