ommp_create_link_atom Function

public function ommp_create_link_atom(qm, s, imm, iqm, ila, prmfile, la_dist_in, n_eel_remove_in) result(la_idx)

Uses

  • proc~~ommp_create_link_atom~~UsesGraph proc~ommp_create_link_atom ommp_create_link_atom module~mod_link_atom mod_link_atom proc~ommp_create_link_atom->module~mod_link_atom module~mod_mmpol mod_mmpol proc~ommp_create_link_atom->module~mod_mmpol module~mod_topology mod_topology proc~ommp_create_link_atom->module~mod_topology module~mod_qm_helper mod_qm_helper proc~ommp_create_link_atom->module~mod_qm_helper module~mod_memory mod_memory proc~ommp_create_link_atom->module~mod_memory module~mod_nonbonded mod_nonbonded proc~ommp_create_link_atom->module~mod_nonbonded module~mod_link_atom->module~mod_topology module~mod_link_atom->module~mod_memory module~mod_link_atom->module~mod_nonbonded module~mod_constants mod_constants module~mod_link_atom->module~mod_constants module~mod_utils mod_utils module~mod_link_atom->module~mod_utils module~mod_io mod_io module~mod_link_atom->module~mod_io module~mod_bonded mod_bonded module~mod_link_atom->module~mod_bonded module~mod_mmpol->module~mod_link_atom module~mod_mmpol->module~mod_topology module~mod_mmpol->module~mod_memory module~mod_mmpol->module~mod_nonbonded module~mod_mmpol->module~mod_constants module~mod_adjacency_mat mod_adjacency_mat module~mod_mmpol->module~mod_adjacency_mat module~mod_mmpol->module~mod_io module~mod_mmpol->module~mod_bonded module~mod_electrostatics mod_electrostatics module~mod_mmpol->module~mod_electrostatics module~mod_topology->module~mod_memory module~mod_topology->module~mod_adjacency_mat module~mod_qm_helper->module~mod_mmpol module~mod_qm_helper->module~mod_topology module~mod_qm_helper->module~mod_memory module~mod_qm_helper->module~mod_nonbonded module~mod_memory->module~mod_constants module~mod_memory->module~mod_io iso_c_binding iso_c_binding module~mod_memory->iso_c_binding module~mod_nonbonded->module~mod_topology module~mod_nonbonded->module~mod_memory module~mod_nonbonded->module~mod_constants module~mod_nonbonded->module~mod_adjacency_mat module~mod_neighbor_list mod_neighbor_list module~mod_nonbonded->module~mod_neighbor_list module~mod_constants->iso_c_binding module~mod_utils->module~mod_memory module~mod_utils->module~mod_constants module~mod_adjacency_mat->module~mod_memory module~mod_io->module~mod_constants module~mod_bonded->module~mod_topology module~mod_bonded->module~mod_memory module~mod_bonded->module~mod_io module~mod_electrostatics->module~mod_topology module~mod_electrostatics->module~mod_memory module~mod_electrostatics->module~mod_constants module~mod_electrostatics->module~mod_adjacency_mat module~mod_electrostatics->module~mod_io module~mod_profiling mod_profiling module~mod_electrostatics->module~mod_profiling module~fmmlib_interface fmmlib_interface module~mod_electrostatics->module~fmmlib_interface module~mod_neighbor_list->module~mod_memory module~mod_neighbor_list->module~mod_adjacency_mat module~mod_neighbor_list->module~mod_io module~mod_profiling->module~mod_memory module~mod_profiling->module~mod_constants module~mod_profiling->module~mod_io module~fmmlib_interface->module~mod_constants module~mod_tree mod_tree module~fmmlib_interface->module~mod_tree module~mod_ribtree mod_ribtree module~fmmlib_interface->module~mod_ribtree module~mod_harmonics mod_harmonics module~fmmlib_interface->module~mod_harmonics module~mod_fmm_utils mod_fmm_utils module~fmmlib_interface->module~mod_fmm_utils module~mod_fmm mod_fmm module~fmmlib_interface->module~mod_fmm module~mod_octatree mod_octatree module~fmmlib_interface->module~mod_octatree module~mod_tree->module~mod_constants module~mod_tree->module~mod_adjacency_mat module~mod_tree->module~mod_fmm_utils module~mod_ribtree->module~mod_constants module~mod_ribtree->module~mod_profiling module~mod_ribtree->module~mod_tree module~mod_ribtree->module~mod_fmm_utils module~mod_harmonics->module~mod_constants module~mod_harmonics->module~mod_fmm_utils module~mod_fmm_utils->module~mod_constants module~mod_fmm->module~mod_constants module~mod_fmm->module~mod_tree module~mod_fmm->module~mod_harmonics module~mod_fmm->module~mod_fmm_utils module~mod_octatree->module~mod_constants module~mod_octatree->module~mod_profiling module~mod_octatree->module~mod_tree module~mod_octatree->module~mod_fmm_utils

