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mod_spin_prefactor

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External homogeneous electric field. Prefactor type 1 author: Marco Eckhoff, Alexander Knoll

Dependencies

Uses

module~~mod_spin_prefactor~~UsesGraph module~mod_spin_prefactor mod_spin_prefactor module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_precision mod_precision module~mod_spin_prefactor->module~mod_precision module~mod_feature_map_neighborlist->module~mod_precision 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_io mod_io module~mod_feature_map_neighborlist->module~mod_io module~mod_mpi mod_mpi module~mod_feature_map_neighborlist->module~mod_mpi module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_structures mod_structures module~mod_feature_map_neighborlist->module~mod_structures module~mod_throw mod_throw module~mod_feature_map_neighborlist->module~mod_throw module~mod_timer mod_timer module~mod_feature_map_neighborlist->module~mod_timer 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_abstract_cutoff_function->module~mod_precision module~mod_constants->module~mod_precision module~mod_constants->iso_c_binding module~mod_io->module~mod_precision module~mod_io->iso_fortran_env module~mod_optional_args mod_optional_args module~mod_io->module~mod_optional_args module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_io module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_throw 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_settings mod_settings module~mod_neighborlist->module~mod_settings module~mod_structures->module~mod_precision module~mod_structures->module~mod_constants module~mod_structures->module~mod_mpi module~mod_structures->module~mod_throw module~mod_array_helpers mod_array_helpers module~mod_structures->module~mod_array_helpers module~mod_linalg mod_linalg module~mod_structures->module~mod_linalg module~mod_periodic_table mod_periodic_table module~mod_structures->module~mod_periodic_table module~mod_structures_helper mod_structures_helper module~mod_structures->module~mod_structures_helper 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_throw->module~mod_mpi module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_timer->module~mod_precision module~mod_timer->module~mod_io module~mod_timer->module~mod_throw ieee_arithmetic ieee_arithmetic module~mod_timer->ieee_arithmetic module~mod_timer->module~mod_optional_args module~mod_array_helpers->module~mod_precision module~mod_array_helpers->module~mod_throw module~mod_dynamic_double_array->module~mod_precision module~mod_dynamic_double_array->module~mod_throw 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_precision module~mod_neighbor_grid->module~mod_mpi 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_precision module~mod_neighborlist_helper->module~mod_mpi module~mod_neighborlist_helper->module~mod_linalg module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_constants module~mod_periodic_table->module~mod_io module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_array_helpers module~mod_settings->module~mod_precision module~mod_settings->module~mod_constants module~mod_settings->module~mod_io module~mod_settings->module~mod_throw 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_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_cpu_vendor->iso_c_binding

