qmmm_image_charge.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qmmm_image_charge
	Routines for image charge calculation within QM/MM.

Functions/Subroutines
subroutine, public	qmmm_image_charge::calculate_image_pot (v_hartree_rspace, rho_hartree_gspace, energy, qmmm_env, qs_env)
	determines coefficients by solving image_matrix*coeff=-pot_const by Gaussian elimination or in an iterative fashion and calculates image/metal potential with these coefficients More...
subroutine, public	qmmm_image_charge::integrate_potential_devga_rspace (potential, coeff, forces, qmmm_env, qs_env)
	calculates the image forces on the MM atoms More...
subroutine, public	qmmm_image_charge::conditional_calc_image_matrix (qs_env, qmmm_env)
	calculate image matrix T depending on constraints on image atoms in case coefficients are estimated not iteratively More...
subroutine, public	qmmm_image_charge::add_image_pot_to_hartree_pot (v_hartree, v_metal, qs_env)
	Add potential of metal (image charge pot) to Hartree Potential. More...
subroutine, public	qmmm_image_charge::print_image_coefficients (image_coeff, qs_env)
	Print image coefficients. More...