Arguments

Type IntentOptional Attributes Name
type(ommp_qm_helper), intent(inout) :: qm
type(ommp_system), intent(inout) :: s
integer(kind=ommp_integer), intent(in) :: imm
integer(kind=ommp_integer), intent(in) :: iqm
integer(kind=ommp_integer), intent(in) :: ila
character(len=*), intent(in) :: prmfile
real(kind=ommp_real), intent(in), optional :: la_dist_in
integer(kind=ommp_integer), intent(in), optional :: n_eel_remove_in

Return Value integer(kind=ommp_integer)


Calls

proc~~ommp_create_link_atom~~CallsGraph proc~ommp_create_link_atom ommp_create_link_atom proc~init_bonded_for_link_atom init_bonded_for_link_atom proc~ommp_create_link_atom->proc~init_bonded_for_link_atom proc~fatal_error fatal_error proc~ommp_create_link_atom->proc~fatal_error proc~mmpol_init_link_atom mmpol_init_link_atom proc~ommp_create_link_atom->proc~mmpol_init_link_atom proc~ommp_message ommp_message proc~ommp_create_link_atom->proc~ommp_message proc~init_link_atom init_link_atom proc~ommp_create_link_atom->proc~init_link_atom proc~qm_helper_init_vdw_prm qm_helper_init_vdw_prm proc~ommp_create_link_atom->proc~qm_helper_init_vdw_prm proc~add_link_atom add_link_atom proc~ommp_create_link_atom->proc~add_link_atom proc~link_atom_position link_atom_position proc~ommp_create_link_atom->proc~link_atom_position proc~qm_helper_update_coord qm_helper_update_coord proc~ommp_create_link_atom->proc~qm_helper_update_coord proc~create_new_bond create_new_bond proc~ommp_create_link_atom->proc~create_new_bond proc~init_vdw_for_link_atom init_vdw_for_link_atom proc~ommp_create_link_atom->proc~init_vdw_for_link_atom proc~init_eel_for_link_atom init_eel_for_link_atom proc~ommp_create_link_atom->proc~init_eel_for_link_atom proc~vdw_remove_potential vdw_remove_potential proc~ommp_create_link_atom->proc~vdw_remove_potential proc~init_bonded_for_link_atom->proc~fatal_error proc~init_bonded_for_link_atom->proc~ommp_message proc~assign_bond assign_bond proc~init_bonded_for_link_atom->proc~assign_bond proc~torsion_init torsion_init proc~init_bonded_for_link_atom->proc~torsion_init proc~large_file_read large_file_read proc~init_bonded_for_link_atom->proc~large_file_read proc~str_uncomment str_uncomment proc~init_bonded_for_link_atom->proc~str_uncomment proc~bond_terminate bond_terminate proc~init_bonded_for_link_atom->proc~bond_terminate proc~assign_torsion assign_torsion proc~init_bonded_for_link_atom->proc~assign_torsion proc~assign_angle assign_angle proc~init_bonded_for_link_atom->proc~assign_angle proc~torsion_terminate torsion_terminate proc~init_bonded_for_link_atom->proc~torsion_terminate proc~check_conn_matrix check_conn_matrix proc~init_bonded_for_link_atom->proc~check_conn_matrix proc~angle_terminate angle_terminate proc~init_bonded_for_link_atom->proc~angle_terminate proc~str_to_lower str_to_lower proc~init_bonded_for_link_atom->proc~str_to_lower proc~bond_init bond_init proc~init_bonded_for_link_atom->proc~bond_init proc~angle_init angle_init proc~init_bonded_for_link_atom->proc~angle_init proc~bonded_terminate bonded_terminate proc~init_bonded_for_link_atom->proc~bonded_terminate proc~fatal_error->proc~ommp_message proc~close_output close_output proc~fatal_error->proc~close_output proc~init_link_atom->proc~ommp_message interface~mallocate mallocate proc~init_link_atom->interface~mallocate proc~merge_top merge_top