mod_constants Module

Contains several constants that are usefoul around the code. There are physical constants (there should be no duplicate around!), default force-field parameters that are used when no other input is specified, and internal constants that are used as easy-to-remember names of code constants.


Uses

  • module~~mod_constants~~UsesGraph module~mod_constants mod_constants iso_c_binding iso_c_binding module~mod_constants->iso_c_binding

Used by

  • module~~mod_constants~~UsedByGraph module~mod_constants mod_constants proc~init_vdw_for_link_atom init_vdw_for_link_atom proc~init_vdw_for_link_atom->module~mod_constants module~mod_io mod_io proc~init_vdw_for_link_atom->module~mod_io module~mod_topology mod_topology proc~init_vdw_for_link_atom->module~mod_topology proc~pitors_potential pitors_potential proc~pitors_potential->module~mod_constants proc~qm_helper_init_vdw qm_helper_init_vdw proc~qm_helper_init_vdw->module~mod_constants module~mod_memory mod_memory proc~qm_helper_init_vdw->module~mod_memory module~mod_nonbonded mod_nonbonded proc~qm_helper_init_vdw->module~mod_nonbonded proc~qm_helper_init_vdw->module~mod_io proc~vdw_geomgrad_inter vdw_geomgrad_inter proc~vdw_geomgrad_inter->module~mod_constants proc~vdw_geomgrad_inter->module~mod_io module~mod_jacobian_mat mod_jacobian_mat proc~vdw_geomgrad_inter->module~mod_jacobian_mat proc~bond_geomgrad bond_geomgrad proc~bond_geomgrad->module~mod_constants proc~bond_geomgrad->module~mod_jacobian_mat proc~init_eel_for_link_atom init_eel_for_link_atom proc~init_eel_for_link_atom->module~mod_constants proc~init_eel_for_link_atom->module~mod_memory module~mod_prm mod_prm proc~init_eel_for_link_atom->module~mod_prm module~mod_electrostatics mod_electrostatics proc~init_eel_for_link_atom->module~mod_electrostatics proc~init_eel_for_link_atom->module~mod_io proc~assign_tortors assign_tortors proc~assign_tortors->module~mod_constants proc~assign_tortors->module~mod_memory module~mod_bonded mod_bonded proc~assign_tortors->module~mod_bonded proc~vdw_geomgrad vdw_geomgrad proc~vdw_geomgrad->module~mod_constants proc~vdw_geomgrad->module~mod_memory module~mod_profiling mod_profiling proc~vdw_geomgrad->module~mod_profiling proc~vdw_geomgrad->module~mod_io module~mod_neighbor_list mod_neighbor_list proc~vdw_geomgrad->module~mod_neighbor_list proc~vdw_geomgrad->module~mod_jacobian_mat proc~jacobi_diis_solver jacobi_diis_solver proc~jacobi_diis_solver->module~mod_constants proc~jacobi_diis_solver->module~mod_memory proc~opb_init opb_init proc~opb_init->module~mod_constants proc~opb_init->module~mod_memory proc~opb_init->module~mod_io proc~assign_imptorsion assign_imptorsion proc~assign_imptorsion->module~mod_constants proc~assign_imptorsion->module~mod_memory proc~assign_imptorsion->module~mod_bonded proc~rotation_matrix rotation_matrix proc~rotation_matrix->module~mod_constants proc~rotation_matrix->module~mod_memory proc~rotation_matrix->module~mod_io proc~mmpol_init_from_xyz mmpol_init_from_xyz proc~mmpol_init_from_xyz->module~mod_constants proc~mmpol_init_from_xyz->module~mod_memory proc~mmpol_init_from_xyz->module~mod_prm proc~mmpol_init_from_xyz->module~mod_electrostatics module~mod_utils mod_utils proc~mmpol_init_from_xyz->module~mod_utils module~mod_mmpol mod_mmpol proc~mmpol_init_from_xyz->module~mod_mmpol proc~mmpol_init_from_xyz->module~mod_io module~mod_adjacency_mat mod_adjacency_mat proc~mmpol_init_from_xyz->module~mod_adjacency_mat proc~mmpol_init_from_xyz->module~mod_topology proc~screening_rules screening_rules proc~screening_rules->module~mod_constants module~mod_memory->module~mod_constants module~mod_memory->module~mod_io proc~create_tmat create_tmat proc~create_tmat->module~mod_constants proc~create_tmat->module~mod_io proc~electrostatics_init electrostatics_init proc~electrostatics_init->module~mod_constants proc~electrostatics_init->module~mod_memory proc~qm_helper_update_coord qm_helper_update_coord proc~qm_helper_update_coord->module~mod_constants proc~qm_helper_update_coord->module~mod_io proc~qm_helper_update_coord->module~mod_adjacency_mat proc~qm_helper_update_coord->module~mod_topology proc~urey_potential urey_potential proc~urey_potential->module~mod_constants module~mod_solvers mod_solvers module~mod_solvers->module~mod_constants module~mod_solvers->module~mod_memory module~mod_solvers->module~mod_electrostatics module~mod_solvers->module~mod_io proc~assign_angtor assign_angtor proc~assign_angtor->module~mod_constants proc~assign_angtor->module~mod_memory proc~assign_angtor->module~mod_bonded proc~remove_null_pol remove_null_pol proc~remove_null_pol->module~mod_constants proc~remove_null_pol->module~mod_memory proc~opb_potential opb_potential proc~opb_potential->module~mod_constants proc~vdw_init vdw_init proc~vdw_init->module~mod_constants proc~vdw_init->module~mod_memory proc~vdw_init->module~mod_io proc~vdw_init->module~mod_neighbor_list proc~vdw_set_pair vdw_set_pair proc~vdw_set_pair->module~mod_constants