qs_ks_qmmm_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	qs_ks_qmmm_types::qs_ks_qmmm_env_type
	calculation environment to calculate the ks_qmmm matrix, holds the QM/MM potential and all the needed variables to compute the QM/MM electrostatic 1-electron ks matrix assumes that the core hamiltonian and energy are up to date. v_metal_rspace is the potential at the metal sites within the image charge approach More...

Modules
module	qs_ks_qmmm_types

Functions/Subroutines
subroutine, public	qs_ks_qmmm_types::qs_ks_qmmm_release (ks_qmmm_env)
	releases the ks_qmmm_env (see doc/ReferenceCounting.html)