efield_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	efield_utils
	all routins needed for a nonperiodic electric field

Functions/Subroutines
subroutine, public	efield_utils::efield_potential_lengh_gauge (qs_env)
	Replace the original implementation of the electric-electronic interaction in the length gauge. This calculation is no longer done in the grid but using matrices to match the velocity gauge implementation. Note: The energy is stored in energycore and computed later on.
subroutine, public	efield_utils::make_field (dft_control, field, sim_step, sim_time)
	computes the amplitude of the efield within a given envelop
subroutine, public	efield_utils::calculate_ecore_efield (qs_env, calculate_forces)
	Computes the force and the energy due to a efield on the cores Note: In the velocity gauge, the energy term is not added because it would lead to an unbalanced energy (center of negative charge not involved in the electric energy in this gauge).