Used By

module~~mod_spin_prefactor~~UsedByGraph module~mod_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_abstract_symmetry_function->module~mod_spin_prefactor module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_function module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function module~mod_element mod_element module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_radial_symmetry_function_2 module~mod_feature_calculator mod_feature_calculator module~mod_feature_calculator->module~mod_angular_symmetry_function_3 module~mod_feature_calculator->module~mod_angular_symmetry_function_8 module~mod_feature_calculator->module~mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_element module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_atomic_descriptor->module~mod_element module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_chain_features mod_chain_features module~mod_chain_features->module~mod_feature_calculator module~mod_dataloader_file mod_dataloader_file module~mod_dataloader_file->module~mod_feature_calculator module~mod_memory_estimation mod_memory_estimation module~mod_dataloader_file->module~mod_memory_estimation module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_dataset_statistics_chi_all_chunks->module~mod_feature_calculator module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_enforce_reading mod_enforce_reading module~mod_enforce_reading->module~mod_feature_calculator module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_feature_calculator_statistics->module~mod_feature_calculator module~mod_scalingdata mod_scalingdata module~mod_feature_calculator_statistics->module~mod_scalingdata module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_prediction_statistics mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_featuredata mod_featuredata module~mod_featuredata->module~mod_element module~mod_featuredata->module~mod_feature_calculator module~mod_global_features_helper mod_global_features_helper module~mod_global_features_helper->module~mod_feature_calculator module~mod_initialize mod_initialize module~mod_initialize->module~mod_element module~mod_initialize->module~mod_feature_calculator module~mod_two_body mod_two_body module~mod_initialize->module~mod_two_body module~mod_memory_estimation->module~mod_feature_calculator module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_feature_calculator module~mod_output_files_and_cost->module~mod_dataloader_file module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_cost_calculator mod_cost_calculator module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_output_files_and_cost_4g_short_range->module~mod_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file module~mod_predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_post_processing_2g_single_structure->module~mod_feature_calculator module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_feature_calculator module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_4g_single_structure mod_post_processing_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_chain_features module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_2g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_precalc_nl_deriv_features_single_chunk->module~mod_feature_calculator module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk->module~mod_memory_estimation module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_precompute_features_all_chunks->module~mod_featuredata module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_calc_atomic_properties module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_post_processing_2g_single_structure module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_feature_calculator module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_feature_calculator module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_predict_mode->module~mod_two_body module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_multiple_structures->module~mod_feature_calculator module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_predict_single_structure mod_predict_single_structure module~mod_predict_single_structure->module~mod_feature_calculator module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure->module~mod_two_body module~mod_prediction_statistics->module~mod_feature_calculator module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_runner_interface mod_runner_interface module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_two_body module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_feature_calculator module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings->module~mod_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_runner_interface_bindings->module~mod_two_body module~mod_scalingdata->module~mod_element module~mod_scalingdata->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch module~mod_train_4g_atomic_charges_structure_batch->module~mod_feature_calculator module~mod_train_4g_atomic_charges_structure_batch->module~mod_dataloader_file module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_feature_calculator module~mod_train_loop_4g_charges->module~mod_dataloader_file module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_feature_calculator module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_feature_calculator module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_feature_calculator module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_short_range module~mod_train_mode->module~mod_two_body module~mod_write_outfiles_training mod_write_outfiles_training module~mod_train_mode->module~mod_write_outfiles_training program~runner RuNNer program~runner->module~mod_feature_calculator program~runner->module~mod_dataloader_file program~runner->module~mod_initialize program~runner->module~mod_precompute_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_predict_mode program~runner->module~mod_train_mode module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_two_body module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_runner_interface module~mod_generic_interface mod_generic_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_generic_interface->module~mod_predict_single_structure module~mod_generic_interface->module~mod_runner_interface module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_runner_interface module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_two_body->module~mod_dataloader_file module~mod_write_outfiles->module~mod_initialize module~mod_write_outfiles_training->module~mod_write_outfiles

Procedures Summary

Name Type Description
calculate_spin_value Function
calc_m_x Function
calc_m_xx Function

Procedure Details

function calculate_spin_value

function calculate_spin_value( &
    modifier_name, &
    atomic_spin &
)

Arguments

  • modifier_name : character [in]– Name of the select spin modifier.
  • atomic_spin : real(DP) [in]– Atomic spin.

