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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.
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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..
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subroutine, public | qmmm_init::print_qmmm_links (qmmm_section, qmmm_links) |
| Print info on qm/mm links.
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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) |
| ...
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subroutine, public | qmmm_init::qmmm_init_potential (qmmm_env_qm, mm_cell, added_charges, added_shells, print_section) |
| ...
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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) |
| ...
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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) |
| ...
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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) |
| ...
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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
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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
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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)...
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subroutine, public | qmmm_init::print_image_charge_info (qmmm_env, qmmm_section) |
| Print info on image charges.
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