Documentation for module ai_fermi_contact

Calculation of the Fermi contact integrals over Cartesian Gaussian-type functions.

source: ai_fermi_contact.F
Loading...

public Subroutines/Functions:

Purpose: Calculation of the two-center Fermi contact integrals 4/3*pi*[a|delta(r-c)|b] over Cartesian Gaussian-type functions.

SUBROUTINEfermi_contact(la_max, la_min, npgfa, rpgfa, zeta, lb_max, lb_min, npgfb, rpgfb, zetb, rac, rbc, dab, fcab, ldfc)

Purpose: Calculation of the two-center Fermi contact integrals 4/3*pi*[a|delta(r-c)|b] 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)
:: dab ...
REAL(dp),
INTENT(inout)
:: fcab(ldfc,*) ...
INTEGER,
INTENT(in)
:: ldfc ...