qmmm_init.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qmmm_init
	Initialize a QM/MM calculation.

Functions/Subroutines
subroutine, public	qmmm_init::assign_mm_charges_and_radius (subsys, charges, mm_atom_chrg, mm_el_pot_radius, mm_el_pot_radius_corr, mm_atom_index, mm_link_atoms, mm_link_scale_factor, added_shells, shell_model)
	Assigns charges and radius to evaluate the MM electrostatic potential. More...
subroutine, public	qmmm_init::print_qmmm_charges (mm_atom_index, mm_atom_chrg, mm_el_pot_radius, mm_el_pot_radius_corr, added_charges, added_shells, qmmm_section, nocompatibility, shell_model)
	Print info on charges generating the qmmm potential.. More...
subroutine, public	qmmm_init::print_qmmm_links (qmmm_section, qmmm_links)
	Print info on qm/mm links. More...
subroutine, public	qmmm_init::qmmm_init_gaussian_type (qmmm_env_qm, para_env, mm_atom_chrg, qs_env, added_charges, added_shells, print_section, qmmm_section)
	... More...
subroutine, public	qmmm_init::qmmm_init_potential (qmmm_env_qm, mm_cell, added_charges, added_shells, print_section)
	... More...
subroutine, public	qmmm_init::qmmm_init_periodic_potential (qmmm_env_qm, qm_cell_small, mm_cell, para_env, qs_env, added_charges, added_shells, qmmm_periodic, print_section, mm_atom_chrg)
	... More...
subroutine, public	qmmm_init::setup_qmmm_vars_qm (qmmm_section, qmmm_env, subsys_mm, qm_atom_type, qm_atom_index, mm_atom_index, qm_cell_small, qmmm_coupl_type, eps_mm_rspace, qmmm_link, para_env)
	... More...
subroutine, public	qmmm_init::setup_qmmm_vars_mm (qmmm_section, qmmm_env, qm_atom_index, mm_link_atoms, mm_link_scale_factor, fist_scale_charge_link, qmmm_coupl_type, qmmm_link)
	... More...
subroutine, public	qmmm_init::setup_qmmm_links (qmmm_section, qmmm_links, mm_el_pot_radius, mm_el_pot_radius_corr, mm_atom_index, iw)
	this routine sets up all variables to treat qmmm links More...
subroutine, public	qmmm_init::move_or_add_atoms (qmmm_section, move_mm_charges, add_mm_charges, mm_atom_chrg, mm_el_pot_radius, mm_el_pot_radius_corr, added_charges, mm_atom_index)
	this routine sets up all variables to treat qmmm links More...
subroutine, public	qmmm_init::setup_origin_mm_cell (qmmm_section, qmmm_env, qm_cell_small, dr)
	this routine sets up the origin of the MM cell respect to the origin of the QM cell. The origin of the QM cell is assumed to be in (0.0,0.0,0.0)... More...
subroutine, public	qmmm_init::print_image_charge_info (qmmm_env, qmmm_section)
	Print info on image charges. More...