hfx_derivatives.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	hfx_derivatives
	Routines to calculate derivatives with respect to basis function origin.

Functions/Subroutines
subroutine, public	hfx_derivatives::derivatives_four_center (qs_env, rho_ao, rho_ao_resp, hfx_section, para_env, irep, use_virial, adiabatic_rescale_factor, resp_only, external_x_data)
	computes four center derivatives for a full basis set and updates the forcesfock_4c arrays. Uses all 8 eri symmetries