semi_empirical_int_num.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	semi_empirical_int_num
	Integrals for semi-empiric methods.

Functions/Subroutines
subroutine, public	semi_empirical_int_num::rotint_num (sepi, sepj, rijv, w, se_int_control, se_taper)
	Computes the two particle interactions in the lab frame.
subroutine, public	semi_empirical_int_num::terep_num (sepi, sepj, rij, rep, se_taper, se_int_control)
	Calculates the derivative pf two-electron repulsion integrals and the nuclear attraction integrals w.r.t. |r|.
subroutine, public	semi_empirical_int_num::terep_sp_num (sepi, sepj, rij, rep, se_int_control, se_int_screen, ft)
	Calculates the two-electron repulsion integrals - sp shell only.
subroutine, public	semi_empirical_int_num::terep_d_num (sepi, sepj, rij, rep, se_int_control, se_int_screen, ft)
	Calculates the two-electron repulsion integrals - d shell only.
subroutine, public	semi_empirical_int_num::rotnuc_num (sepi, sepj, rijv, e1b, e2a, itype, se_int_control, se_taper)
	Computes the two-particle interactions.
subroutine, public	semi_empirical_int_num::corecore_num (sepi, sepj, rijv, enuc, itype, se_int_control, se_taper)
	Computes the core-core interactions.
subroutine, public	semi_empirical_int_num::corecore_el_num (sepi, sepj, rijv, enuc, itype, se_int_control, se_taper)
	Computes the electrostatic core-core interactions only.
subroutine, public	semi_empirical_int_num::ssss_nucint_num (sepi, sepj, rij, ssss, itype, se_taper, se_int_control)
	Calculates the SSSS integrals (main driver)
subroutine, public	semi_empirical_int_num::core_nucint_num (sepi, sepj, rij, core, itype, se_taper, se_int_control)
	Calculates the nuclear attraction integrals CORE (main driver)
subroutine, public	semi_empirical_int_num::nucint_sp_num (sepi, sepj, rij, ssss, core, itype, se_int_control, se_int_screen)
	...
subroutine, public	semi_empirical_int_num::nucint_d_num (sepi, sepj, rij, core, itype, se_int_control, se_int_screen)
	Calculates the nuclear attraction integrals involving d orbitals.
subroutine, public	semi_empirical_int_num::drotint_num (sepi, sepj, r, dw, delta, se_int_control, se_taper)
	Numerical Derivatives for rotint.
subroutine, public	semi_empirical_int_num::drotnuc_num (sepi, sepj, r, de1b, de2a, itype, delta, se_int_control, se_taper)
	Numerical Derivatives for rotnuc.
subroutine, public	semi_empirical_int_num::dcorecore_num (sepi, sepj, r, denuc, itype, delta, se_int_control, se_taper)
	Numerical Derivatives for corecore.
subroutine, public	semi_empirical_int_num::dcorecore_el_num (sepi, sepj, r, denuc, itype, delta, se_int_control, se_taper)
	Numerical Derivatives for corecore.