proc~vdw_set_pair->module~mod_memory proc~vdw_set_pair->module~mod_io proc~vdw_potential vdw_potential proc~vdw_potential->module~mod_constants proc~vdw_potential->module~mod_memory proc~vdw_potential->module~mod_profiling proc~vdw_potential->module~mod_io proc~vdw_potential->module~mod_neighbor_list module~mod_nonbonded->module~mod_constants module~mod_nonbonded->module~mod_memory module~mod_nonbonded->module~mod_adjacency_mat module~mod_nonbonded->module~mod_neighbor_list module~mod_nonbonded->module~mod_topology proc~mmpol_prepare mmpol_prepare proc~mmpol_prepare->module~mod_constants proc~mmpol_prepare->module~mod_electrostatics proc~mmpol_prepare->module~mod_profiling proc~mmpol_prepare->module~mod_io proc~mmpol_prepare->module~mod_adjacency_mat proc~make_screening_lists make_screening_lists proc~make_screening_lists->module~mod_constants proc~make_screening_lists->module~mod_memory proc~make_screening_lists->module~mod_adjacency_mat module~mod_link_atom mod_link_atom module~mod_link_atom->module~mod_constants module~mod_link_atom->module~mod_memory module~mod_link_atom->module~mod_nonbonded module~mod_link_atom->module~mod_utils module~mod_link_atom->module~mod_io module~mod_link_atom->module~mod_bonded module~mod_link_atom->module~mod_topology proc~thole_init thole_init proc~thole_init->module~mod_constants module~mod_prm->module~mod_constants module~mod_prm->module~mod_memory module~mod_prm->module~mod_electrostatics module~mod_prm->module~mod_utils module~mod_prm->module~mod_io module~mod_prm->module~mod_bonded module~mod_prm->module~mod_topology proc~get_eij_inter get_eij_inter proc~get_eij_inter->module~mod_constants proc~get_eij get_eij proc~get_eij->module~mod_constants proc~urey_geomgrad urey_geomgrad proc~urey_geomgrad->module~mod_constants proc~urey_geomgrad->module~mod_jacobian_mat proc~add_link_atom add_link_atom proc~add_link_atom->module~mod_constants proc~add_link_atom->module~mod_io proc~add_link_atom->module~mod_topology proc~set_iof_mmpol set_iof_mmpol proc~set_iof_mmpol->module~mod_constants module~mod_electrostatics->module~mod_constants module~mod_electrostatics->module~mod_memory module~mod_electrostatics->module~mod_profiling module~mod_electrostatics->module~mod_io module~mod_electrostatics->module~mod_adjacency_mat module~mod_electrostatics->module~mod_topology proc~torsion_angle_jacobian torsion_angle_jacobian proc~torsion_angle_jacobian->module~mod_constants proc~torsion_angle_jacobian->module~mod_utils proc~check_keyword~2 check_keyword proc~check_keyword~2->module~mod_constants proc~check_keyword~2->module~mod_memory proc~check_keyword~2->module~mod_utils proc~check_keyword~2->module~mod_io proc~assign_pol assign_pol proc~assign_pol->module~mod_constants proc~assign_pol->module~mod_memory proc~assign_pol->module~mod_electrostatics proc~get_rij0 get_Rij0 proc~get_rij0->module~mod_constants module~mod_inputloader mod_inputloader module~mod_inputloader->module~mod_constants module~mod_inputloader->module~mod_profiling module~mod_inputloader->module~mod_mmpol module~mod_inputloader->module~mod_io proc~mmpol_save_as_mmp mmpol_save_as_mmp proc~mmpol_save_as_mmp->module~mod_constants proc~mmpol_save_as_mmp->module~mod_io module~mod_profiling->module~mod_constants module~mod_profiling->module~mod_memory module~mod_profiling->module~mod_io proc~check_keyword check_keyword proc~check_keyword->module~mod_constants proc~check_keyword->module~mod_memory proc~check_keyword->module~mod_utils proc~check_keyword->module~mod_io proc~assign_mpoles assign_mpoles proc~assign_mpoles->module~mod_constants proc~assign_mpoles->module~mod_memory proc~assign_mpoles->module~mod_electrostatics proc~polarization polarization proc~polarization->module~mod_constants proc~polarization->module~mod_memory proc~polarization->module~mod_solvers proc~polarization->module~mod_profiling proc~polarization->module~mod_io proc~assign_angle assign_angle proc~assign_angle->module~mod_constants proc~assign_angle->module~mod_memory proc~assign_angle->module~mod_bonded proc~qm_helper_init_vdw_prm qm_helper_init_vdw_prm proc~qm_helper_init_vdw_prm->module~mod_constants proc~qm_helper_init_vdw_prm->module~mod_prm proc~qm_helper_init_vdw_prm->module~mod_utils proc~qm_helper_init_vdw_prm->module~mod_io proc~add_screening_pair add_screening_pair proc~add_screening_pair->module~mod_constants proc~add_screening_pair->module~mod_io proc~init_bonded_for_link_atom init_bonded_for_link_atom proc~init_bonded_for_link_atom->module~mod_constants proc~init_bonded_for_link_atom->module~mod_prm proc~init_bonded_for_link_atom->module~mod_io proc~init_bonded_for_link_atom->module~mod_bonded proc~init_bonded_for_link_atom->module~mod_topology proc~assign_torsion assign_torsion proc~assign_torsion->module~mod_constants proc~assign_torsion->module~mod_memory proc~assign_torsion->module~mod_bonded proc~imptorsion_potential imptorsion_potential proc~imptorsion_potential->module~mod_constants proc~guess_connectivity