polelec_geomgrad Subroutine

public subroutine polelec_geomgrad(s, grad)

Uses

  • proc~~polelec_geomgrad~~UsesGraph proc~polelec_geomgrad polelec_geomgrad module~mod_electrostatics mod_electrostatics proc~polelec_geomgrad->module~mod_electrostatics module~mod_polarization mod_polarization proc~polelec_geomgrad->module~mod_polarization module~mod_memory mod_memory module~mod_electrostatics->module~mod_memory module~mod_profiling mod_profiling module~mod_electrostatics->module~mod_profiling module~mod_constants mod_constants module~mod_electrostatics->module~mod_constants module~mod_io mod_io module~mod_electrostatics->module~mod_io module~mod_topology mod_topology module~mod_electrostatics->module~mod_topology module~mod_adjacency_mat mod_adjacency_mat module~mod_electrostatics->module~mod_adjacency_mat module~mod_polarization->module~mod_electrostatics module~mod_polarization->module~mod_memory module~mod_polarization->module~mod_io module~mod_mmpol mod_mmpol module~mod_polarization->module~mod_mmpol 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_profiling->module~mod_memory module~mod_profiling->module~mod_constants module~mod_profiling->module~mod_io module~mod_constants->iso_c_binding module~mod_io->module~mod_constants module~mod_topology->module~mod_memory module~mod_topology->module~mod_adjacency_mat module~mod_adjacency_mat->module~mod_memory module~mod_mmpol->module~mod_electrostatics module~mod_mmpol->module~mod_memory module~mod_mmpol->module~mod_constants module~mod_mmpol->module~mod_io module~mod_mmpol->module~mod_topology module~mod_mmpol->module~mod_adjacency_mat module~mod_link_atom mod_link_atom module~mod_mmpol->module~mod_link_atom module~mod_nonbonded mod_nonbonded module~mod_mmpol->module~mod_nonbonded module~mod_bonded mod_bonded module~mod_mmpol->module~mod_bonded module~mod_link_atom->module~mod_memory module~mod_link_atom->module~mod_constants module~mod_link_atom->module~mod_io module~mod_link_atom->module~mod_topology module~mod_link_atom->module~mod_nonbonded module~mod_link_atom->module~mod_bonded module~mod_utils mod_utils module~mod_link_atom->module~mod_utils 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_bonded->module~mod_memory module~mod_bonded->module~mod_io module~mod_bonded->module~mod_topology module~mod_utils->module~mod_memory module~mod_utils->module~mod_constants module~mod_neighbor_list->module~mod_memory module~mod_neighbor_list->module~mod_io module~mod_neighbor_list->module~mod_adjacency_mat

