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mod_evaluate_electrostatics_3g_single_structure

Lines: 52 | Visibility: private

Routines for third-generation (3G) model predictions. author: Alexander Knoll Calculate all contributions to the 3G electrostatic energies, forces, and lattice strain arising from environment-dependent charges.

This routine calculates $$$ \frac{\partial E_{\mathrm{elec}}}{\partial Q} \frac{\partial Q}{\partial G}$ \frac{\partial G}{\partial R}$ $$$ for a third generation (3G) potential. Please see the docstring of evaluate_electrostatics_3g_part_1 for a more detailed explanations of the math.

Dependencies

Uses

module~~mod_evaluate_electrostatics_3g_single_structure~~UsesGraph module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_abstract_electrostatics mod_abstract_electrostatics module~mod_evaluate_electrostatics_3g_single_structure->module~mod_abstract_electrostatics module~mod_chain_features mod_chain_features module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_feature_calculator mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_map_neighborlist module~mod_mpi mod_mpi module~mod_evaluate_electrostatics_3g_single_structure->module~mod_mpi module~mod_precision mod_precision module~mod_evaluate_electrostatics_3g_single_structure->module~mod_precision module~mod_throw mod_throw module~mod_evaluate_electrostatics_3g_single_structure->module~mod_throw module~mod_timer mod_timer module~mod_evaluate_electrostatics_3g_single_structure->module~mod_timer module~mod_abstract_electrostatics->module~mod_precision module~mod_structures mod_structures module~mod_abstract_electrostatics->module~mod_structures module~mod_chain_features->module~mod_feature_calculator module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_chain_features->module~mod_precision module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_mpi module~mod_feature_calculator->module~mod_precision module~mod_feature_calculator->module~mod_throw module~mod_feature_calculator->module~mod_timer module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_feature_calculator->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_feature_calculator->module~mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_angular_symmetry_function_9 module~mod_array_helpers mod_array_helpers module~mod_feature_calculator->module~mod_array_helpers module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_cutoff_function mod_cutoff_function module~mod_feature_calculator->module~mod_cutoff_function module~mod_data_container mod_data_container module~mod_feature_calculator->module~mod_data_container module~mod_element mod_element module~mod_feature_calculator->module~mod_element module~mod_extrapolation_warning mod_extrapolation_warning module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_feature_map mod_feature_map module~mod_feature_calculator->module~mod_feature_map module~mod_io mod_io module~mod_feature_calculator->module~mod_io module~mod_optional_args mod_optional_args module~mod_feature_calculator->module~mod_optional_args module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_path mod_path module~mod_feature_calculator->module~mod_path module~mod_periodic_table mod_periodic_table module~mod_feature_calculator->module~mod_periodic_table module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_set_integer mod_set_integer module~mod_feature_calculator->module~mod_set_integer module~mod_settings mod_settings module~mod_feature_calculator->module~mod_settings module~mod_feature_calculator->module~mod_structures module~mod_feature_map_neighborlist->module~mod_mpi module~mod_feature_map_neighborlist->module~mod_precision module~mod_feature_map_neighborlist->module~mod_throw module~mod_feature_map_neighborlist->module~mod_timer module~mod_abstract_cutoff_function mod_abstract_cutoff_function module~mod_feature_map_neighborlist->module~mod_abstract_cutoff_function module~mod_constants mod_constants module~mod_feature_map_neighborlist->module~mod_constants module~mod_feature_map_neighborlist->module~mod_io module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_feature_map_neighborlist->module~mod_structures module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 iso_c_binding iso_c_binding module~mod_precision->iso_c_binding iso_fortran_env iso_fortran_env module~mod_precision->iso_fortran_env module~mod_throw->module~mod_mpi module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_throw->module~mod_io module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_timer->module~mod_precision module~mod_timer->module~mod_throw ieee_arithmetic ieee_arithmetic module~mod_timer->ieee_arithmetic module~mod_timer->module~mod_io module~mod_timer->module~mod_optional_args module~mod_abstract_cutoff_function->module~mod_precision module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_precision module~mod_angular_symmetry_function_3->module~mod_throw module~mod_angular_symmetry_function_3->module~mod_constants module~mod_angular_symmetry_function_3->module~mod_cutoff_function module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_angular_symmetry_function_3->module~mod_periodic_table module~mod_angular_symmetry_function_3->module~mod_structures module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_fastmath mod_fastmath module~mod_angular_symmetry_function_3->module~mod_fastmath module~mod_hash mod_hash module~mod_angular_symmetry_function_3->module~mod_hash