proc~init_link_atom->proc~merge_top proc~qm_helper_init_vdw_prm->proc~fatal_error proc~qm_helper_init_vdw_prm->proc~large_file_read proc~qm_helper_init_vdw_prm->proc~str_uncomment proc~qm_helper_init_vdw_prm->proc~str_to_lower proc~assign_vdw assign_vdw proc~qm_helper_init_vdw_prm->proc~assign_vdw proc~add_link_atom->proc~ommp_message proc~add_link_atom->proc~create_new_bond proc~add_link_atom->interface~mallocate interface~mfree mfree proc~add_link_atom->interface~mfree proc~qm_helper_update_coord->proc~ommp_message proc~guess_connectivity guess_connectivity proc~qm_helper_update_coord->proc~guess_connectivity proc~free_yale_sparse free_yale_sparse proc~qm_helper_update_coord->proc~free_yale_sparse proc~create_new_bond->proc~fatal_error proc~reallocate_mat reallocate_mat proc~create_new_bond->proc~reallocate_mat proc~init_vdw_for_link_atom->proc~ommp_message proc~add_screening_pair add_screening_pair proc~init_vdw_for_link_atom->proc~add_screening_pair proc~init_vdw_for_link_atom->proc~check_conn_matrix proc~check_vdw_pairs check_vdw_pairs proc~init_vdw_for_link_atom->proc~check_vdw_pairs proc~init_eel_for_link_atom->proc~fatal_error proc~init_eel_for_link_atom->proc~ommp_message proc~init_eel_for_link_atom->interface~mallocate proc~init_eel_for_link_atom->interface~mfree proc~init_eel_for_link_atom->proc~large_file_read proc~init_eel_for_link_atom->proc~str_uncomment proc~rotate_multipoles rotate_multipoles proc~init_eel_for_link_atom->proc~rotate_multipoles proc~init_eel_for_link_atom->proc~str_to_lower proc~remove_null_pol remove_null_pol proc~init_eel_for_link_atom->proc~remove_null_pol proc~assign_mpoles assign_mpoles proc~init_eel_for_link_atom->proc~assign_mpoles proc~electrostatics_init electrostatics_init proc~init_eel_for_link_atom->proc~electrostatics_init proc~i_alloc1 i_alloc1 interface~mallocate->proc~i_alloc1 proc~i_alloc3 i_alloc3 interface~mallocate->proc~i_alloc3 proc~l_alloc2 l_alloc2 interface~mallocate->proc~l_alloc2 proc~r_alloc1 r_alloc1 interface~mallocate->proc~r_alloc1 proc~r_alloc3 r_alloc3 interface~mallocate->proc~r_alloc3 proc~i_alloc2 i_alloc2 interface~mallocate->proc~i_alloc2 proc~r_alloc2 r_alloc2 interface~mallocate->proc~r_alloc2 proc~l_alloc1 l_alloc1 interface~mallocate->proc~l_alloc1 proc~l_free1 l_free1 interface~mfree->proc~l_free1 proc~r_free3 r_free3 interface~mfree->proc~r_free3 proc~i_free2 i_free2 interface~mfree->proc~i_free2 proc~r_free2 r_free2 interface~mfree->proc~r_free2 proc~i_free1 i_free1 interface~mfree->proc~i_free1 proc~r_free1 r_free1 interface~mfree->proc~r_free1 proc~l_free2 l_free2 interface~mfree->proc~l_free2 proc~i_free3 i_free3 interface~mfree->proc~i_free3 proc~assign_bond->proc~fatal_error proc~assign_bond->proc~ommp_message proc~assign_bond->interface~mallocate proc~assign_bond->interface~mfree proc~assign_bond->proc~bond_init proc~read_atom_cards read_atom_cards proc~assign_bond->proc~read_atom_cards proc~isreal isreal proc~assign_bond->proc~isreal proc~isint isint proc~assign_bond->proc~isint proc~tokenize tokenize proc~assign_bond->proc~tokenize proc~torsion_init->interface~mallocate proc~large_file_read->proc~fatal_error proc~bond_terminate->interface~mfree proc~assign_torsion->proc~fatal_error proc~assign_torsion->interface~mallocate proc~assign_torsion->interface~mfree proc~assign_torsion->proc~torsion_init proc~assign_torsion->proc~read_atom_cards