numerical_geomgrad_qmmm Subroutine

public subroutine numerical_geomgrad_qmmm(s, qmh, fakeqm, ene_f, grad, qmgrad)

Arguments

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

System data structure
type(ommp_qm_helper), intent(inout) :: qmh
type(ommp_system), intent(inout) :: fakeqm

System data structure
procedure(energy_term_qmmm), 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
real(kind=ommp_real), intent(inout), dimension(3,qmh%qm_top%mm_atoms) :: qmgrad

Calls

proc~~numerical_geomgrad_qmmm~~CallsGraph proc~numerical_geomgrad_qmmm numerical_geomgrad_qmmm proc~update_coordinates_qmmm update_coordinates_qmmm proc~numerical_geomgrad_qmmm->proc~update_coordinates_qmmm proc~update_coordinates update_coordinates proc~update_coordinates_qmmm->proc~update_coordinates proc~ommp_update_link_atoms_position ommp_update_link_atoms_position proc~update_coordinates_qmmm->proc~ommp_update_link_atoms_position proc~ommp_qm_helper_update_coord ommp_qm_helper_update_coord proc~update_coordinates_qmmm->proc~ommp_qm_helper_update_coord 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~ommp_update_link_atoms_position->proc~link_atom_update_merged_topology proc~qm_helper_update_coord qm_helper_update_coord proc~ommp_update_link_atoms_position->proc~qm_helper_update_coord proc~link_atom_position link_atom_position proc~ommp_update_link_atoms_position->proc~link_atom_position proc~ommp_message ommp_message proc~ommp_update_link_atoms_position->proc~ommp_message proc~ommp_qm_helper_update_coord->proc~qm_helper_update_coord 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~qm_helper_update_coord->proc~ommp_message proc~guess_connectivity guess_connectivity proc~qm_helper_update_coord->proc~guess_connectivity proc~matfree matfree proc~qm_helper_update_coord->proc~matfree 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~guess_connectivity->interface~mfree proc~guess_connectivity->proc~ommp_message proc~fatal_error fatal_error proc~guess_connectivity->proc~fatal_error interface~mallocate mallocate proc~guess_connectivity->interface~mallocate proc~adj_mat_from_conn adj_mat_from_conn proc~guess_connectivity->proc~adj_mat_from_conn proc~rotation_matrix->proc~fatal_error proc~chk_free->proc~fatal_error proc~fatal_error->proc~ommp_message proc~close_output close_output proc~fatal_error->proc~close_output proc~r_alloc1 r_alloc1 interface~mallocate->proc~r_alloc1 proc~i_alloc1 i_alloc1 interface~mallocate->proc~i_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~i_alloc3 i_alloc3 interface~mallocate->proc~i_alloc3 proc~l_alloc1 l_alloc1 interface~mallocate->proc~l_alloc1 proc~l_alloc2 l_alloc2 interface~mallocate->proc~l_alloc2 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~close_output->proc~ommp_message proc~memory_init memory_init proc~r_alloc1->proc~memory_init proc~chk_alloc chk_alloc proc~r_alloc1->proc~chk_alloc proc~i_alloc1->proc~memory_init proc~i_alloc1->proc~chk_alloc proc~r_alloc3->proc~memory_init proc~r_alloc3->proc~chk_alloc proc~i_alloc2->proc~memory_init proc~i_alloc2->proc~chk_alloc proc~r_alloc2->proc~memory_init proc~r_alloc2->proc~chk_alloc proc~i_alloc3->proc~memory_init proc~i_alloc3->proc~chk_alloc proc~l_alloc1->proc~memory_init proc~l_alloc1->proc~chk_alloc proc~l_alloc2->proc~memory_init proc~l_alloc2->proc~chk_alloc 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~sort_ivec->interface~mfree proc~sort_ivec->interface~mallocate proc~chk_alloc->proc~fatal_error

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