module~mod_angular_symmetry_function_8->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_8->module~mod_precision module~mod_angular_symmetry_function_8->module~mod_throw module~mod_angular_symmetry_function_8->module~mod_constants module~mod_angular_symmetry_function_8->module~mod_cutoff_function module~mod_angular_symmetry_function_8->module~mod_feature_map module~mod_angular_symmetry_function_8->module~mod_periodic_table module~mod_angular_symmetry_function_8->module~mod_structures module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_8->module~mod_hash module~mod_angular_symmetry_function_9->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_9->module~mod_precision module~mod_angular_symmetry_function_9->module~mod_throw module~mod_angular_symmetry_function_9->module~mod_constants module~mod_angular_symmetry_function_9->module~mod_cutoff_function module~mod_angular_symmetry_function_9->module~mod_feature_map module~mod_angular_symmetry_function_9->module~mod_periodic_table module~mod_angular_symmetry_function_9->module~mod_structures module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_9->module~mod_fastmath module~mod_angular_symmetry_function_9->module~mod_hash module~mod_array_helpers->module~mod_precision module~mod_array_helpers->module~mod_throw module~mod_atomic_descriptor->module~mod_precision module~mod_atomic_descriptor->module~mod_element module~mod_atomic_descriptor->module~mod_structures module~mod_constants->module~mod_precision module~mod_constants->iso_c_binding module~mod_cutoff_function->module~mod_precision module~mod_cutoff_function->module~mod_throw module~mod_cutoff_function->module~mod_abstract_cutoff_function module~mod_cutoff_function->module~mod_io module~mod_cutoff_function_cosine mod_cutoff_function_cosine module~mod_cutoff_function->module~mod_cutoff_function_cosine module~mod_cutoff_function_hard mod_cutoff_function_hard module~mod_cutoff_function->module~mod_cutoff_function_hard module~mod_cutoff_function_hypertangent mod_cutoff_function_hypertangent module~mod_cutoff_function->module~mod_cutoff_function_hypertangent module~mod_cutoff_function_hypertangent_approx mod_cutoff_function_hypertangent_approx module~mod_cutoff_function->module~mod_cutoff_function_hypertangent_approx module~mod_cutoff_function_null mod_cutoff_function_null module~mod_cutoff_function->module~mod_cutoff_function_null module~mod_cutoff_function_polynomial mod_cutoff_function_polynomial module~mod_cutoff_function->module~mod_cutoff_function_polynomial module~mod_cutoff_function_vdw mod_cutoff_function_vdw module~mod_cutoff_function->module~mod_cutoff_function_vdw module~mod_data_container->module~mod_precision module~mod_data_container->module~mod_throw module~mod_data_container->module~mod_io module~mod_element->module~mod_mpi module~mod_element->module~mod_precision module~mod_element->module~mod_throw module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_constants module~mod_element->module~mod_cutoff_function module~mod_element->module~mod_feature_map module~mod_element->module~mod_io module~mod_element->module~mod_optional_args module~mod_element->module~mod_periodic_table module~mod_element->module~mod_radial_symmetry_function_2 module~mod_element->module~mod_set_integer module~mod_arrays_init mod_arrays_init module~mod_element->module~mod_arrays_init module~mod_decorations mod_decorations module~mod_element->module~mod_decorations module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_element->module~mod_dubious_feature_map_handler module~mod_element->module~mod_hash module~mod_set_character mod_set_character module~mod_element->module~mod_set_character module~mod_extrapolation_warning->module~mod_precision module~mod_extrapolation_warning->module~mod_throw module~mod_extrapolation_warning->iso_c_binding module~mod_extrapolation_warning->module~mod_periodic_table module~mod_abstract_warning mod_abstract_warning module~mod_extrapolation_warning->module~mod_abstract_warning module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_precision module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map->module~mod_io module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_hash module~mod_sanitize mod_sanitize module~mod_feature_map->module~mod_sanitize module~mod_io->module~mod_precision module~mod_io->iso_fortran_env module~mod_io->module~mod_optional_args module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_io module~mod_neighborlist->module~mod_settings module~mod_neighborlist->module~mod_structures module~mod_dynamic_double_array mod_dynamic_double_array module~mod_neighborlist->module~mod_dynamic_double_array module~mod_dynamic_int_array mod_dynamic_int_array module~mod_neighborlist->module~mod_dynamic_int_array module~mod_neighbor_grid mod_neighbor_grid module~mod_neighborlist->module~mod_neighbor_grid module~mod_neighborlist_helper mod_neighborlist_helper module~mod_neighborlist->module~mod_neighborlist_helper module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_precision module~mod_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_feature_map module~mod_overlap_matrix->module~mod_structures module~mod_path->module~mod_io module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_array_helpers module~mod_periodic_table->module~mod_constants module~mod_periodic_table->module~mod_io module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_precision module~mod_radial_symmetry_function_1->module~mod_throw module~mod_radial_symmetry_function_1->module~mod_cutoff_function