guess_connectivity proc~guess_connectivity->module~mod_constants proc~guess_connectivity->module~mod_memory proc~guess_connectivity->module~mod_io proc~guess_connectivity->module~mod_adjacency_mat proc~conjugate_gradient_solver conjugate_gradient_solver proc~conjugate_gradient_solver->module~mod_constants proc~conjugate_gradient_solver->module~mod_memory proc~angle_geomgrad angle_geomgrad proc~angle_geomgrad->module~mod_constants proc~angle_geomgrad->module~mod_jacobian_mat proc~angle_potential angle_potential proc~angle_potential->module~mod_constants proc~close_output close_output proc~close_output->module~mod_constants proc~init_link_atom init_link_atom proc~init_link_atom->module~mod_constants proc~init_link_atom->module~mod_io proc~init_link_atom->module~mod_topology proc~assign_urey assign_urey proc~assign_urey->module~mod_constants proc~assign_urey->module~mod_memory proc~assign_urey->module~mod_bonded module~mod_utils->module~mod_constants module~mod_utils->module~mod_memory module~mod_mmpol->module~mod_constants module~mod_mmpol->module~mod_memory module~mod_mmpol->module~mod_nonbonded module~mod_mmpol->module~mod_link_atom module~mod_mmpol->module~mod_electrostatics module~mod_mmpol->module~mod_io module~mod_mmpol->module~mod_adjacency_mat module~mod_mmpol->module~mod_bonded module~mod_mmpol->module~mod_topology proc~assign_pitors assign_pitors proc~assign_pitors->module~mod_constants proc~assign_pitors->module~mod_memory proc~assign_pitors->module~mod_bonded proc~get_rij0_inter get_Rij0_inter proc~get_rij0_inter->module~mod_constants proc~damped_coulomb_kernel damped_coulomb_kernel proc~damped_coulomb_kernel->module~mod_constants proc~damped_coulomb_kernel->module~mod_memory proc~nl_update nl_update proc~nl_update->module~mod_constants proc~nl_update->module~mod_profiling proc~nl_update->module~mod_io proc~nl_update->module~mod_adjacency_mat proc~ommp_system_from_qm_helper ommp_system_from_qm_helper proc~ommp_system_from_qm_helper->module~mod_constants proc~ommp_system_from_qm_helper->module~mod_prm proc~ommp_system_from_qm_helper->module~mod_utils proc~ommp_system_from_qm_helper->module~mod_mmpol proc~ommp_system_from_qm_helper->module~mod_io proc~ommp_system_from_qm_helper->module~mod_adjacency_mat proc~ommp_system_from_qm_helper->module~mod_topology proc~strtor_potential strtor_potential proc~strtor_potential->module~mod_constants proc~dipole_t dipole_T proc~dipole_t->module~mod_constants proc~dipole_t->module~mod_electrostatics module~mod_io->module~mod_constants proc~vdw_geomgrad_inter_restricted vdw_geomgrad_inter_restricted proc~vdw_geomgrad_inter_restricted->module~mod_constants proc~vdw_geomgrad_inter_restricted->module~mod_io proc~vdw_geomgrad_inter_restricted->module~mod_jacobian_mat proc~coulomb_kernel coulomb_kernel proc~coulomb_kernel->module~mod_constants proc~coulomb_kernel->module~mod_memory proc~coulomb_kernel->module~mod_io proc~opb_angle_jacobian opb_angle_jacobian proc~opb_angle_jacobian->module~mod_constants proc~opb_angle_jacobian->module~mod_utils proc~vdw_potential_inter_restricted vdw_potential_inter_restricted proc~vdw_potential_inter_restricted->module~mod_constants proc~vdw_potential_inter_restricted->module~mod_io proc~mmpol_init_from_mmp mmpol_init_from_mmp proc~mmpol_init_from_mmp->module~mod_constants proc~mmpol_init_from_mmp->module~mod_memory proc~mmpol_init_from_mmp->module~mod_electrostatics proc~mmpol_init_from_mmp->module~mod_utils proc~mmpol_init_from_mmp->module~mod_mmpol proc~mmpol_init_from_mmp->module~mod_io proc~mmpol_init_from_mmp->module~mod_adjacency_mat proc~get_prm_ff_type get_prm_ff_type proc~get_prm_ff_type->module~mod_constants proc~get_prm_ff_type->module~mod_io module~mod_ommp_c_interface mod_ommp_C_interface module~mod_ommp_c_interface->module~mod_constants module~ommp_interface ommp_interface module~mod_ommp_c_interface->module~ommp_interface proc~assign_strbnd assign_strbnd proc~assign_strbnd->module~mod_constants proc~assign_strbnd->module~mod_memory proc~assign_strbnd->module~mod_bonded proc~mmpol_init mmpol_init proc~mmpol_init->module~mod_constants proc~mmpol_init->module~mod_electrostatics proc~mmpol_init->module~mod_profiling proc~mmpol_init->module~mod_io proc~assign_strtor assign_strtor proc~assign_strtor->module~mod_constants proc~assign_strtor->module~mod_memory proc~assign_strtor->module~mod_bonded proc~ommp_turn_pol_off ommp_turn_pol_off proc~ommp_turn_pol_off->module~mod_constants proc~ommp_turn_pol_off->module~mod_electrostatics proc~ommp_turn_pol_off->module~mod_io proc~pitors_geomgrad pitors_geomgrad proc~pitors_geomgrad->module~mod_constants proc~pitors_geomgrad->module~mod_jacobian_mat proc~assign_opb assign_opb proc~assign_opb->module~mod_constants proc~assign_opb->module~mod_memory proc~assign_opb->module~mod_bonded proc~large_file_read large_file_read proc~large_file_read->module~mod_constants proc~ommp_set_vdw_cutoff ommp_set_vdw_cutoff proc~ommp_set_vdw_cutoff->module~mod_constants