semi_empirical_int_ana.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	semi_empirical_int_ana
	Analytical derivatives of Integrals for semi-empirical methods.

Functions/Subroutines
recursive subroutine, public	semi_empirical_int_ana::rotnuc_ana (sepi, sepj, rijv, itype, e1b, e2a, de1b, de2a, se_int_control, se_taper)
	Computes analytical gradients for semiempirical integrals.
recursive subroutine, public	semi_empirical_int_ana::corecore_ana (sepi, sepj, rijv, itype, enuc, denuc, se_int_control, se_taper)
	Computes analytical gradients for semiempirical core-core interaction.
recursive subroutine, public	semi_empirical_int_ana::corecore_el_ana (sepi, sepj, rijv, itype, enuc, denuc, se_int_control, se_taper)
	Computes analytical gradients for semiempirical core-core electrostatic interaction only.
recursive subroutine, public	semi_empirical_int_ana::rotint_ana (sepi, sepj, rijv, w, dw, se_int_control, se_taper)
	calculates the derivative of the two-particle interactions