module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_radial_symmetry_function_1->module~mod_io module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_structures module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_hash module~mod_radial_symmetry_function_2->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_precision module~mod_radial_symmetry_function_2->module~mod_throw module~mod_radial_symmetry_function_2->module~mod_cutoff_function module~mod_radial_symmetry_function_2->module~mod_feature_map module~mod_radial_symmetry_function_2->module~mod_periodic_table module~mod_radial_symmetry_function_2->module~mod_structures module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_function module~mod_radial_symmetry_function_2->module~mod_hash module~mod_set_integer->module~mod_throw module~mod_settings->module~mod_precision module~mod_settings->module~mod_throw module~mod_settings->module~mod_constants module~mod_settings->module~mod_io module~mod_settings->module~mod_periodic_table module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_sort->module~mod_precision module~mod_structures->module~mod_mpi module~mod_structures->module~mod_precision module~mod_structures->module~mod_throw module~mod_structures->module~mod_array_helpers module~mod_structures->module~mod_constants module~mod_structures->module~mod_periodic_table module~mod_linalg mod_linalg module~mod_structures->module~mod_linalg module~mod_structures_helper mod_structures_helper module~mod_structures->module~mod_structures_helper module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_angular_symmetry_function->module~mod_precision module~mod_abstract_angular_symmetry_function->module~mod_periodic_table module~mod_abstract_angular_symmetry_function->module~mod_structures module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_radial_symmetry_function->module~mod_precision module~mod_abstract_radial_symmetry_function->module~mod_structures module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_symmetry_function->module~mod_precision module~mod_abstract_symmetry_function->module~mod_throw module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_abstract_symmetry_function->module~mod_io module~mod_abstract_symmetry_function->module~mod_structures module~mod_electric_field_prefactor mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_electric_field_prefactor module~mod_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function->module~mod_spin_prefactor module~mod_arrays_init->module~mod_precision module~mod_cpu_vendor->iso_c_binding module~mod_cutoff_function_cosine->module~mod_precision module~mod_cutoff_function_cosine->module~mod_abstract_cutoff_function module~mod_cutoff_function_cosine->module~mod_constants module~mod_cutoff_function_hard->module~mod_precision module~mod_cutoff_function_hard->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent->module~mod_precision module~mod_cutoff_function_hypertangent->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent_approx->module~mod_precision module~mod_cutoff_function_hypertangent_approx->module~mod_abstract_cutoff_function module~mod_cutoff_function_null->module~mod_precision module~mod_cutoff_function_null->module~mod_throw module~mod_cutoff_function_null->module~mod_abstract_cutoff_function module~mod_cutoff_function_polynomial->module~mod_precision module~mod_cutoff_function_polynomial->module~mod_abstract_cutoff_function module~mod_cutoff_function_polynomial->module~mod_fastmath module~mod_cutoff_function_vdw->module~mod_precision module~mod_cutoff_function_vdw->module~mod_abstract_cutoff_function module~mod_decorations->module~mod_precision module~mod_decorations->module~mod_throw module~mod_decorations->module~mod_io module~mod_dubious_feature_map_handler->module~mod_precision module~mod_dubious_feature_map_handler->module~mod_throw module~mod_dubious_feature_map_handler->module~mod_io module~mod_dubious_feature_map_handler->module~mod_decorations module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array module~mod_dubious_feature_map_handler->module~mod_dynamic_int_array module~mod_dynamic_line_array mod_dynamic_line_array module~mod_dubious_feature_map_handler->module~mod_dynamic_line_array module~mod_dynamic_double_array->module~mod_precision module~mod_dynamic_double_array->module~mod_throw module~mod_fastmath->module~mod_precision module~mod_hash->module~mod_precision module~mod_hash->module~mod_io module~mod_hash->module~mod_periodic_table module~mod_linalg->module~mod_precision module~mod_linalg->module~mod_throw module~mod_linalg->module~mod_settings module~cublas_wrapper cublas_wrapper module~mod_linalg->module~cublas_wrapper module~mod_neighbor_grid->module~mod_mpi module~mod_neighbor_grid->module~mod_precision module~mod_neighbor_grid->module~mod_dynamic_int_array module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighbor_grid->module~mod_structures_helper module~mod_neighborlist_helper->module~mod_mpi module~mod_neighborlist_helper->module~mod_precision module~mod_neighborlist_helper->module~mod_linalg module~mod_sanitize->module~mod_throw module~mod_set_character->module~mod_throw module~mod_structures_helper->module~mod_precision module~mod_structures_helper->module~mod_linalg module~cublas_wrapper->iso_c_binding module~cublas_wrapper->module~mod_settings module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_precision module~mod_electric_field_prefactor->module~mod_settings module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_spin_prefactor->module~mod_precision

