(git:c5411e0)
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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 |
...
Definition at line 195 of file qmmm_types_low.F.
logical qmmm_types_low::qmmm_env_qm_type::center_qm_subsys |
Definition at line 196 of file qmmm_types_low.F.
logical qmmm_types_low::qmmm_env_qm_type::center_qm_subsys0 |
Definition at line 197 of file qmmm_types_low.F.
logical qmmm_types_low::qmmm_env_qm_type::do_translate |
Definition at line 197 of file qmmm_types_low.F.
logical qmmm_types_low::qmmm_env_qm_type::center_qm_subsys_pbc_aware |
Definition at line 198 of file qmmm_types_low.F.
logical qmmm_types_low::qmmm_env_qm_type::do_force_mixing |
Definition at line 199 of file qmmm_types_low.F.
logical qmmm_types_low::qmmm_env_qm_type::compatibility |
Definition at line 200 of file qmmm_types_low.F.
logical qmmm_types_low::qmmm_env_qm_type::qmmm_link |
Definition at line 201 of file qmmm_types_low.F.
logical qmmm_types_low::qmmm_env_qm_type::move_mm_charges |
Definition at line 202 of file qmmm_types_low.F.
logical qmmm_types_low::qmmm_env_qm_type::add_mm_charges |
Definition at line 203 of file qmmm_types_low.F.
logical qmmm_types_low::qmmm_env_qm_type::periodic |
Definition at line 204 of file qmmm_types_low.F.
logical qmmm_types_low::qmmm_env_qm_type::multipole |
Definition at line 205 of file qmmm_types_low.F.
logical qmmm_types_low::qmmm_env_qm_type::image_charge |
Definition at line 206 of file qmmm_types_low.F.
integer qmmm_types_low::qmmm_env_qm_type::par_scheme |
Definition at line 207 of file qmmm_types_low.F.
integer qmmm_types_low::qmmm_env_qm_type::qmmm_coupl_type |
Definition at line 208 of file qmmm_types_low.F.
integer qmmm_types_low::qmmm_env_qm_type::num_qm_atoms |
Definition at line 209 of file qmmm_types_low.F.
integer qmmm_types_low::qmmm_env_qm_type::num_mm_atoms |
Definition at line 210 of file qmmm_types_low.F.
integer qmmm_types_low::qmmm_env_qm_type::num_image_mm_atoms |
Definition at line 211 of file qmmm_types_low.F.
real(kind=dp) qmmm_types_low::qmmm_env_qm_type::eps_mm_rspace |
Definition at line 212 of file qmmm_types_low.F.
real(kind=dp), dimension(3) qmmm_types_low::qmmm_env_qm_type::dommoqm |
Definition at line 213 of file qmmm_types_low.F.
real(kind=dp), dimension(3) qmmm_types_low::qmmm_env_qm_type::utrasl |
Definition at line 213 of file qmmm_types_low.F.
real(kind=dp), dimension(3) qmmm_types_low::qmmm_env_qm_type::transl_v |
Definition at line 213 of file qmmm_types_low.F.
real(kind=dp), dimension(2) qmmm_types_low::qmmm_env_qm_type::spherical_cutoff |
Definition at line 214 of file qmmm_types_low.F.
real(kind=dp), dimension(:), pointer qmmm_types_low::qmmm_env_qm_type::maxradius |
Definition at line 215 of file qmmm_types_low.F.
integer, dimension(:), pointer qmmm_types_low::qmmm_env_qm_type::qm_atom_index |
Definition at line 216 of file qmmm_types_low.F.
integer, dimension(:), pointer qmmm_types_low::qmmm_env_qm_type::mm_atom_index |
Definition at line 217 of file qmmm_types_low.F.
integer, dimension(:), pointer qmmm_types_low::qmmm_env_qm_type::mm_link_atoms |
Definition at line 218 of file qmmm_types_low.F.
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.
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.
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.
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.
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.
type(gridlevel_info_type) qmmm_types_low::qmmm_env_qm_type::gridlevel_info |
Definition at line 224 of file qmmm_types_low.F.
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.
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.
type(qmmm_links_type), pointer qmmm_types_low::qmmm_env_qm_type::qmmm_links |
Definition at line 227 of file qmmm_types_low.F.
type(add_set_type), pointer qmmm_types_low::qmmm_env_qm_type::added_charges |
Definition at line 228 of file qmmm_types_low.F.
type(add_shell_type), pointer qmmm_types_low::qmmm_env_qm_type::added_shells |
Definition at line 229 of file qmmm_types_low.F.
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.
type(ewald_environment_type), pointer qmmm_types_low::qmmm_env_qm_type::ewald_env |
Definition at line 231 of file qmmm_types_low.F.
type(ewald_pw_type), pointer qmmm_types_low::qmmm_env_qm_type::ewald_pw |
Definition at line 232 of file qmmm_types_low.F.