Called By

proc~~calculate_spin_value~~CalledByGraph proc~calculate_spin_value mod_spin_prefactor::calculate_spin_value proc~calc_m_x mod_spin_prefactor::calc_m_x proc~calc_m_x->proc~calculate_spin_value proc~calc_m_xx mod_spin_prefactor::calc_m_xx proc~calc_m_xx->proc~calculate_spin_value proc~prefactors_value_one_neighbor mod_abstract_symmetry_function::AbstractSymmetryFunction%prefactors_value_one_neighbor proc~prefactors_value_one_neighbor->proc~calculate_spin_value proc~prefactors_value_one_neighbor->proc~calc_m_x proc~prefactors_value_one_triplet mod_abstract_symmetry_function::AbstractSymmetryFunction%prefactors_value_one_triplet proc~prefactors_value_one_triplet->proc~calculate_spin_value proc~prefactors_value_one_triplet->proc~calc_m_xx none~prefactors_value mod_angular_symmetry_function_9::AngularSymmetryFunction9%prefactors_value none~prefactors_value->proc~prefactors_value_one_neighbor none~prefactors_value->proc~prefactors_value_one_triplet none~prefactors_value~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%prefactors_value none~prefactors_value~2->proc~prefactors_value_one_neighbor none~prefactors_value~2->proc~prefactors_value_one_triplet none~prefactors_value~3 mod_radial_symmetry_function_1::RadialSymmetryFunction1%prefactors_value none~prefactors_value~3->proc~prefactors_value_one_neighbor none~prefactors_value~3->proc~prefactors_value_one_triplet none~prefactors_value~4 mod_angular_symmetry_function_3::AngularSymmetryFunction3%prefactors_value none~prefactors_value~4->proc~prefactors_value_one_neighbor none~prefactors_value~4->proc~prefactors_value_one_triplet none~prefactors_value~5 mod_radial_symmetry_function_2::RadialSymmetryFunction2%prefactors_value none~prefactors_value~5->proc~prefactors_value_one_neighbor none~prefactors_value~5->proc~prefactors_value_one_triplet proc~ang_sf_3_value mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_value proc~ang_sf_3_value->none~prefactors_value~4 proc~ang_sf_8_value mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_value proc~ang_sf_8_value->none~prefactors_value~2 proc~ang_sf_9_value mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_value proc~ang_sf_9_value->none~prefactors_value proc~contrib2val mod_radial_symmetry_function_1::RadialSymmetryFunction1%contrib2val proc~contrib2val->none~prefactors_value~3 proc~contrib2val~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%contrib2val proc~contrib2val~2->none~prefactors_value~5 proc~deriv_wrt_one_neighbor_optionally_contrib2val mod_radial_symmetry_function_1::RadialSymmetryFunction1%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val->none~prefactors_value~3 proc~deriv_wrt_one_neighbor_optionally_contrib2val~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val~2->none~prefactors_value~5 proc~first_derivative_contribution_of_one_triplet mod_angular_symmetry_function_9::AngularSymmetryFunction9%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet->none~prefactors_value proc~first_derivative_contribution_of_one_triplet~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~2->none~prefactors_value~2 proc~first_derivative_contribution_of_one_triplet~3 mod_angular_symmetry_function_3::AngularSymmetryFunction3%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~3->none~prefactors_value~4

function calc_m_x

function calc_m_x( &
    modifier_name, &
    neighbor_list, &
    atomic_spins, &
    idx_neigh, &
    s_i &
)

Arguments

  • modifier_name : character [in]– Name of the select spin modifier.
  • neighbor_list : type(FeatureMapNeighborList) [in]– Neighbor list object for the central atom.
  • atomic_spins : real(DP) (dim: (:)) [in]– The atomic spin of all atoms in the structure.
  • idx_neigh : integer [in]– Idx of the neighbor in which we are interested.
  • s_i : real(DP) [in]– Spin value of the central atom i.

Called By

proc~~calc_m_x~~CalledByGraph proc~calc_m_x mod_spin_prefactor::calc_m_x proc~prefactors_value_one_neighbor mod_abstract_symmetry_function::AbstractSymmetryFunction%prefactors_value_one_neighbor proc~prefactors_value_one_neighbor->proc~calc_m_x none~prefactors_value mod_angular_symmetry_function_9::AngularSymmetryFunction9%prefactors_value none~prefactors_value->proc~prefactors_value_one_neighbor none~prefactors_value~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%prefactors_value none~prefactors_value~2->proc~prefactors_value_one_neighbor none~prefactors_value~3 mod_radial_symmetry_function_1::RadialSymmetryFunction1%prefactors_value none~prefactors_value~3->proc~prefactors_value_one_neighbor none~prefactors_value~4 mod_angular_symmetry_function_3::AngularSymmetryFunction3%prefactors_value none~prefactors_value~4->proc~prefactors_value_one_neighbor none~prefactors_value~5 mod_radial_symmetry_function_2::RadialSymmetryFunction2%prefactors_value none~prefactors_value~5->proc~prefactors_value_one_neighbor proc~ang_sf_3_value mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_value proc~ang_sf_3_value->none~prefactors_value~4 proc~ang_sf_8_value mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_value proc~ang_sf_8_value->none~prefactors_value~2 proc~ang_sf_9_value mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_value proc~ang_sf_9_value->none~prefactors_value proc~contrib2val mod_radial_symmetry_function_1::RadialSymmetryFunction1%contrib2val proc~contrib2val->none~prefactors_value~3 proc~contrib2val~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%contrib2val proc~contrib2val~2->none~prefactors_value~5 proc~deriv_wrt_one_neighbor_optionally_contrib2val mod_radial_symmetry_function_1::RadialSymmetryFunction1%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val->none~prefactors_value~3 proc~deriv_wrt_one_neighbor_optionally_contrib2val~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val~2->none~prefactors_value~5 proc~first_derivative_contribution_of_one_triplet mod_angular_symmetry_function_9::AngularSymmetryFunction9%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet->none~prefactors_value proc~first_derivative_contribution_of_one_triplet~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~2->none~prefactors_value~2 proc~first_derivative_contribution_of_one_triplet~3 mod_angular_symmetry_function_3::AngularSymmetryFunction3%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~3->none~prefactors_value~4