Used By

module~~mod_evaluate_electrostatics_3g_single_structure~~UsedByGraph module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_evaluate_electrostatics_3g_single_structure module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure mod_predict_single_structure module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_generic_interface mod_generic_interface module~mod_generic_interface->module~mod_predict_single_structure module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_short_range program~runner RuNNer program~runner->module~mod_predict_mode program~runner->module~mod_train_mode

Procedures Summary

Name Type Description
calculate_electrostatics_3g_single_structure_part_1 Subroutine This routine evaluates an electrostatic calculator for a single structure based on given...
calculate_electrostatics_3g_single_structure_part_2 Subroutine

Procedure Details

subroutine calculate_electrostatics_3g_single_structure_part_1

subroutine calculate_electrostatics_3g_single_structure_part_1( &
    num_atoms, &
    pos, &
    total_charge, &
    lattice, &
    lperiodic, &
    calculate_forces, &
    calculate_d_energy_d_strain, &
    atomic_charges, &
    elec_calc &
)

This routine evaluates an electrostatic calculator for a single structure based on given atomic charges to calculate the total energy, as well as force and d_energy_d_strain contributions.

For a third generation (3G) potential, the total energy is \(E_{\mathrm{total}(R, Q(R))} = E_{\mathrm{short}(R)} + E_{\mathrm{elec}(R, Q(R))}\). This routine handles the second part of that sum. As one can see, the 3G electrostatic forces \(\frac{\mathrm{d} E}{\mathrm{d} R}\) are a function of both the Cartesian coordinates \(R\) and the environment-dependent charges \(Q(R)\). In mathematical terms: $$$ \frac{\mathrm{d} E_{\mathrm{elec}}}{\mathrm{d} R} = & \frac{\partial E_{\mathrm{elec}}}{\partial R} & + \frac{\partial E_{\mathrm{elec}}}{\partial Q} \frac{\partial Q}{\partial R} $$$ This routine only handles the first part of that chain rule.

