electrostatic_for_grad Subroutine

public subroutine electrostatic_for_grad(system, qm)

Uses

  • proc~~electrostatic_for_grad~~UsesGraph proc~electrostatic_for_grad electrostatic_for_grad module~mod_electrostatics mod_electrostatics proc~electrostatic_for_grad->module~mod_electrostatics module~mod_memory mod_memory proc~electrostatic_for_grad->module~mod_memory module~mod_electrostatics->module~mod_memory module~mod_profiling mod_profiling module~mod_electrostatics->module~mod_profiling module~mod_adjacency_mat mod_adjacency_mat module~mod_electrostatics->module~mod_adjacency_mat module~mod_topology mod_topology module~mod_electrostatics->module~mod_topology module~mod_io mod_io module~mod_electrostatics->module~mod_io module~mod_constants mod_constants module~mod_electrostatics->module~mod_constants module~fmmlib_interface fmmlib_interface module~mod_electrostatics->module~fmmlib_interface 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_profiling->module~mod_memory module~mod_profiling->module~mod_io module~mod_profiling->module~mod_constants module~mod_adjacency_mat->module~mod_memory module~mod_topology->module~mod_memory module~mod_topology->module~mod_adjacency_mat module~mod_io->module~mod_constants module~mod_constants->iso_c_binding module~fmmlib_interface->module~mod_constants module~mod_tree mod_tree module~fmmlib_interface->module~mod_tree module~mod_ribtree mod_ribtree module~fmmlib_interface->module~mod_ribtree module~mod_harmonics mod_harmonics module~fmmlib_interface->module~mod_harmonics module~mod_fmm_utils mod_fmm_utils module~fmmlib_interface->module~mod_fmm_utils module~mod_fmm mod_fmm module~fmmlib_interface->module~mod_fmm module~mod_octatree mod_octatree module~fmmlib_interface->module~mod_octatree module~mod_tree->module~mod_adjacency_mat module~mod_tree->module~mod_constants module~mod_tree->module~mod_fmm_utils module~mod_ribtree->module~mod_profiling module~mod_ribtree->module~mod_constants module~mod_ribtree->module~mod_tree module~mod_ribtree->module~mod_fmm_utils module~mod_harmonics->module~mod_constants module~mod_harmonics->module~mod_fmm_utils module~mod_fmm_utils->module~mod_constants module~mod_fmm->module~mod_constants module~mod_fmm->module~mod_tree module~mod_fmm->module~mod_harmonics module~mod_fmm->module~mod_fmm_utils module~mod_octatree->module~mod_profiling module~mod_octatree->module~mod_constants module~mod_octatree->module~mod_tree module~mod_octatree->module~mod_fmm_utils

Computes the electrostatic quantities (that means nuclear-MM
interaction terms) needed to perform a gradient calculation. Computes: (1) GEF on nuclei at polarizable sites (2) EF, GEF, HEF of nuclei at static sites (3) EF of whole MM system at QM sites

Arguments

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

Calls

proc~~electrostatic_for_grad~~CallsGraph proc~electrostatic_for_grad electrostatic_for_grad interface~mallocate mallocate proc~electrostatic_for_grad->interface~mallocate proc~field_d2e field_D2E proc~electrostatic_for_grad->proc~field_d2e proc~q_elec_prop q_elec_prop proc~electrostatic_for_grad->proc~q_elec_prop proc~field_m2e field_M2E proc~electrostatic_for_grad->proc~field_m2e proc~coulomb_kernel coulomb_kernel proc~electrostatic_for_grad->proc~coulomb_kernel proc~r_alloc1 r_alloc1 interface~mallocate->proc~r_alloc1 proc~r_alloc3 r_alloc3 interface~mallocate->proc~r_alloc3 proc~i_alloc2 i_alloc2 interface~mallocate->proc~i_alloc2 proc~i_alloc1 i_alloc1 interface~mallocate->proc~i_alloc1 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~field_d2e->proc~coulomb_kernel proc~fatal_error fatal_error proc~field_d2e->proc~fatal_error proc~mu_elec_prop mu_elec_prop proc~field_d2e->proc~mu_elec_prop proc~field_m2e->proc~q_elec_prop proc~field_m2e->proc~coulomb_kernel proc~field_m2e->proc~mu_elec_prop proc~quad_elec_prop quad_elec_prop proc~field_m2e->proc~quad_elec_prop proc~coulomb_kernel->proc~fatal_error proc~memory_init memory_init proc~r_alloc1->proc~memory_init proc~chk_alloc chk_alloc proc~r_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~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_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~ommp_message ommp_message proc~fatal_error->proc~ommp_message proc~close_output close_output proc~fatal_error->proc~close_output proc~chk_alloc->proc~fatal_error proc~close_output->proc~ommp_message

Called by

proc~~electrostatic_for_grad~~CalledByGraph proc~electrostatic_for_grad electrostatic_for_grad proc~c_ommp_prepare_qm_ele_grd C_ommp_prepare_qm_ele_grd proc~c_ommp_prepare_qm_ele_grd->proc~electrostatic_for_grad

Contents