## Documentation for module ai_oneelectron

Calculation of general three-center integrals over Cartesian Gaussian-type functions and a spherical operator centered at position C

source: ai_oneelectron.F

#### public Subroutines/Functions:

Calculation of two-center integrals over Cartesian Gaussian functions and a spherical potential
Calculation of three-center integrals over Cartesian Gaussian functions and a spherical potential

#### SUBROUTINEos_2center(la_max_set, la_min_set, npgfa, rpgfa, zeta, auxint, rpgfc, rac, dac, va, dva)^

Calculation of two-center integrals over Cartesian Gaussian functions and a spherical potential

##### Arguments:
 INTEGER, INTENT(in) :: la_max_set ... INTEGER, INTENT(in) :: la_min_set ... INTEGER, INTENT(in) :: npgfa ... REAL(dp), INTENT(in) :: rpgfa(:) ... REAL(dp), INTENT(in) :: zeta(:) ... REAL(dp), INTENT(in) :: auxint(0:,:) ... REAL(dp), INTENT(in) :: rpgfc ... REAL(dp), INTENT(in) :: rac(3) ... REAL(dp), INTENT(in) :: dac ... REAL(dp), INTENT(inout) :: va(:) ... REAL(dp), INTENT(inout), OPTIONAL :: dva(:,:) ...

#### SUBROUTINEos_3center(la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, auxint, rpgfc, rab, dab, rac, dac, rbc, dbc, vab, s, pab, force_a, force_b, fs)^

Calculation of three-center integrals over Cartesian Gaussian functions and a spherical potential

##### Arguments:
 INTEGER, INTENT(in) :: la_max_set ... INTEGER, INTENT(in) :: la_min_set ... INTEGER, INTENT(in) :: npgfa ... REAL(dp), INTENT(in) :: rpgfa(:) ... REAL(dp), INTENT(in) :: zeta(:) ... INTEGER, INTENT(in) :: lb_max_set ... INTEGER, INTENT(in) :: lb_min_set ... INTEGER, INTENT(in) :: npgfb ... REAL(dp), INTENT(in) :: rpgfb(:) ... REAL(dp), INTENT(in) :: zetb(:) ... REAL(dp), INTENT(in) :: auxint(0:,:) ... REAL(dp), INTENT(in) :: rpgfc ... 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) :: vab(:,:) ... REAL(dp), INTENT(inout) :: s(:,:,:) ... REAL(dp), INTENT(in), OPTIONAL :: pab(:,:) ... REAL(dp), INTENT(out), OPTIONAL :: force_a(3) ... REAL(dp), INTENT(out), OPTIONAL :: force_b(3) ... REAL(dp), INTENT(inout), OPTIONAL :: fs(:,:,:) ...