proc~assign_torsion->proc~isreal proc~assign_torsion->proc~isint proc~assign_torsion->proc~tokenize proc~close_output->proc~ommp_message proc~assign_angle->proc~fatal_error proc~assign_angle->proc~ommp_message proc~assign_angle->interface~mallocate proc~assign_angle->interface~mfree proc~assign_angle->proc~angle_init proc~assign_angle->proc~read_atom_cards proc~assign_angle->proc~isreal proc~assign_angle->proc~isint proc~assign_angle->proc~tokenize proc~guess_connectivity->proc~fatal_error proc~guess_connectivity->proc~ommp_message proc~guess_connectivity->interface~mallocate proc~guess_connectivity->interface~mfree proc~adj_mat_from_conn adj_mat_from_conn proc~guess_connectivity->proc~adj_mat_from_conn proc~rotation_matrix rotation_matrix proc~rotate_multipoles->proc~rotation_matrix proc~add_screening_pair->proc~ommp_message proc~add_screening_pair->proc~check_vdw_pairs proc~topology_init topology_init proc~merge_top->proc~topology_init proc~torsion_terminate->interface~mfree proc~check_conn_matrix->proc~fatal_error proc~check_conn_matrix->proc~free_yale_sparse proc~copy_yale_sparse copy_yale_sparse proc~check_conn_matrix->proc~copy_yale_sparse proc~build_conn_upto_n build_conn_upto_n proc~check_conn_matrix->proc~build_conn_upto_n proc~angle_terminate->interface~mfree proc~bond_init->interface~mallocate proc~angle_init->interface~mallocate proc~bonded_terminate->proc~bond_terminate proc~bonded_terminate->proc~torsion_terminate proc~bonded_terminate->proc~angle_terminate proc~strtor_terminate strtor_terminate proc~bonded_terminate->proc~strtor_terminate proc~pitors_terminate pitors_terminate proc~bonded_terminate->proc~pitors_terminate proc~tortor_terminate tortor_terminate proc~bonded_terminate->proc~tortor_terminate proc~opb_terminate opb_terminate proc~bonded_terminate->proc~opb_terminate proc~angtor_terminate angtor_terminate proc~bonded_terminate->proc~angtor_terminate proc~imptorsion_terminate imptorsion_terminate proc~bonded_terminate->proc~imptorsion_terminate proc~strbnd_terminate strbnd_terminate proc~bonded_terminate->proc~strbnd_terminate proc~urey_terminate urey_terminate proc~bonded_terminate->proc~urey_terminate proc~assign_vdw->proc~fatal_error proc~assign_vdw->interface~mallocate proc~assign_vdw->interface~mfree proc~vdw_init vdw_init proc~assign_vdw->proc~vdw_init proc~assign_vdw->proc~read_atom_cards proc~assign_vdw->proc~isreal proc~assign_vdw->proc~isint proc~assign_vdw->proc~tokenize proc~vdw_set_pair vdw_set_pair proc~assign_vdw->proc~vdw_set_pair proc~check_vdw_pairs->interface~mallocate proc~check_vdw_pairs->interface~mfree proc~remove_null_pol->proc~ommp_message proc~remove_null_pol->interface~mallocate proc~remove_null_pol->interface~mfree proc~assign_mpoles->proc~fatal_error proc~assign_mpoles->proc~ommp_message proc~assign_mpoles->interface~mallocate proc~assign_mpoles->interface~mfree proc~assign_mpoles->proc~isreal proc~assign_mpoles->proc~isint proc~set_screening_parameters set_screening_parameters proc~assign_mpoles->proc~set_screening_parameters proc~assign_mpoles->proc~tokenize proc~electrostatics_init->interface~mallocate proc~vdw_init->proc~fatal_error proc~vdw_init->interface~mallocate proc~nl_init nl_init proc~vdw_init->proc~nl_init proc~chk_free chk_free proc~l_free1->proc~chk_free proc~read_atom_cards->proc~fatal_error