numerical_geomgrad Subroutine

public subroutine numerical_geomgrad(s, ene_f, grad)

Uses

  • proc~~numerical_geomgrad~~UsesGraph proc~numerical_geomgrad numerical_geomgrad module~mod_mmpol mod_mmpol proc~numerical_geomgrad->module~mod_mmpol module~mod_electrostatics mod_electrostatics module~mod_mmpol->module~mod_electrostatics module~mod_memory mod_memory module~mod_mmpol->module~mod_memory module~mod_constants mod_constants module~mod_mmpol->module~mod_constants module~mod_nonbonded mod_nonbonded module~mod_mmpol->module~mod_nonbonded module~mod_topology mod_topology module~mod_mmpol->module~mod_topology module~mod_bonded mod_bonded module~mod_mmpol->module~mod_bonded module~mod_link_atom mod_link_atom module~mod_mmpol->module~mod_link_atom module~mod_io mod_io module~mod_mmpol->module~mod_io module~mod_adjacency_mat mod_adjacency_mat module~mod_mmpol->module~mod_adjacency_mat module~mod_electrostatics->module~mod_memory module~mod_electrostatics->module~mod_constants module~mod_electrostatics->module~mod_topology module~mod_electrostatics->module~mod_io module~mod_electrostatics->module~mod_adjacency_mat module~mod_profiling mod_profiling module~mod_electrostatics->module~mod_profiling 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_constants->iso_c_binding module~mod_nonbonded->module~mod_memory module~mod_nonbonded->module~mod_constants module~mod_nonbonded->module~mod_topology module~mod_nonbonded->module~mod_adjacency_mat module~mod_neighbor_list mod_neighbor_list module~mod_nonbonded->module~mod_neighbor_list module~mod_topology->module~mod_memory module~mod_topology->module~mod_adjacency_mat module~mod_bonded->module~mod_memory module~mod_bonded->module~mod_topology module~mod_bonded->module~mod_io module~mod_link_atom->module~mod_memory module~mod_link_atom->module~mod_constants module~mod_link_atom->module~mod_nonbonded module~mod_link_atom->module~mod_topology module~mod_link_atom->module~mod_bonded module~mod_link_atom->module~mod_io module~mod_utils mod_utils module~mod_link_atom->module~mod_utils module~mod_io->module~mod_constants module~mod_adjacency_mat->module~mod_memory module~mod_profiling->module~mod_memory module~mod_profiling->module~mod_constants module~mod_profiling->module~mod_io module~mod_neighbor_list->module~mod_memory module~mod_neighbor_list->module~mod_io module~mod_neighbor_list->module~mod_adjacency_mat module~mod_utils->module~mod_memory module~mod_utils->module~mod_constants

Arguments

Type IntentOptional Attributes Name
type(ommp_system), intent(inout) :: s

System data structure
procedure(energy_term), pointer :: ene_f

The energy function (from interface module) for which numerical gradients are needed
real(kind=ommp_real), intent(inout), dimension(3,s%top%mm_atoms) :: grad

Geometrical gradients in output, results will be added

Calls

proc~~numerical_geomgrad~~CallsGraph proc~numerical_geomgrad numerical_geomgrad proc~update_coordinates update_coordinates proc~numerical_geomgrad->proc~update_coordinates interface~mfree mfree proc~update_coordinates->interface~mfree proc~link_atom_update_merged_topology link_atom_update_merged_topology proc~update_coordinates->proc~link_atom_update_merged_topology proc~rotate_multipoles rotate_multipoles proc~update_coordinates->proc~rotate_multipoles proc~r_free1 r_free1 interface~mfree->proc~r_free1 proc~r_free3 r_free3 interface~mfree->proc~r_free3 proc~i_free2 i_free2 interface~mfree->proc~i_free2 proc~i_free1 i_free1 interface~mfree->proc~i_free1 proc~r_free2 r_free2 interface~mfree->proc~r_free2 proc~i_free3 i_free3 interface~mfree->proc~i_free3 proc~l_free1 l_free1 interface~mfree->proc~l_free1 proc~l_free2 l_free2 interface~mfree->proc~l_free2 proc~rotation_matrix rotation_matrix proc~rotate_multipoles->proc~rotation_matrix proc~chk_free chk_free proc~r_free1->proc~chk_free proc~r_free3->proc~chk_free proc~i_free2->proc~chk_free proc~i_free1->proc~chk_free proc~r_free2->proc~chk_free proc~i_free3->proc~chk_free proc~l_free1->proc~chk_free proc~l_free2->proc~chk_free proc~fatal_error fatal_error proc~rotation_matrix->proc~fatal_error proc~chk_free->proc~fatal_error proc~ommp_message ommp_message proc~fatal_error->proc~ommp_message proc~close_output close_output proc~fatal_error->proc~close_output proc~close_output->proc~ommp_message

Called by

proc~~numerical_geomgrad~~CalledByGraph proc~numerical_geomgrad numerical_geomgrad proc~num_grd_print num_grd_print proc~num_grd_print->proc~numerical_geomgrad program~test_si_geomgrad_num test_SI_geomgrad_num program~test_si_geomgrad_num->proc~num_grd_print

Contents