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...

Data Fields
integer	n_evals

real(kind=dp)	pc_ener

type(pw_env_type), pointer	pw_env

type(pw_r3d_rs_type)	v_qmmm_rspace

type(pw_r3d_rs_type), pointer	v_metal_rspace

type(cube_info_type), dimension(:), pointer	cube_info

type(dbcsr_p_type), dimension(:), pointer	matrix_h

Detailed Description

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

History: 05.2004 created [tlaino] 01.2012 added v_metal_rspace [dgolze]

Author: Teodoro Laino

Definition at line 47 of file qs_ks_qmmm_types.F.

Field Documentation

◆ n_evals

integer qs_ks_qmmm_types::qs_ks_qmmm_env_type::n_evals

Definition at line 48 of file qs_ks_qmmm_types.F.

◆ pc_ener

real(kind=dp) qs_ks_qmmm_types::qs_ks_qmmm_env_type::pc_ener

Definition at line 49 of file qs_ks_qmmm_types.F.

◆ pw_env

type(pw_env_type), pointer qs_ks_qmmm_types::qs_ks_qmmm_env_type::pw_env

Definition at line 50 of file qs_ks_qmmm_types.F.

◆ v_qmmm_rspace

type(pw_r3d_rs_type) qs_ks_qmmm_types::qs_ks_qmmm_env_type::v_qmmm_rspace

Definition at line 51 of file qs_ks_qmmm_types.F.

◆ v_metal_rspace

type(pw_r3d_rs_type), pointer qs_ks_qmmm_types::qs_ks_qmmm_env_type::v_metal_rspace

Definition at line 52 of file qs_ks_qmmm_types.F.

◆ cube_info

type(cube_info_type), dimension(:), pointer qs_ks_qmmm_types::qs_ks_qmmm_env_type::cube_info

Definition at line 53 of file qs_ks_qmmm_types.F.

◆ matrix_h

type(dbcsr_p_type), dimension(:), pointer qs_ks_qmmm_types::qs_ks_qmmm_env_type::matrix_h

Definition at line 54 of file qs_ks_qmmm_types.F.

The documentation for this type was generated from the following file:

qs_ks_qmmm_types.F

Data Fields