function calc_m_xx

function calc_m_xx( &
    modifier_name, &
    neighbor_list, &
    atomic_spins, &
    idx_neigh_1, &
    idx_neigh_2, &
    s_i &
)

Arguments

  • modifier_name : character [in]– Name of the select spin modifier.
  • neighbor_list : type(FeatureMapNeighborList) [in]– Neighbor list object for the central atom.
  • atomic_spins : real(DP) (dim: (:)) [in]– The atomic spin of all atoms in the structure.
  • idx_neigh_1 : integer [in]– Idx of the 1st neighbor in which we are interested.
  • idx_neigh_2 : integer [in]– Idx of the 2nd neighbor in which we are interested.
  • s_i : real(DP) [in]– Spin value of the central atom i.

Called By

proc~~calc_m_xx~~CalledByGraph proc~calc_m_xx mod_spin_prefactor::calc_m_xx proc~prefactors_value_one_triplet mod_abstract_symmetry_function::AbstractSymmetryFunction%prefactors_value_one_triplet proc~prefactors_value_one_triplet->proc~calc_m_xx none~prefactors_value mod_angular_symmetry_function_9::AngularSymmetryFunction9%prefactors_value none~prefactors_value->proc~prefactors_value_one_triplet none~prefactors_value~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%prefactors_value none~prefactors_value~2->proc~prefactors_value_one_triplet none~prefactors_value~3 mod_radial_symmetry_function_1::RadialSymmetryFunction1%prefactors_value none~prefactors_value~3->proc~prefactors_value_one_triplet none~prefactors_value~4 mod_angular_symmetry_function_3::AngularSymmetryFunction3%prefactors_value none~prefactors_value~4->proc~prefactors_value_one_triplet none~prefactors_value~5 mod_radial_symmetry_function_2::RadialSymmetryFunction2%prefactors_value none~prefactors_value~5->proc~prefactors_value_one_triplet proc~ang_sf_3_value mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_value proc~ang_sf_3_value->none~prefactors_value~4 proc~ang_sf_8_value mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_value proc~ang_sf_8_value->none~prefactors_value~2 proc~ang_sf_9_value mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_value proc~ang_sf_9_value->none~prefactors_value proc~contrib2val mod_radial_symmetry_function_1::RadialSymmetryFunction1%contrib2val proc~contrib2val->none~prefactors_value~3 proc~contrib2val~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%contrib2val proc~contrib2val~2->none~prefactors_value~5 proc~deriv_wrt_one_neighbor_optionally_contrib2val mod_radial_symmetry_function_1::RadialSymmetryFunction1%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val->none~prefactors_value~3 proc~deriv_wrt_one_neighbor_optionally_contrib2val~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val~2->none~prefactors_value~5 proc~first_derivative_contribution_of_one_triplet mod_angular_symmetry_function_9::AngularSymmetryFunction9%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet->none~prefactors_value proc~first_derivative_contribution_of_one_triplet~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~2->none~prefactors_value~2 proc~first_derivative_contribution_of_one_triplet~3 mod_angular_symmetry_function_3::AngularSymmetryFunction3%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~3->none~prefactors_value~4