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Data Fields
qmmm_types_low::qmmm_env_qm_type Type Reference

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Data Fields

logical center_qm_subsys
 
logical center_qm_subsys0
 
logical do_translate
 
logical center_qm_subsys_pbc_aware
 
logical do_force_mixing
 
logical compatibility
 
logical qmmm_link
 
logical move_mm_charges
 
logical add_mm_charges
 
logical periodic
 
logical multipole
 
logical image_charge
 
integer par_scheme
 
integer qmmm_coupl_type
 
integer num_qm_atoms
 
integer num_mm_atoms
 
integer num_image_mm_atoms
 
real(kind=dp) eps_mm_rspace
 
real(kind=dp), dimension(3) dommoqm
 
real(kind=dp), dimension(3) utrasl
 
real(kind=dp), dimension(3) transl_v
 
real(kind=dp), dimension(2) spherical_cutoff
 
real(kind=dp), dimension(:), pointer maxradius
 
integer, dimension(:), pointer qm_atom_index
 
integer, dimension(:), pointer mm_atom_index
 
integer, dimension(:), pointer mm_link_atoms
 
real(kind=dp), dimension(:), pointer mm_atom_chrg
 
real(kind=dp), dimension(:), pointer mm_el_pot_radius
 
real(kind=dp), dimension(:), pointer mm_el_pot_radius_corr
 
type(qmmm_pot_p_type), dimension(:), pointer potentials
 
type(qmmm_per_pot_p_type), dimension(:), pointer per_potentials
 
type(gridlevel_info_type) gridlevel_info
 
type(qmmm_gaussian_p_type), dimension(:), pointer pgfs
 
type(pw_pool_p_type), dimension(:), pointer aug_pools
 
type(qmmm_links_type), pointer qmmm_links
 
type(add_set_type), pointer added_charges
 
type(add_shell_type), pointer added_shells
 
type(image_charge_type), pointer image_charge_pot
 
type(ewald_environment_type), pointer ewald_env
 
type(ewald_pw_type), pointer ewald_pw
 

Detailed Description

...

Definition at line 195 of file qmmm_types_low.F.

Field Documentation

◆ center_qm_subsys

logical qmmm_types_low::qmmm_env_qm_type::center_qm_subsys

Definition at line 196 of file qmmm_types_low.F.

◆ center_qm_subsys0

logical qmmm_types_low::qmmm_env_qm_type::center_qm_subsys0

Definition at line 197 of file qmmm_types_low.F.

◆ do_translate

logical qmmm_types_low::qmmm_env_qm_type::do_translate

Definition at line 197 of file qmmm_types_low.F.

◆ center_qm_subsys_pbc_aware

logical qmmm_types_low::qmmm_env_qm_type::center_qm_subsys_pbc_aware

Definition at line 198 of file qmmm_types_low.F.

◆ do_force_mixing

logical qmmm_types_low::qmmm_env_qm_type::do_force_mixing

Definition at line 199 of file qmmm_types_low.F.

◆ compatibility

logical qmmm_types_low::qmmm_env_qm_type::compatibility

Definition at line 200 of file qmmm_types_low.F.

◆ qmmm_link

logical qmmm_types_low::qmmm_env_qm_type::qmmm_link

Definition at line 201 of file qmmm_types_low.F.

◆ move_mm_charges

logical qmmm_types_low::qmmm_env_qm_type::move_mm_charges

Definition at line 202 of file qmmm_types_low.F.

◆ add_mm_charges

logical qmmm_types_low::qmmm_env_qm_type::add_mm_charges

Definition at line 203 of file qmmm_types_low.F.

◆ periodic

logical qmmm_types_low::qmmm_env_qm_type::periodic

Definition at line 204 of file qmmm_types_low.F.

◆ multipole

logical qmmm_types_low::qmmm_env_qm_type::multipole

Definition at line 205 of file qmmm_types_low.F.

◆ image_charge

logical qmmm_types_low::qmmm_env_qm_type::image_charge

Definition at line 206 of file qmmm_types_low.F.

◆ par_scheme

integer qmmm_types_low::qmmm_env_qm_type::par_scheme

Definition at line 207 of file qmmm_types_low.F.

◆ qmmm_coupl_type

integer qmmm_types_low::qmmm_env_qm_type::qmmm_coupl_type

Definition at line 208 of file qmmm_types_low.F.

◆ num_qm_atoms

integer qmmm_types_low::qmmm_env_qm_type::num_qm_atoms

Definition at line 209 of file qmmm_types_low.F.

◆ num_mm_atoms

integer qmmm_types_low::qmmm_env_qm_type::num_mm_atoms

Definition at line 210 of file qmmm_types_low.F.