proc~ommp_set_vdw_cutoff->module~mod_nonbonded proc~vdw_potential_inter vdw_potential_inter proc~vdw_potential_inter->module~mod_constants proc~vdw_potential_inter->module~mod_io proc~torsion_potential torsion_potential proc~torsion_potential->module~mod_constants proc~assign_bond assign_bond proc~assign_bond->module~mod_constants proc~assign_bond->module~mod_memory proc~assign_bond->module~mod_io proc~assign_bond->module~mod_bonded proc~assign_vdw assign_vdw proc~assign_vdw->module~mod_constants proc~assign_vdw->module~mod_memory proc~assign_vdw->module~mod_nonbonded proc~assign_vdw->module~mod_io proc~bond_potential bond_potential proc~bond_potential->module~mod_constants module~ommp_interface->module~mod_constants module~ommp_interface->module~mod_memory module~ommp_interface->module~mod_electrostatics module~ommp_interface->module~mod_profiling module~ommp_interface->module~mod_mmpol module~ommp_interface->module~mod_io module~ommp_interface->module~mod_topology module~mod_qm_helper mod_qm_helper module~ommp_interface->module~mod_qm_helper proc~set_def_solver set_def_solver proc~set_def_solver->module~mod_constants proc~set_def_matv set_def_matv proc~set_def_matv->module~mod_constants proc~ommp_set_default_solver ommp_set_default_solver proc~ommp_set_default_solver->module~mod_electrostatics module~test_geomgrad test_geomgrad module~test_geomgrad->module~ommp_interface proc~ommp_update_link_atoms_position ommp_update_link_atoms_position proc~ommp_update_link_atoms_position->module~mod_link_atom proc~ommp_update_link_atoms_position->module~mod_io proc~ommp_update_link_atoms_position->module~mod_qm_helper proc~ommp_get_fixedelec_energy ommp_get_fixedelec_energy proc~ommp_get_fixedelec_energy->module~mod_electrostatics proc~diis diis proc~diis->module~mod_memory proc~ommp_create_link_atom ommp_create_link_atom proc~ommp_create_link_atom->module~mod_memory proc~ommp_create_link_atom->module~mod_nonbonded proc~ommp_create_link_atom->module~mod_link_atom proc~ommp_create_link_atom->module~mod_mmpol proc~ommp_create_link_atom->module~mod_topology proc~ommp_create_link_atom->module~mod_qm_helper proc~angle_init angle_init proc~angle_init->module~mod_memory module~mod_adjacency_mat->module~mod_memory proc~topology_terminate topology_terminate proc~topology_terminate->module~mod_memory proc~topology_terminate->module~mod_adjacency_mat proc~strtor_terminate strtor_terminate proc~strtor_terminate->module~mod_memory proc~inversion_solver inversion_solver proc~inversion_solver->module~mod_memory proc~angle_terminate angle_terminate proc~angle_terminate->module~mod_memory proc~cross_product cross_product proc~cross_product->module~mod_memory proc~tokenize_pure tokenize_pure proc~tokenize_pure->module~mod_memory proc~imptorsion_terminate imptorsion_terminate proc~imptorsion_terminate->module~mod_memory proc~pitors_angle_jacobian pitors_angle_jacobian proc~pitors_angle_jacobian->module~mod_utils module~test_geomgrad~2 test_geomgrad module~test_geomgrad~2->module~ommp_interface proc~qm_helper_vdw_geomgrad qm_helper_vdw_geomgrad proc~qm_helper_vdw_geomgrad->module~mod_nonbonded proc~qm_helper_vdw_geomgrad->module~mod_link_atom proc~qm_helper_vdw_geomgrad->module~mod_mmpol proc~torsion_terminate torsion_terminate proc~torsion_terminate->module~mod_memory proc~qm_helper_link_atom_geomgrad qm_helper_link_atom_geomgrad proc~qm_helper_link_atom_geomgrad->module~mod_memory proc~qm_helper_link_atom_geomgrad->module~mod_link_atom proc~qm_helper_link_atom_geomgrad->module~mod_mmpol proc~update_coordinates update_coordinates proc~update_coordinates->module~mod_memory proc~update_coordinates->module~mod_link_atom proc~versor_der versor_der proc~versor_der->module~mod_memory module~mod_polarization mod_polarization module~mod_polarization->module~mod_memory module~mod_polarization->module~mod_electrostatics module~mod_polarization->module~mod_mmpol module~mod_polarization->module~mod_io proc~ommp_get_angle_energy ommp_get_angle_energy proc~ommp_get_angle_energy->module~mod_link_atom proc~ommp_get_angle_energy->module~mod_bonded proc~ommp_field_mm2ext ommp_field_mm2ext proc~ommp_field_mm2ext->module~mod_electrostatics proc~fixedelec_geomgrad fixedelec_geomgrad proc~fixedelec_geomgrad->module~mod_electrostatics proc~c_ommp_field_pol2ext C_ommp_field_pol2ext proc~c_ommp_field_pol2ext->module~mod_electrostatics proc~check_conn_matrix check_conn_matrix proc~check_conn_matrix->module~mod_io proc~check_conn_matrix->module~mod_adjacency_mat proc~tortor_potential tortor_potential proc~tortor_potential->module~mod_utils proc~ommp_get_link_atom_coordinates ommp_get_link_atom_coordinates proc~ommp_get_link_atom_coordinates->module~mod_link_atom proc~ommp_terminate ommp_terminate proc~ommp_terminate->module~mod_mmpol proc~tortor_geomgrad tortor_geomgrad proc~tortor_geomgrad->module~mod_utils proc~tortor_geomgrad->module~mod_jacobian_mat proc~tortor_init tortor_init proc~tortor_init->module~mod_memory proc~ommp_torsion_geomgrad ommp_torsion_geomgrad