mod_geomgrad Module


Uses

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

Used by

  • module~~mod_geomgrad~~UsedByGraph module~mod_geomgrad mod_geomgrad proc~ommp_fixedelec_geomgrad ommp_fixedelec_geomgrad proc~ommp_fixedelec_geomgrad->module~mod_geomgrad proc~ommp_polelec_geomgrad ommp_polelec_geomgrad proc~ommp_polelec_geomgrad->module~mod_geomgrad proc~ommp_full_geomgrad ommp_full_geomgrad proc~ommp_full_geomgrad->module~mod_geomgrad

Contents

Subroutines


Subroutines

public subroutine fixedelec_geomgrad(s, grad)

Arguments

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

System data structure
real(kind=rp), intent(inout), dimension(3,s%top%mm_atoms) :: grad

Geometrical gradients in output, results will be added

public subroutine polelec_geomgrad(s, grad)

Arguments

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

System data structure
real(kind=rp), intent(inout), dimension(3,s%top%mm_atoms) :: grad

Geometrical gradients in output, results will be added