◆ num_image_mm_atoms

integer qmmm_types_low::qmmm_env_qm_type::num_image_mm_atoms

Definition at line 211 of file qmmm_types_low.F.

◆ eps_mm_rspace

real(kind=dp) qmmm_types_low::qmmm_env_qm_type::eps_mm_rspace

Definition at line 212 of file qmmm_types_low.F.

◆ dommoqm

real(kind=dp), dimension(3) qmmm_types_low::qmmm_env_qm_type::dommoqm

Definition at line 213 of file qmmm_types_low.F.

◆ utrasl

real(kind=dp), dimension(3) qmmm_types_low::qmmm_env_qm_type::utrasl

Definition at line 213 of file qmmm_types_low.F.

◆ transl_v

real(kind=dp), dimension(3) qmmm_types_low::qmmm_env_qm_type::transl_v

Definition at line 213 of file qmmm_types_low.F.

◆ spherical_cutoff

real(kind=dp), dimension(2) qmmm_types_low::qmmm_env_qm_type::spherical_cutoff

Definition at line 214 of file qmmm_types_low.F.

◆ maxradius

real(kind=dp), dimension(:), pointer qmmm_types_low::qmmm_env_qm_type::maxradius

Definition at line 215 of file qmmm_types_low.F.

◆ qm_atom_index

integer, dimension(:), pointer qmmm_types_low::qmmm_env_qm_type::qm_atom_index

Definition at line 216 of file qmmm_types_low.F.

◆ mm_atom_index

integer, dimension(:), pointer qmmm_types_low::qmmm_env_qm_type::mm_atom_index

Definition at line 217 of file qmmm_types_low.F.

◆ mm_link_atoms

integer, dimension(:), pointer qmmm_types_low::qmmm_env_qm_type::mm_link_atoms

Definition at line 218 of file qmmm_types_low.F.

◆ mm_atom_chrg

real(kind=dp), dimension(:), pointer qmmm_types_low::qmmm_env_qm_type::mm_atom_chrg

Definition at line 219 of file qmmm_types_low.F.

◆ mm_el_pot_radius

real(kind=dp), dimension(:), pointer qmmm_types_low::qmmm_env_qm_type::mm_el_pot_radius

Definition at line 220 of file qmmm_types_low.F.

◆ mm_el_pot_radius_corr

real(kind=dp), dimension(:), pointer qmmm_types_low::qmmm_env_qm_type::mm_el_pot_radius_corr

Definition at line 221 of file qmmm_types_low.F.

◆ potentials

type(qmmm_pot_p_type), dimension(:), pointer qmmm_types_low::qmmm_env_qm_type::potentials

Definition at line 222 of file qmmm_types_low.F.

◆ per_potentials

type(qmmm_per_pot_p_type), dimension(:), pointer qmmm_types_low::qmmm_env_qm_type::per_potentials

Definition at line 223 of file qmmm_types_low.F.

◆ gridlevel_info

type(gridlevel_info_type) qmmm_types_low::qmmm_env_qm_type::gridlevel_info

Definition at line 224 of file qmmm_types_low.F.

◆ pgfs

type(qmmm_gaussian_p_type), dimension(:), pointer qmmm_types_low::qmmm_env_qm_type::pgfs

Definition at line 225 of file qmmm_types_low.F.

◆ aug_pools

type(pw_pool_p_type), dimension(:), pointer qmmm_types_low::qmmm_env_qm_type::aug_pools

Definition at line 226 of file qmmm_types_low.F.

◆ qmmm_links

type(qmmm_links_type), pointer qmmm_types_low::qmmm_env_qm_type::qmmm_links

Definition at line 227 of file qmmm_types_low.F.

◆ added_charges

type(add_set_type), pointer qmmm_types_low::qmmm_env_qm_type::added_charges

Definition at line 228 of file qmmm_types_low.F.

◆ added_shells

type(add_shell_type), pointer qmmm_types_low::qmmm_env_qm_type::added_shells

Definition at line 229 of file qmmm_types_low.F.

◆ image_charge_pot

type(image_charge_type), pointer qmmm_types_low::qmmm_env_qm_type::image_charge_pot

Definition at line 230 of file qmmm_types_low.F.

◆ ewald_env

type(ewald_environment_type), pointer qmmm_types_low::qmmm_env_qm_type::ewald_env

Definition at line 231 of file qmmm_types_low.F.

◆ ewald_pw

type(ewald_pw_type), pointer qmmm_types_low::qmmm_env_qm_type::ewald_pw

Definition at line 232 of file qmmm_types_low.F.

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