proc~ommp_torsion_geomgrad->module~mod_link_atom proc~ommp_torsion_geomgrad->module~mod_bonded proc~ommp_set_external_field ommp_set_external_field proc~ommp_set_external_field->module~mod_memory proc~ommp_set_external_field->module~mod_electrostatics proc~ommp_set_external_field->module~mod_polarization proc~bond_terminate bond_terminate proc~bond_terminate->module~mod_memory proc~prepare_polelec prepare_polelec proc~prepare_polelec->module~mod_memory proc~tmatvec_offdiag TMatVec_offdiag proc~tmatvec_offdiag->module~mod_memory proc~energy_mm_pol energy_MM_pol proc~energy_mm_pol->module~mod_memory proc~compress_list compress_list proc~compress_list->module~mod_memory proc~pitors_init pitors_init proc~pitors_init->module~mod_memory proc~torsion_init torsion_init proc~torsion_init->module~mod_memory proc~ommp_field_mmpol2ext ommp_field_mmpol2ext proc~ommp_field_mmpol2ext->module~mod_electrostatics proc~ommp_full_bnd_geomgrad ommp_full_bnd_geomgrad proc~ommp_full_bnd_geomgrad->module~mod_link_atom proc~ommp_full_bnd_geomgrad->module~mod_bonded proc~prepare_fixedelec prepare_fixedelec proc~prepare_fixedelec->module~mod_memory program~test_si_potential test_SI_potential program~test_si_potential->module~ommp_interface proc~rotation_geomgrad rotation_geomgrad proc~rotation_geomgrad->module~mod_memory proc~rotation_geomgrad->module~mod_electrostatics proc~urey_init urey_init proc~urey_init->module~mod_memory proc~ommp_get_vdw_energy ommp_get_vdw_energy proc~ommp_get_vdw_energy->module~mod_nonbonded proc~rotate_multipoles rotate_multipoles proc~rotate_multipoles->module~mod_memory proc~rotate_multipoles->module~mod_electrostatics module~mod_geomgrad mod_geomgrad module~mod_geomgrad->module~mod_memory module~mod_geomgrad->module~mod_mmpol module~mod_geomgrad->module~mod_io module~mod_geomgrad->module~mod_topology proc~c_ommp_get_polar_mm C_ommp_get_polar_mm proc~c_ommp_get_polar_mm->module~mod_memory proc~adj_mat_from_conn adj_mat_from_conn proc~adj_mat_from_conn->module~mod_memory proc~adj_mat_from_conn->module~mod_utils proc~compute_bicubic_interp compute_bicubic_interp proc~compute_bicubic_interp->module~mod_memory proc~qm_helper_terminate qm_helper_terminate proc~qm_helper_terminate->module~mod_memory proc~qm_helper_terminate->module~mod_nonbonded proc~qm_helper_terminate->module~mod_topology proc~c_ommp_field_mm2ext C_ommp_field_mm2ext proc~c_ommp_field_mm2ext->module~mod_electrostatics proc~set_frozen set_frozen proc~set_frozen->module~mod_io proc~ommp_get_full_bnd_energy ommp_get_full_bnd_energy proc~ommp_get_full_bnd_energy->module~mod_link_atom proc~ommp_get_full_bnd_energy->module~mod_bonded program~test_si_geomgrad test_SI_geomgrad program~test_si_geomgrad->module~ommp_interface program~test_si_geomgrad->module~test_geomgrad proc~ommp_vdw_geomgrad ommp_vdw_geomgrad proc~ommp_vdw_geomgrad->module~mod_nonbonded proc~opb_terminate opb_terminate proc~opb_terminate->module~mod_memory proc~polarization_terminate polarization_terminate proc~polarization_terminate->module~mod_memory proc~tortor_newmap tortor_newmap proc~tortor_newmap->module~mod_memory proc~tortor_newmap->module~mod_utils proc~compress_data compress_data proc~compress_data->module~mod_memory proc~mmpol_ommp_print_summary mmpol_ommp_print_summary proc~mmpol_ommp_print_summary->module~mod_memory proc~mmpol_ommp_print_summary->module~mod_utils proc~mmpol_ommp_print_summary->module~mod_io proc~tokenize tokenize proc~tokenize->module~mod_memory proc~sort_ivec sort_ivec proc~sort_ivec->module~mod_memory proc~pitors_terminate pitors_terminate proc~pitors_terminate->module~mod_memory proc~strtor_init strtor_init proc~strtor_init->module~mod_memory proc~polelec_geomgrad polelec_geomgrad proc~polelec_geomgrad->module~mod_electrostatics proc~polelec_geomgrad->module~mod_polarization proc~ommp_get_polelec_energy ommp_get_polelec_energy proc~ommp_get_polelec_energy->module~mod_electrostatics proc~ommp_get_polelec_energy->module~mod_polarization proc~inplane_angle_jacobian inplane_angle_jacobian proc~inplane_angle_jacobian->module~mod_utils proc~numerical_geomgrad numerical_geomgrad proc~numerical_geomgrad->module~mod_mmpol proc~ommp_field_pol2ext ommp_field_pol2ext proc~ommp_field_pol2ext->module~mod_electrostatics proc~ommp_init_mmp ommp_init_mmp proc~ommp_init_mmp->module~mod_inputloader proc~strbnd_terminate strbnd_terminate proc~strbnd_terminate->module~mod_memory proc~read_atom_cards read_atom_cards proc~read_atom_cards->module~mod_memory proc~read_atom_cards->module~mod_io proc~urey_terminate urey_terminate proc~urey_terminate->module~mod_memory proc~electrostatic_for_grad electrostatic_for_grad proc~electrostatic_for_grad->module~mod_memory proc~electrostatic_for_grad->module~mod_electrostatics proc~angtor_terminate angtor_terminate proc~angtor_terminate->module~mod_memory proc~skip_lines skip_lines proc~skip_lines->module~mod_memory proc~sort_ivec_inplace sort_ivec_inplace proc~sort_ivec_inplace->module~mod_memory proc~electrostatics_terminate