semi_empirical_int_ana.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
interface	semi_empirical_int_ana::check_dssss_nucint_ana
	Check Numerical Vs Analytical NUCINT ssss. More...
interface	semi_empirical_int_ana::check_dcore_nucint_ana
	Check Numerical Vs Analytical NUCINT core. More...
interface	semi_empirical_int_ana::check_drotnuc_ana
	Check Numerical Vs Analytical ROTNUC. More...
interface	semi_empirical_int_ana::check_dcorecore_ana
	Check Numerical Vs Analytical CORECORE. More...
interface	semi_empirical_int_ana::rot_2el_2c_first_debug
	Check Numerical Vs Analytical rot_2el_2c_first. More...
interface	semi_empirical_int_ana::check_dterep_ana
	Check Numerical Vs Analytical check_dterep_ana. More...
interface	semi_empirical_int_ana::check_rotint_ana
	Check Numerical Vs Analytical check_rotint_ana. More...

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. More...
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. More...
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. More...
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 More...