semi_empirical_int_gks.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	semi_empirical_int_gks
	Integral GKS scheme: The order of the integrals in makeCoul reflects the standard order by MOPAC.

Functions/Subroutines
subroutine, public	semi_empirical_int_gks::rotnuc_gks (sepi, sepj, rij, e1b, e2a, se_int_control)
	Computes the electron-nuclei integrals. More...
subroutine, public	semi_empirical_int_gks::rotint_gks (sepi, sepj, rij, w, se_int_control)
	Computes the electron-electron integrals. More...
subroutine, public	semi_empirical_int_gks::drotnuc_gks (sepi, sepj, rij, de1b, de2a, se_int_control)
	Computes the derivatives of the electron-nuclei integrals. More...
subroutine, public	semi_empirical_int_gks::drotint_gks (sepi, sepj, rij, dw, se_int_control)
	Computes the derivatives of the electron-electron integrals. More...
subroutine, public	semi_empirical_int_gks::corecore_gks (sepi, sepj, rijv, enuc, denuc, se_int_control)
	Computes nuclei-nuclei interactions. More...