electrostatics_terminate proc~electrostatics_terminate->module~mod_memory proc~electrostatics_terminate->module~mod_adjacency_mat module~mod_neighbor_list->module~mod_memory module~mod_neighbor_list->module~mod_io module~mod_neighbor_list->module~mod_adjacency_mat proc~ommp_bond_geomgrad ommp_bond_geomgrad proc~ommp_bond_geomgrad->module~mod_link_atom proc~ommp_bond_geomgrad->module~mod_bonded proc~create_new_bond create_new_bond proc~create_new_bond->module~mod_io proc~create_new_bond->module~mod_adjacency_mat proc~energy_mm_mm energy_MM_MM proc~energy_mm_mm->module~mod_memory program~test_si_geomgrad_num test_SI_geomgrad_num program~test_si_geomgrad_num->module~ommp_interface program~test_si_geomgrad_num->module~test_geomgrad proc~bond_init bond_init proc~bond_init->module~mod_memory proc~ommp_potential_mmpol2ext ommp_potential_mmpol2ext proc~ommp_potential_mmpol2ext->module~mod_electrostatics proc~ommp_get_torsion_energy ommp_get_torsion_energy proc~ommp_get_torsion_energy->module~mod_link_atom proc~ommp_get_torsion_energy->module~mod_bonded module~mod_bonded->module~mod_memory module~mod_bonded->module~mod_io module~mod_bonded->module~mod_topology proc~vdw_terminate vdw_terminate proc~vdw_terminate->module~mod_memory proc~vdw_terminate->module~mod_adjacency_mat proc~vdw_terminate->module~mod_neighbor_list proc~cyclic_spline cyclic_spline proc~cyclic_spline->module~mod_memory module~mod_topology->module~mod_memory module~mod_topology->module~mod_adjacency_mat proc~electrostatic_for_ene electrostatic_for_ene proc~electrostatic_for_ene->module~mod_memory proc~electrostatic_for_ene->module~mod_electrostatics proc~vec_skw vec_skw proc~vec_skw->module~mod_memory proc~reverse_grp_tab reverse_grp_tab proc~reverse_grp_tab->module~mod_memory proc~imptorsion_init imptorsion_init proc~imptorsion_init->module~mod_memory proc~angtor_init angtor_init proc~angtor_init->module~mod_memory proc~ommp_angle_geomgrad ommp_angle_geomgrad proc~ommp_angle_geomgrad->module~mod_link_atom proc~ommp_angle_geomgrad->module~mod_bonded proc~c_ommp_update_coordinates C_ommp_update_coordinates proc~c_ommp_update_coordinates->module~mod_mmpol program~test_si_init test_SI_init program~test_si_init->module~ommp_interface proc~ommp_potential_mm2ext ommp_potential_mm2ext proc~ommp_potential_mm2ext->module~mod_electrostatics proc~tmatvec_otf TMatVec_otf proc~tmatvec_otf->module~mod_electrostatics proc~ommp_get_bond_energy ommp_get_bond_energy proc~ommp_get_bond_energy->module~mod_link_atom proc~ommp_get_bond_energy->module~mod_bonded proc~ommp_potential_pol2ext ommp_potential_pol2ext proc~ommp_potential_pol2ext->module~mod_electrostatics proc~link_atom_project_grd link_atom_project_grd proc~link_atom_project_grd->module~mod_utils proc~ommp_full_geomgrad ommp_full_geomgrad proc~ommp_full_geomgrad->module~mod_memory proc~ommp_full_geomgrad->module~mod_nonbonded proc~ommp_full_geomgrad->module~mod_geomgrad proc~polgroup11_to_mm2pg polgroup11_to_mm2pg proc~polgroup11_to_mm2pg->module~mod_memory proc~qm_helper_vdw_energy qm_helper_vdw_energy proc~qm_helper_vdw_energy->module~mod_nonbonded proc~qm_helper_vdw_energy->module~mod_link_atom proc~qm_helper_vdw_energy->module~mod_mmpol module~mod_jacobian_mat->module~mod_memory proc~strbnd_init strbnd_init proc~strbnd_init->module~mod_memory proc~qm_helper_init qm_helper_init proc~qm_helper_init->module~mod_memory proc~qm_helper_init->module~mod_topology proc~mmpol_terminate mmpol_terminate proc~mmpol_terminate->module~mod_memory proc~mmpol_terminate->module~mod_nonbonded proc~mmpol_terminate->module~mod_electrostatics proc~mmpol_terminate->module~mod_bonded proc~tortor_terminate tortor_terminate proc~tortor_terminate->module~mod_memory proc~topology_init topology_init proc~topology_init->module~mod_memory module~mod_qm_helper->module~mod_memory module~mod_qm_helper->module~mod_nonbonded module~mod_qm_helper->module~mod_mmpol module~mod_qm_helper->module~mod_topology proc~ommp_set_default_matv ommp_set_default_matv proc~ommp_set_default_matv->module~mod_electrostatics proc~ommp_init_xyz ommp_init_xyz proc~ommp_init_xyz->module~mod_inputloader proc~c_ommp_full_geomgrad C_ommp_full_geomgrad proc~c_ommp_full_geomgrad->module~ommp_interface proc~ommp_get_imptorsion_energy ommp_get_imptorsion_energy proc~ommp_get_imptorsion_energy->module~mod_bonded proc~c_ommp_qm_helper_get_e_p2n C_ommp_qm_helper_get_E_p2n proc~c_ommp_qm_helper_get_e_p2n->module~mod_qm_helper proc~c_ommp_qm_helper_get_g_n2p C_ommp_qm_helper_get_G_n2p proc~c_ommp_qm_helper_get_g_n2p->module~mod_qm_helper proc~ommp_init_qm_helper ommp_init_qm_helper proc~ommp_init_qm_helper->module~mod_qm_helper proc~c_ommp_qm_helper_get_e_n2m C_ommp_qm_helper_get_E_n2m proc~c_ommp_qm_helper_get_e_n2m->module~mod_qm_helper proc~ommp_strtor_geomgrad ommp_strtor_geomgrad proc~ommp_strtor_geomgrad->module~mod_bonded proc~ommp_angtor_geomgrad ommp_angtor_geomgrad proc~ommp_angtor_geomgrad->module~mod_bonded proc~ommp_opb_geomgrad