Documentation for module ai_coulomb

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

source: ai_coulomb.F
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public Subroutines/Functions:

Calculation of the primitive two-center Coulomb integrals over Cartesian Gaussian-type functions.
Calculation of the primitive two-center Coulomb integrals over Cartesian Gaussian-type functions. Same as coulomb2 treats derivative different (now vac_plus is symmetric)
Calculation of the primitive three-center Coulomb integrals over Cartesian Gaussian-type functions (electron repulsion integrals, ERIs).

SUBROUTINEcoulomb2(la_max, npgfa, zeta, rpgfa, la_min, lc_max, npgfc, zetc, rpgfc, lc_min, rac, rac2, vac, v, f, maxder, vac_plus)

Calculation of the primitive two-center Coulomb integrals over Cartesian Gaussian-type functions.

Arguments:
INTEGER,
INTENT(in)
:: la_max ...
INTEGER,
INTENT(in)
:: npgfa ...
REAL(dp),
INTENT(in)
:: zeta(:) ...
REAL(dp),
INTENT(in)
:: rpgfa(:) ...
INTEGER,
INTENT(in)
:: la_min ...
INTEGER,
INTENT(in)
:: lc_max ...
INTEGER,
INTENT(in)
:: npgfc ...
REAL(dp),
INTENT(in)
:: zetc(:) ...
REAL(dp),
INTENT(in)
:: rpgfc(:) ...
INTEGER,
INTENT(in)
:: lc_min ...
REAL(dp),
INTENT(in)
:: rac(3) ...
REAL(dp),
INTENT(in)
:: rac2 ...
REAL(dp),
INTENT(inout)
:: vac(:,:) ...
REAL(dp)
:: v(:,:,:) ...
REAL(dp)
:: f(0:) ...
INTEGER,
INTENT(in),
OPTIONAL
:: maxder ...
REAL(dp),
OPTIONAL
:: vac_plus(:,:) ...

SUBROUTINEcoulomb2_new(la_max, npgfa, zeta, la_min, lc_max, npgfc, zetc, lc_min, rac, rac2, vac, v, f, maxder, vac_plus)

Calculation of the primitive two-center Coulomb integrals over Cartesian Gaussian-type functions. Same as coulomb2 treats derivative different (now vac_plus is symmetric)

Arguments:
INTEGER,
INTENT(in)
:: la_max ...
INTEGER,
INTENT(in)
:: npgfa ...
REAL(dp),
INTENT(in)
:: zeta(:) ...
INTEGER,
INTENT(in)
:: la_min ...
INTEGER,
INTENT(in)
:: lc_max ...
INTEGER,
INTENT(in)
:: npgfc ...
REAL(dp),
INTENT(in)
:: zetc(:) ...
INTEGER,
INTENT(in)
:: lc_min ...
REAL(dp),
INTENT(in)
:: rac(3) ...
REAL(dp),
INTENT(in)
:: rac2 ...
REAL(dp),
INTENT(inout)
:: vac(:,:) ...
REAL(dp)
:: v(:,:,:) ...
REAL(dp)
:: f(0:) ...
INTEGER,
INTENT(in),
OPTIONAL
:: maxder ...
REAL(dp),
OPTIONAL
:: vac_plus(:,:) ...

SUBROUTINEcoulomb3(la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, lc_max, zetc, rpgfc, lc_min, gccc, rab, rab2, rac, rac2, rbc2, vabc, int_abc, v, f, maxder, vabc_plus)

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

Arguments:
INTEGER,
INTENT(in)
:: la_max ...
INTEGER,
INTENT(in)
:: npgfa ...
REAL(dp),
INTENT(in)
:: zeta(:) ...
REAL(dp),
INTENT(in)
:: rpgfa(:) ...
INTEGER,
INTENT(in)
:: la_min ...
INTEGER,
INTENT(in)
:: lb_max ...
INTEGER,
INTENT(in)
:: npgfb ...
REAL(dp),
INTENT(in)
:: zetb(:) ...
REAL(dp),
INTENT(in)
:: rpgfb(:) ...
INTEGER,
INTENT(in)
:: lb_min ...
INTEGER,
INTENT(in)
:: lc_max ...
REAL(dp),
INTENT(in)
:: zetc ...
REAL(dp),
INTENT(in)
:: rpgfc ...
INTEGER,
INTENT(in)
:: lc_min ...
REAL(dp),
INTENT(in)
:: gccc(:) ...
REAL(dp),
INTENT(in)
:: rab(3) ...
REAL(dp),
INTENT(in)
:: rab2 ...
REAL(dp),
INTENT(in)
:: rac(3) ...
REAL(dp),
INTENT(in)
:: rac2 ...
REAL(dp),
INTENT(in)
:: rbc2 ...
REAL(dp),
INTENT(inout)
:: vabc(:,:) ...
REAL(dp),
INTENT(out)
:: int_abc(:,:,:) ...
REAL(dp)
:: v(:,:,:,:) ...
REAL(dp)
:: f(0:) ...
INTEGER,
INTENT(in),
OPTIONAL
:: maxder ...
REAL(dp),
OPTIONAL
:: vabc_plus(:,:) ...