Arguments

  • num_atoms : integer [in]– The total number of atoms in the system. Note that the evaluation of electrostatics is only possible for the whole structure, not a piece of it (e.g. when a structure was split over multiple processes).
  • pos : real(DP) (dim: (3,num_atoms)) [in]– The Cartesian coordinates of all atoms.
  • total_charge : real(DP) [in]– The total charge of the structure. For a periodic structure, this must be zero.
  • lattice : real(DP) (dim: (3,3)) [in]– The cell vectors of the structure.
  • lperiodic : logical [in]– Whether the structure is periodic or not. For a non-periodic structure, elec_calc must be a `PairwiseElectrostaticsCalculator`.
  • calculate_forces : logical [in]– Whether the electrostatic force contributions will be calculated.
  • calculate_d_energy_d_strain : logical [in]– Whether the electrostatic contributions to the lattice strain are calculated.
  • atomic_charges : real(DP) (dim: (num_atoms)) [inout]– The charge of each atom. Please note that these will always be projected on the total charge constraint hypersurface before electrostratics are evaluated.
  • elec_calc : class(AbstractElectrostaticsCalculator) [inout]– A electrostatics calculator thas has already been initialized for the given structure.

Called By

proc~~calculate_electrostatics_3g_single_structure_part_1~~CalledByGraph proc~calculate_electrostatics_3g_single_structure_part_1 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_1 proc~post_processing_3g_single_structure_electrostatics mod_post_processing_3g_single_structure::post_processing_3g_single_structure_electrostatics proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~calculate_electrostatics_3g_single_structure_part_1 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_3g_single_structure_electrostatics proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~predict_multiple_structures proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~predict_multiple_structures proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode

subroutine calculate_electrostatics_3g_single_structure_part_2

subroutine calculate_electrostatics_3g_single_structure_part_2( &
    num_atoms, &
    num_local_atoms, &
    num_total_atoms, &
    atom_offset_on_process, &
    calculate_forces, &
    calculate_d_energy_d_strain, &
    neighbor_lists, &
    feature_calculator, &
    d_atomic_charges_d_features, &
    de_dq, &
    de_dq_sum, &
    forces, &
    d_energy_d_strain &
)

Arguments

  • num_atoms : integer [in]– The total number of atoms in the structure that reside on this process. This is the sum of the local atoms belonging to this MPI process and the ghost atoms which are copies of local atoms from other MPI processes that build up the neighbor list of owned local atoms.
  • num_local_atoms : integer [in]– The number of atoms owned by this MPI process.
  • num_total_atoms : integer [in]– The total number of local atoms across all MPI processes. This is simply the actual number of atoms in the structure.
  • atom_offset_on_process : integer [in]– The id on process for all local atoms.
  • calculate_forces : logical [in]– Whether forces are calculated.
  • calculate_d_energy_d_strain : logical [in]– Whether lattice strain contributions are calculated.
  • neighbor_lists : type(FeatureMapNeighborList) (dim: (:)) [in]– A list containing at the least the neighbor list used by the given `feature_calculator`.
  • feature_calculator : type(FeatureCalculator) [in]– An evaluated feature calculator containing all derivatives dG/dxyz for the features of the atomic charges.
  • d_atomic_charges_d_features : real(DP) (dim: (maxval(feature_calculator%elements%num_features),num_local_atoms)) [in]– The derivatives of the atomic charges with respect to the input features of the model that was used to predict them.
  • de_dq : real(DP) (dim: (num_atoms)) [inout]– The derivative of the electrostatic energy with respect to the charge of all atoms on this process (local and ghost). This is the result of a previous call to an electrostatics calculator. Note that this will be projected to the total charge constraint hypersurface.
  • de_dq_sum : real(DP) [in]– The sum of `de_dq` across all processes.
  • forces : real(DP) (dim: (3,num_atoms)) [inout]– The calculated force contributions of the environment-dependent atomic charges will be added to this array for all local and ghost atoms on this process. This array will usually already contain the force contributions arising from the direct derivative of the electrostatic energy with respect to the Cartesian coordinates.
  • d_energy_d_strain : real(DP) (dim: (3,3)) [inout]– The calculated strain contributions of the environment-dependent atomic charges will be added to this array. See `forces` for details.

Called By

proc~~calculate_electrostatics_3g_single_structure_part_2~~CalledByGraph proc~calculate_electrostatics_3g_single_structure_part_2 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_2 proc~post_processing_3g_single_structure_electrostatics mod_post_processing_3g_single_structure::post_processing_3g_single_structure_electrostatics proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~calculate_electrostatics_3g_single_structure_part_2 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_3g_single_structure_electrostatics proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~predict_multiple_structures proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~predict_multiple_structures proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode