qm_helper_update_coord Subroutine

public subroutine qm_helper_update_coord(qm, cnew, reconnect_in, linkatoms)

Uses

  • proc~~qm_helper_update_coord~~UsesGraph proc~qm_helper_update_coord qm_helper_update_coord module~mod_adjacency_mat mod_adjacency_mat proc~qm_helper_update_coord->module~mod_adjacency_mat module~mod_constants mod_constants proc~qm_helper_update_coord->module~mod_constants module~mod_topology mod_topology proc~qm_helper_update_coord->module~mod_topology module~mod_io mod_io proc~qm_helper_update_coord->module~mod_io module~mod_memory mod_memory module~mod_adjacency_mat->module~mod_memory iso_c_binding iso_c_binding module~mod_constants->iso_c_binding module~mod_topology->module~mod_adjacency_mat module~mod_topology->module~mod_memory module~mod_io->module~mod_constants module~mod_memory->module~mod_constants module~mod_memory->module~mod_io module~mod_memory->iso_c_binding

Arguments

Type IntentOptional Attributes Name
type(ommp_qm_helper), intent(inout) :: qm

ommp_qm_helper object to be initialized
real(kind=rp), intent(in) :: cnew(3,qm%qm_top%mm_atoms)

Coordinates of QM atoms
logical(kind=lp), intent(in), optional :: reconnect_in

Flag to rebuil connectivity
integer(kind=ip), intent(in), optional :: linkatoms(:)

Atoms that should be considered link atoms

Calls

proc~~qm_helper_update_coord~~CallsGraph proc~qm_helper_update_coord qm_helper_update_coord proc~ommp_message ommp_message 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~guess_connectivity->proc~ommp_message proc~fatal_error fatal_error proc~guess_connectivity->proc~fatal_error proc~adj_mat_from_conn adj_mat_from_conn proc~guess_connectivity->proc~adj_mat_from_conn interface~mfree mfree proc~guess_connectivity->interface~mfree interface~mallocate mallocate proc~guess_connectivity->interface~mallocate proc~fatal_error->proc~ommp_message proc~close_output close_output proc~fatal_error->proc~close_output proc~adj_mat_from_conn->interface~mfree proc~adj_mat_from_conn->interface~mallocate proc~sort_ivec_inplace sort_ivec_inplace proc~adj_mat_from_conn->proc~sort_ivec_inplace proc~compress_list compress_list proc~adj_mat_from_conn->proc~compress_list proc~l_free2 l_free2 interface~mfree->proc~l_free2 proc~r_free3 r_free3 interface~mfree->proc~r_free3 proc~i_free1 i_free1 interface~mfree->proc~i_free1 proc~l_free1 l_free1 interface~mfree->proc~l_free1 proc~r_free1 r_free1 interface~mfree->proc~r_free1 proc~r_free2 r_free2 interface~mfree->proc~r_free2 proc~i_free2 i_free2 interface~mfree->proc~i_free2 proc~i_free3 i_free3 interface~mfree->proc~i_free3 proc~l_alloc1 l_alloc1 interface~mallocate->proc~l_alloc1 proc~i_alloc2 i_alloc2 interface~mallocate->proc~i_alloc2 proc~r_alloc2 r_alloc2 interface~mallocate->proc~r_alloc2 proc~r_alloc3 r_alloc3 interface~mallocate->proc~r_alloc3 proc~r_alloc1 r_alloc1 interface~mallocate->proc~r_alloc1 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~memory_init memory_init proc~l_alloc1->proc~memory_init proc~chk_alloc chk_alloc proc~l_alloc1->proc~chk_alloc proc~i_alloc2->proc~memory_init proc~i_alloc2->proc~chk_alloc proc~chk_free chk_free proc~l_free2->proc~chk_free proc~r_alloc2->proc~memory_init proc~r_alloc2->proc~chk_alloc proc~close_output->proc~ommp_message proc~r_free3->proc~chk_free proc~sort_ivec_inplace->interface~mfree proc~sort_ivec sort_ivec proc~sort_ivec_inplace->proc~sort_ivec proc~compress_list->interface~mfree proc~compress_list->interface~mallocate proc~i_free1->proc~chk_free proc~l_free1->proc~chk_free proc~r_alloc3->proc~memory_init proc~r_alloc3->proc~chk_alloc proc~r_free1->proc~chk_free proc~r_free2->proc~chk_free proc~i_free2->proc~chk_free proc~i_free3->proc~chk_free proc~r_alloc1->proc~memory_init proc~r_alloc1->proc~chk_alloc proc~i_alloc1->proc~memory_init proc~i_alloc1->proc~chk_alloc proc~i_alloc3->proc~memory_init proc~i_alloc3->proc~chk_alloc proc~l_alloc2->proc~memory_init proc~l_alloc2->proc~chk_alloc proc~chk_free->proc~fatal_error proc~sort_ivec->interface~mfree proc~sort_ivec->interface~mallocate proc~chk_alloc->proc~fatal_error

Called by

proc~~qm_helper_update_coord~~CalledByGraph proc~qm_helper_update_coord qm_helper_update_coord proc~ommp_create_link_atom ommp_create_link_atom proc~ommp_create_link_atom->proc~qm_helper_update_coord proc~ommp_qm_helper_update_coord ommp_qm_helper_update_coord proc~ommp_qm_helper_update_coord->proc~qm_helper_update_coord proc~ommp_update_link_atoms_position ommp_update_link_atoms_position proc~ommp_update_link_atoms_position->proc~qm_helper_update_coord proc~c_ommp_create_link_atom C_ommp_create_link_atom proc~c_ommp_create_link_atom->proc~ommp_create_link_atom proc~c_ommp_update_link_atoms_position C_ommp_update_link_atoms_position proc~c_ommp_update_link_atoms_position->proc~ommp_update_link_atoms_position proc~c_ommp_qm_helper_update_coord C_ommp_qm_helper_update_coord proc~c_ommp_qm_helper_update_coord->proc~ommp_qm_helper_update_coord

Contents