ommp_opb_geomgrad proc~ommp_opb_geomgrad->module~mod_bonded proc~link_atom_torsion_geomgrad link_atom_torsion_geomgrad proc~link_atom_torsion_geomgrad->module~mod_bonded proc~ommp_get_strtor_energy ommp_get_strtor_energy proc~ommp_get_strtor_energy->module~mod_bonded proc~ommp_pitors_geomgrad ommp_pitors_geomgrad proc~ommp_pitors_geomgrad->module~mod_bonded proc~ommp_fixedelec_geomgrad ommp_fixedelec_geomgrad proc~ommp_fixedelec_geomgrad->module~mod_geomgrad proc~vdw_set_cutoff vdw_set_cutoff proc~vdw_set_cutoff->module~mod_neighbor_list proc~ommp_get_angtor_energy ommp_get_angtor_energy proc~ommp_get_angtor_energy->module~mod_bonded proc~ommp_get_strbnd_energy ommp_get_strbnd_energy proc~ommp_get_strbnd_energy->module~mod_bonded proc~link_atom_angle_geomgrad link_atom_angle_geomgrad proc~link_atom_angle_geomgrad->module~mod_bonded proc~ommp_qm_helper_set_frozen_atoms ommp_qm_helper_set_frozen_atoms proc~ommp_qm_helper_set_frozen_atoms->module~mod_topology proc~c_ommp_qm_helper_use_frozen C_ommp_qm_helper_use_frozen proc~c_ommp_qm_helper_use_frozen->module~mod_qm_helper proc~c_ommp_terminate_qm_helper C_ommp_terminate_qm_helper proc~c_ommp_terminate_qm_helper->module~mod_qm_helper proc~c_ommp_qm_helper_get_g_n2m C_ommp_qm_helper_get_G_n2m proc~c_ommp_qm_helper_get_g_n2m->module~mod_qm_helper proc~torsion_geomgrad torsion_geomgrad proc~torsion_geomgrad->module~mod_jacobian_mat proc~c_ommp_qm_helper_get_v_m2n C_ommp_qm_helper_get_V_m2n proc~c_ommp_qm_helper_get_v_m2n->module~mod_qm_helper proc~c_ommp_qm_helper_get_nmm C_ommp_qm_helper_get_nmm proc~c_ommp_qm_helper_get_nmm->module~mod_qm_helper proc~c_ommp_qm_helper_use_nonbonded C_ommp_qm_helper_use_nonbonded proc~c_ommp_qm_helper_use_nonbonded->module~mod_qm_helper proc~c_ommp_qm_helper_get_npol C_ommp_qm_helper_get_npol proc~c_ommp_qm_helper_get_npol->module~mod_qm_helper proc~ommp_set_frozen_atoms ommp_set_frozen_atoms proc~ommp_set_frozen_atoms->module~mod_topology proc~strtor_geomgrad strtor_geomgrad proc~strtor_geomgrad->module~mod_jacobian_mat proc~imptorsion_geomgrad imptorsion_geomgrad proc~imptorsion_geomgrad->module~mod_jacobian_mat proc~ommp_qm_helper_vdw_energy ommp_qm_helper_vdw_energy proc~ommp_qm_helper_vdw_energy->module~mod_qm_helper proc~ommp_get_pitors_energy ommp_get_pitors_energy proc~ommp_get_pitors_energy->module~mod_bonded proc~angtor_geomgrad angtor_geomgrad proc~angtor_geomgrad->module~mod_jacobian_mat proc~c_ommp_qm_helper_get_e_n2p C_ommp_qm_helper_get_E_n2p proc~c_ommp_qm_helper_get_e_n2p->module~mod_qm_helper proc~link_atom_bond_geomgrad link_atom_bond_geomgrad proc~link_atom_bond_geomgrad->module~mod_bonded proc~build_pg_adjacency_matrix build_pg_adjacency_matrix proc~build_pg_adjacency_matrix->module~mod_adjacency_mat proc~ommp_polelec_geomgrad ommp_polelec_geomgrad proc~ommp_polelec_geomgrad->module~mod_geomgrad proc~nl_terminate nl_terminate proc~nl_terminate->module~mod_adjacency_mat proc~ommp_get_tortor_energy ommp_get_tortor_energy proc~ommp_get_tortor_energy->module~mod_bonded proc~ommp_urey_geomgrad ommp_urey_geomgrad proc~ommp_urey_geomgrad->module~mod_bonded proc~c_ommp_get_opb_energy C_ommp_get_opb_energy proc~c_ommp_get_opb_energy->module~mod_bonded proc~ommp_tortor_geomgrad ommp_tortor_geomgrad proc~ommp_tortor_geomgrad->module~mod_bonded proc~ommp_imptorsion_geomgrad ommp_imptorsion_geomgrad proc~ommp_imptorsion_geomgrad->module~mod_bonded proc~ommp_strbnd_geomgrad ommp_strbnd_geomgrad proc~ommp_strbnd_geomgrad->module~mod_bonded proc~c_ommp_qm_helper_get_frozen C_ommp_qm_helper_get_frozen proc~c_ommp_qm_helper_get_frozen->module~mod_qm_helper proc~strbnd_geomgrad strbnd_geomgrad proc~strbnd_geomgrad->module~mod_jacobian_mat proc~c_ommp_qm_helper_get_cqm C_ommp_qm_helper_get_cqm proc~c_ommp_qm_helper_get_cqm->module~mod_qm_helper proc~c_ommp_qm_helper_get_e_m2n C_ommp_qm_helper_get_E_m2n proc~c_ommp_qm_helper_get_e_m2n->module~mod_qm_helper proc~ommp_qm_helper_vdw_geomgrad ommp_qm_helper_vdw_geomgrad proc~ommp_qm_helper_vdw_geomgrad->module~mod_qm_helper proc~opb_geomgrad opb_geomgrad proc~opb_geomgrad->module~mod_jacobian_mat proc~c_ommp_qm_helper_get_h_n2m C_ommp_qm_helper_get_H_n2m proc~c_ommp_qm_helper_get_h_n2m->module~mod_qm_helper proc~ommp_get_opb_energy ommp_get_opb_energy proc~ommp_get_opb_energy->module~mod_bonded proc~c_ommp_qm_helper_get_qm_atoms C_ommp_qm_helper_get_qm_atoms proc~c_ommp_qm_helper_get_qm_atoms->module~mod_qm_helper proc~ommp_terminate_qm_helper ommp_terminate_qm_helper proc~ommp_terminate_qm_helper->module~mod_qm_helper proc~ommp_qm_helper_update_coord ommp_qm_helper_update_coord proc~ommp_qm_helper_update_coord->module~mod_qm_helper proc~c_ommp_qm_helper_get_v_p2n C_ommp_qm_helper_get_V_p2n proc~c_ommp_qm_helper_get_v_p2n->module~mod_qm_helper proc~ommp_qm_helper_link_atom_geomgrad ommp_qm_helper_link_atom_geomgrad proc~ommp_qm_helper_link_atom_geomgrad->module~mod_qm_helper proc~ommp_get_urey_energy ommp_get_urey_energy proc~ommp_get_urey_energy->module~mod_bonded