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

Calls

proc~~polelec_geomgrad~~CallsGraph proc~polelec_geomgrad polelec_geomgrad proc~prepare_polelec prepare_polelec proc~polelec_geomgrad->proc~prepare_polelec proc~polarization polarization proc~polelec_geomgrad->proc~polarization proc~rotation_geomgrad rotation_geomgrad proc~polelec_geomgrad->proc~rotation_geomgrad interface~mallocate mallocate proc~prepare_polelec->interface~mallocate proc~elec_prop_d2d elec_prop_D2D proc~prepare_polelec->proc~elec_prop_d2d proc~elec_prop_m2d elec_prop_M2D proc~prepare_polelec->proc~elec_prop_m2d proc~fatal_error fatal_error proc~prepare_polelec->proc~fatal_error proc~elec_prop_d2m elec_prop_D2M proc~prepare_polelec->proc~elec_prop_d2m interface~mfree mfree proc~polarization->interface~mfree proc~polarization->interface~mallocate proc~polarization->proc~fatal_error proc~time_push time_push proc~polarization->proc~time_push proc~create_tmat create_tmat proc~polarization->proc~create_tmat proc~time_pull time_pull proc~polarization->proc~time_pull proc~ommp_message ommp_message proc~polarization->proc~ommp_message proc~conjugate_gradient_solver conjugate_gradient_solver proc~polarization->proc~conjugate_gradient_solver proc~jacobi_diis_solver jacobi_diis_solver proc~polarization->proc~jacobi_diis_solver proc~inversion_solver inversion_solver proc~polarization->proc~inversion_solver proc~rotation_matrix rotation_matrix proc~rotation_geomgrad->proc~rotation_matrix proc~r_free1 r_free1 interface~mfree->proc~r_free1 proc~r_free3 r_free3 interface~mfree->proc~r_free3 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~i_free2 i_free2 interface~mfree->proc~i_free2 proc~l_free1 l_free1 interface~mfree->proc~l_free1 proc~l_free2 l_free2 interface~mfree->proc~l_free2 proc~i_alloc3 i_alloc3 interface~mallocate->proc~i_alloc3 proc~l_alloc2 l_alloc2 interface~mallocate->proc~l_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~r_alloc2 r_alloc2 interface~mallocate->proc~r_alloc2 proc~l_alloc1 l_alloc1 interface~mallocate->proc~l_alloc1 proc~i_alloc2 i_alloc2 interface~mallocate->proc~i_alloc2 proc~elec_prop_d2d->proc~fatal_error proc~mu_elec_prop mu_elec_prop proc~elec_prop_d2d->proc~mu_elec_prop proc~damped_coulomb_kernel damped_coulomb_kernel proc~elec_prop_d2d->proc~damped_coulomb_kernel proc~elec_prop_m2d->proc~mu_elec_prop proc~q_elec_prop q_elec_prop proc~elec_prop_m2d->proc~q_elec_prop proc~quad_elec_prop quad_elec_prop proc~elec_prop_m2d->proc~quad_elec_prop proc~elec_prop_m2d->proc~damped_coulomb_kernel proc~fatal_error->proc~ommp_message proc~close_output close_output proc~fatal_error->proc~close_output proc~elec_prop_d2m->proc~fatal_error proc~elec_prop_d2m->proc~mu_elec_prop proc~elec_prop_d2m->proc~damped_coulomb_kernel proc~time_push->proc~fatal_error proc~mem_stat mem_stat proc~time_push->proc~mem_stat proc~create_tmat->proc~ommp_message proc~dipole_t dipole_T proc~create_tmat->proc~dipole_t proc~time_pull->proc~fatal_error proc~time_pull->proc~ommp_message proc~time_pull->proc~mem_stat proc~conjugate_gradient_solver->interface~mfree proc~conjugate_gradient_solver->interface~mallocate proc~conjugate_gradient_solver->proc~fatal_error proc~conjugate_gradient_solver->proc~ommp_message proc~jacobi_diis_solver->interface~mfree proc~jacobi_diis_solver->interface~mallocate proc~jacobi_diis_solver->proc~fatal_error proc~jacobi_diis_solver->proc~ommp_message proc~diis diis proc~jacobi_diis_solver->proc~diis proc~rmsvec rmsvec proc~jacobi_diis_solver->proc~rmsvec proc~rotation_matrix->proc~fatal_error proc~inversion_solver->interface~mfree proc~inversion_solver->interface~mallocate dgetrf dgetrf proc~inversion_solver->dgetrf dgetri dgetri proc~inversion_solver->dgetri dgemm dgemm proc~inversion_solver->dgemm proc~diis->interface~mfree proc~diis->interface~mallocate proc~makeb makeb proc~diis->proc~makeb dgesv dgesv proc~diis->dgesv proc~memory_init memory_init proc~i_alloc3->proc~memory_init proc~chk_alloc chk_alloc proc~i_alloc3->proc~chk_alloc proc~l_alloc2->proc~memory_init proc~l_alloc2->proc~chk_alloc proc~r_alloc3->proc~memory_init proc~r_alloc3->proc~chk_alloc proc~chk_free chk_free proc~r_free1->proc~chk_free proc~r_free3->proc~chk_free proc~i_free1->proc~chk_free proc~r_free2->proc~chk_free proc~i_free3->proc~chk_free proc~r_alloc1->proc~memory_init proc~r_alloc1->proc~chk_alloc proc~dipole_t->proc~damped_coulomb_kernel proc~screening_rules screening_rules proc~dipole_t->proc~screening_rules proc~i_alloc1->proc~memory_init proc~i_alloc1->proc~chk_alloc proc~r_alloc2->proc~memory_init proc~r_alloc2->proc~chk_alloc proc~i_free2->proc~chk_free proc~l_free1->proc~chk_free proc~l_free2->proc~chk_free proc~l_alloc1->proc~memory_init proc~l_alloc1->proc~chk_alloc proc~damped_coulomb_kernel->proc~fatal_error proc~coulomb_kernel coulomb_kernel proc~damped_coulomb_kernel->proc~coulomb_kernel proc~close_output->proc~ommp_message proc~mem_stat->proc~memory_init proc~i_alloc2->proc~memory_init proc~i_alloc2->proc~chk_alloc proc~chk_free->proc~fatal_error proc~chk_alloc->proc~fatal_error proc~screening_rules->proc~fatal_error proc~coulomb_kernel->proc~fatal_error

Called by

proc~~polelec_geomgrad~~CalledByGraph proc~polelec_geomgrad polelec_geomgrad proc~ommp_polelec_geomgrad ommp_polelec_geomgrad proc~ommp_polelec_geomgrad->proc~polelec_geomgrad proc~ommp_full_geomgrad ommp_full_geomgrad proc~ommp_full_geomgrad->proc~polelec_geomgrad proc~c_ommp_polelec_geomgrad C_ommp_polelec_geomgrad proc~c_ommp_polelec_geomgrad->proc~ommp_polelec_geomgrad proc~ommptest_totalqmmm_geomgrad ommptest_totalqmmm_geomgrad proc~ommptest_totalqmmm_geomgrad->proc~ommp_full_geomgrad proc~ommptest_fakeqm_internal_geomgrad ommptest_fakeqm_internal_geomgrad proc~ommptest_fakeqm_internal_geomgrad->proc~ommp_full_geomgrad proc~c_ommp_full_geomgrad C_ommp_full_geomgrad proc~c_ommp_full_geomgrad->proc~ommp_full_geomgrad proc~ommptest_fakeqm_linkatom_geomgrad ommptest_fakeqm_linkatom_geomgrad proc~ommptest_fakeqm_linkatom_geomgrad->proc~ommp_full_geomgrad

Contents