proc~read_atom_cards->interface~mallocate proc~read_atom_cards->interface~mfree proc~read_atom_cards->proc~isint proc~read_atom_cards->proc~tokenize proc~count_substr_occurence count_substr_occurence proc~read_atom_cards->proc~count_substr_occurence proc~r_free3->proc~chk_free proc~chk_alloc chk_alloc proc~i_alloc1->proc~chk_alloc proc~memory_init memory_init proc~i_alloc1->proc~memory_init proc~i_alloc3->proc~chk_alloc proc~i_alloc3->proc~memory_init proc~l_alloc2->proc~chk_alloc proc~l_alloc2->proc~memory_init proc~i_free2->proc~chk_free proc~r_free2->proc~chk_free proc~adj_mat_from_conn->interface~mallocate proc~adj_mat_from_conn->interface~mfree proc~compress_list compress_list proc~adj_mat_from_conn->proc~compress_list proc~sort_ivec_inplace sort_ivec_inplace proc~adj_mat_from_conn->proc~sort_ivec_inplace proc~strtor_terminate->interface~mfree proc~pitors_terminate->interface~mfree proc~tortor_terminate->interface~mfree proc~opb_terminate->interface~mfree proc~angtor_terminate->interface~mfree proc~topology_init->interface~mallocate proc~rotation_matrix->proc~fatal_error proc~set_screening_parameters->proc~fatal_error proc~imptorsion_terminate->interface~mfree proc~i_free1->proc~chk_free proc~r_alloc1->proc~chk_alloc proc~r_alloc1->proc~memory_init proc~r_alloc3->proc~chk_alloc proc~r_alloc3->proc~memory_init proc~i_alloc2->proc~chk_alloc proc~i_alloc2->proc~memory_init proc~r_alloc2->proc~chk_alloc proc~r_alloc2->proc~memory_init proc~l_alloc1->proc~chk_alloc proc~l_alloc1->proc~memory_init proc~r_free1->proc~chk_free proc~l_free2->proc~chk_free proc~i_free3->proc~chk_free proc~build_conn_upto_n->proc~free_yale_sparse proc~build_conn_upto_n->proc~copy_yale_sparse proc~sparse_identity sparse_identity proc~build_conn_upto_n->proc~sparse_identity proc~mat_mult mat_mult proc~build_conn_upto_n->proc~mat_mult proc~mat_andnot mat_andnot proc~build_conn_upto_n->proc~mat_andnot proc~strbnd_terminate->interface~mfree proc~urey_terminate->interface~mfree proc~vdw_set_pair->interface~mallocate proc~vdw_set_pair->interface~mfree proc~nl_init->proc~fatal_error proc~nl_init->interface~mallocate proc~nl_update nl_update proc~nl_init->proc~nl_update proc~chk_free->proc~fatal_error proc~chk_alloc->proc~fatal_error proc~compress_list->interface~mallocate proc~compress_list->interface~mfree proc~sort_ivec_inplace->interface~mfree proc~sort_ivec sort_ivec proc~sort_ivec_inplace->proc~sort_ivec proc~mat_mult->proc~reallocate_mat proc~mat_andnot->proc~reallocate_mat proc~nl_update->proc~ommp_message proc~nl_update->interface~mfree proc~time_push time_push proc~nl_update->proc~time_push proc~time_pull time_pull proc~nl_update->proc~time_pull proc~reverse_grp_tab reverse_grp_tab proc~nl_update->proc~reverse_grp_tab proc~sort_ivec->interface~mallocate proc~sort_ivec->interface~mfree proc~time_push->proc~fatal_error proc~mem_stat mem_stat proc~time_push->proc~mem_stat proc~time_pull->proc~fatal_error proc~time_pull->proc~ommp_message proc~time_pull->proc~mem_stat proc~reverse_grp_tab->interface~mallocate proc~reverse_grp_tab->interface~mfree proc~reverse_grp_tab->proc~compress_list proc~mem_stat->proc~memory_init

Called by

proc~~ommp_create_link_atom~~CalledByGraph proc~ommp_create_link_atom ommp_create_link_atom proc~c_ommp_create_link_atom C_ommp_create_link_atom proc~c_ommp_create_link_atom->proc~ommp_create_link_atom

Contents