Contents

Variables


Variables

Type Visibility Attributes Name Initial
integer(kind=c_int64_t), public, parameter :: ip = c_int64_t
integer(kind=c_int32_t), public, parameter :: ip = c_int32_t

Required precision for integer type
integer(kind=ip), public, parameter :: rp = c_double

Required precision for real type
integer(kind=ip), public, parameter :: lp = c_bool
real(kind=rp), public, parameter :: angstrom2au = OMMP_FORT_ANG2AU

Conversion factor from to A.U.
real(kind=rp), public, parameter :: kcalmol2au = OMMP_FORT_KCALMOL2AU

Conversion factor from kcal mol to A.U.
real(kind=rp), public, parameter :: au2kcalmol = OMMP_FORT_AU2KCALMOL

Conversion factor from A.U. to kcal mol

real(kind=rp), public, parameter :: pi = 4.0*atan(1.0)

Value of

real(kind=rp), public, parameter :: deg2rad = pi/180.0

Conversion from arc degree to radians
real(kind=rp), public, parameter :: rad2deg = 180.0/pi

Conversion from radians to arc degree
real(kind=rp), public, parameter :: mscale_wang_al(4) = [0.0_rp, 0.0_rp, 1.0_rp, 1.0_rp]
real(kind=rp), public, parameter :: pscale_wang_al(4) = [0.0_rp, 0.0_rp, 1.0_rp, 1.0_rp]
real(kind=rp), public, parameter :: dscale_wang_al(4) = [0.0_rp, 0.0_rp, 1.0_rp, 1.0_rp]
real(kind=rp), public, parameter :: uscale_wang_al(4) = [0.0_rp, 0.0_rp, 1.0_rp, 1.0_rp]
real(kind=rp), public, parameter :: mscale_wang_dl(4) = [1.0_rp, 1.0_rp, 1.0_rp, 1.0_rp]
real(kind=rp), public, parameter :: pscale_wang_dl(4) = [1.0_rp, 1.0_rp, 1.0_rp, 1.0_rp]
real(kind=rp), public, parameter :: dscale_wang_dl(4) = [1.0_rp, 1.0_rp, 1.0_rp, 1.0_rp]
real(kind=rp), public, parameter :: uscale_wang_dl(4) = [1.0_rp, 1.0_rp, 1.0_rp, 1.0_rp]
real(kind=rp), public, parameter :: mscale_amoeba(4) = [0.0_rp, 0.0_rp, 0.4_rp, 0.8_rp]
real(kind=rp), public, parameter :: pscale_amoeba(4) = [0.0_rp, 0.0_rp, 1.0_rp, 1.0_rp]
real(kind=rp), public, parameter :: dscale_amoeba(4) = [0.0_rp, 1.0_rp, 1.0_rp, 1.0_rp]
real(kind=rp), public, parameter :: uscale_amoeba(4) = [1.0_rp, 1.0_rp, 1.0_rp, 1.0_rp]
real(kind=rp), public, parameter :: pscale_intra_amoeba(4) = [0.0_rp, 0.0_rp, 0.5_rp, 1.0_rp]
real(kind=rp), public, parameter :: thole_scale_wang_al = 2.5874_rp

Default Thole scaling factor used in Wang-AL force field
real(kind=rp), public, parameter :: thole_scale_wang_dl = 2.0580_rp

Default Thole scaling factor used in Wang-DL force field
real(kind=rp), public, parameter :: eps_rp = epsilon(0.0_rp)*100

Threshold used to compare REALS for queality
integer(kind=ip), public, parameter :: ommp_str_char_max = OMMP_STR_CHAR_MAX
integer(kind=ip), public, parameter :: ommp_ff_amoeba = OMMP_FF_AMOEBA

Amoeba force field id
integer(kind=ip), public, parameter :: ommp_ff_wang_al = OMMP_FF_WANG_AL

Wang AL force field id
integer(kind=ip), public, parameter :: ommp_ff_wang_dl = OMMP_FF_WANG_DL

Wang DL force field id
integer(kind=ip), public, parameter :: ommp_ff_amber = OMMP_FF_AMBER

Amber-like force field
integer(kind=ip), public, parameter :: ommp_ff_unknown = OMMP_FF_UNKNOWN

Unknown force field
integer(kind=ip), public, parameter :: ommp_solver_cg = OMMP_SOLVER_CG

Conjugate gradients solver id
integer(kind=ip), public, parameter :: ommp_solver_diis = OMMP_SOLVER_DIIS

DIIS solver id
integer(kind=ip), public, parameter :: ommp_solver_inversion = OMMP_SOLVER_INVERSION

Matrix inversion solver id
integer(kind=ip), public, parameter :: ommp_solver_default = OMMP_SOLVER_DEFAULT

Default value for solver
integer(kind=ip), public, parameter :: ommp_solver_none = OMMP_SOLVER_NONE

Placeholder equivalent to not passing the argument, mainly for C interfaces
integer(kind=ip), public, parameter :: ommp_matv_incore = OMMP_MATV_INCORE

Build matrix in memory to perform vector matrix multiplication in iterative solvers (uses dgemv with [[\mathcal O(2)]] memory usage
integer(kind=ip), public, parameter :: ommp_matv_direct = OMMP_MATV_DIRECT

Vector matrix multiplication in iterative solvers are done in a direct fashion
integer(kind=ip), public, parameter :: ommp_matv_default = OMMP_MATV_DEFAULT

Default value for matrix vector multiplication
integer(kind=ip), public, parameter :: ommp_matv_none = OMMP_MATV_NONE

Placeholder equivalent to not passing the argument, mainly for C interfaces
integer(kind=ip), public, parameter :: ommp_verbose_debug = OMMP_VERBOSE_DEBUG

Maximum verbosity level allowed
integer(kind=ip), public, parameter :: ommp_verbose_high = OMMP_VERBOSE_HIGH

High level of verbosity
integer(kind=ip), public, parameter :: ommp_verbose_low = OMMP_VERBOSE_LOW

Normal verbosity level
integer(kind=ip), public, parameter :: ommp_verbose_none = OMMP_VERBOSE_NONE

All output should be suppressed at this level
integer(kind=ip), public, parameter :: ommp_verbose_default = OMMP_VERBOSE_DEFAULT

All output should be suppressed at this level
integer(kind=ip), public, parameter :: AMOEBA_ROT_NONE = 0_ip
integer(kind=ip), public, parameter :: AMOEBA_ROT_Z_THEN_X = 1_ip
integer(kind=ip), public, parameter :: AMOEBA_ROT_BISECTOR = 2_ip
integer(kind=ip), public, parameter :: AMOEBA_ROT_Z_ONLY = 3_ip
integer(kind=ip), public, parameter :: AMOEBA_ROT_Z_BISECT = 4_ip
integer(kind=ip), public, parameter :: AMOEBA_ROT_3_FOLD = 5_ip
integer(kind=ip), public, parameter :: OMMP_VDWTYPE_LJ = 0
integer(kind=ip), public, parameter :: OMMP_VDWTYPE_BUF714 = 2
integer(kind=ip), public, parameter :: OMMP_RADRULE_ARITHMETIC = 1
integer(kind=ip), public, parameter :: OMMP_RADRULE_CUBIC = 2
integer(kind=ip), public, parameter :: OMMP_RADTYPE_RMIN = 1
integer(kind=ip), public, parameter :: OMMP_EPSRULE_GEOMETRIC = 0
integer(kind=ip), public, parameter :: OMMP_EPSRULE_HHG = 1
integer(kind=ip), public, parameter :: ommp_default_nl_sub = OMMP_DEFAULT_NL_SUB
real(kind=rp), public, parameter :: ommp_default_nl_cutoff = OMMP_DEFAULT_NL_CUTOFF
integer(kind=ip), public, parameter :: default_link_atom_n_eel_remove = OMMP_DEFAULT_LA_N_EEL_REMOVE
real(kind=rp), public, parameter :: default_link_atom_dist = OMMP_DEFAULT_LA_DIST