semi_empirical_integrals.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	semi_empirical_integrals
	Set of wrappers for semi-empirical analytical/numerical Integrals routines.

Functions/Subroutines
subroutine, public	semi_empirical_integrals::rotint (sepi, sepj, rij, w, anag, se_int_control, se_taper, store_int_env)
	wrapper for numerical/analytical 2 center 2 electrons integrals routines with possibility of incore storage/compression
subroutine, public	semi_empirical_integrals::rotnuc (sepi, sepj, rij, e1b, e2a, itype, anag, se_int_control, se_taper, store_int_env)
	wrapper for numerical/analytical 1 center 1 electron integrals
subroutine, public	semi_empirical_integrals::corecore (sepi, sepj, rij, enuc, itype, anag, se_int_control, se_taper)
	wrapper for numerical/analytical routines core-core integrals, since are evaluated only once do not need to be stored.
subroutine, public	semi_empirical_integrals::corecore_el (sepi, sepj, rij, enuc, itype, anag, se_int_control, se_taper)
	wrapper for numerical/analytical routines core-core electrostatic (only) integrals
subroutine, public	semi_empirical_integrals::drotint (sepi, sepj, rij, dw, delta, anag, se_int_control, se_taper)
	wrapper for numerical/analytical routines
subroutine, public	semi_empirical_integrals::drotnuc (sepi, sepj, rij, de1b, de2a, itype, delta, anag, se_int_control, se_taper)
	wrapper for numerical/analytical routines
subroutine, public	semi_empirical_integrals::dcorecore (sepi, sepj, rij, denuc, itype, delta, anag, se_int_control, se_taper)
	wrapper for numerical/analytical routines
subroutine, public	semi_empirical_integrals::dcorecore_el (sepi, sepj, rij, denuc, itype, delta, anag, se_int_control, se_taper)
	wrapper for numerical/analytical routines core-core electrostatic (only) integrals derivatives