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mod_cutoff_function_hard

Lines: 42 | Visibility: private

Hard cutoff function, value is 1 inside cutoff, and zero outside. author: Moritz R. Schaefer

Dependencies

Uses

module~~mod_cutoff_function_hard~~UsesGraph module~mod_cutoff_function_hard mod_cutoff_function_hard module~mod_abstract_cutoff_function mod_abstract_cutoff_function module~mod_cutoff_function_hard->module~mod_abstract_cutoff_function module~mod_precision mod_precision module~mod_cutoff_function_hard->module~mod_precision module~mod_abstract_cutoff_function->module~mod_precision iso_c_binding iso_c_binding module~mod_precision->iso_c_binding iso_fortran_env iso_fortran_env module~mod_precision->iso_fortran_env

Used By

module~~mod_cutoff_function_hard~~UsedByGraph module~mod_cutoff_function_hard mod_cutoff_function_hard module~mod_cutoff_function mod_cutoff_function module~mod_cutoff_function->module~mod_cutoff_function_hard module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_3->module~mod_cutoff_function module~mod_feature_map mod_feature_map module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function 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_angular_symmetry_function_8 mod_angular_symmetry_function_8 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_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_cutoff_function module~mod_angular_symmetry_function_9->module~mod_feature_map 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_dataloader_file mod_dataloader_file module~mod_dataloader_file->module~mod_cutoff_function module~mod_feature_calculator mod_feature_calculator 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_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_dataset_statistics_chi_all_chunks->module~mod_cutoff_function module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_feature_calculator module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_element mod_element module~mod_element->module~mod_cutoff_function module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_feature_map module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_element->module~mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_cutoff_function 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_element module~mod_feature_calculator->module~mod_feature_map module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_cutoff_function module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator 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_feature_calculator_statistics mod_feature_calculator_statistics module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_initialize mod_initialize module~mod_initialize->module~mod_cutoff_function 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_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_cutoff_function module~mod_runner_interface mod_runner_interface module~mod_lammps_interface->module~mod_runner_interface module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_cutoff_function module~mod_output_files_and_cost->module~mod_dataloader_file module~mod_output_files_and_cost->module~mod_feature_calculator module~mod_cost_calculator mod_cost_calculator module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_predict_multiple_structures 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_cutoff_function module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator 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_short_range mod_output_files_and_cost_4g_short_range module~mod_output_files_and_cost_4g_short_range->module~mod_cutoff_function module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file module~mod_output_files_and_cost_4g_short_range->module~mod_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator 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_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_feature_map module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_cutoff_function module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precalc_coulomb_matrix_all_chunks->module~mod_feature_calculator 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_cutoff_function module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk->module~mod_feature_calculator 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_cutoff_function module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_featuredata mod_featuredata 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_cutoff_function module~mod_precompute_global_features_all_chunks->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator 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_feature_calculator_statistics module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_cutoff_function module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_all_chunks->module~mod_feature_calculator module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_cutoff_function module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_cutoff_function module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_feature_calculator module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_two_body module~mod_enforce_reading mod_enforce_reading module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_prediction_statistics->module~mod_cutoff_function module~mod_prediction_statistics->module~mod_feature_calculator module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_radial_symmetry_function_1->module~mod_cutoff_function module~mod_radial_symmetry_function_1->module~mod_feature_map 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_2->module~mod_cutoff_function module~mod_radial_symmetry_function_2->module~mod_feature_map 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_runner_interface->module~mod_cutoff_function module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_two_body module~mod_runner_interface_bindings->module~mod_cutoff_function module~mod_runner_interface_bindings->module~mod_feature_calculator module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_runner_interface_bindings->module~mod_two_body module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_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_global_features_helper mod_global_features_helper module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_cutoff_function module~mod_train_loop_4g_charges->module~mod_dataloader_file module~mod_train_loop_4g_charges->module~mod_feature_calculator 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_cost_calculator module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_cutoff_function module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_train_loop_atomic_property->module~mod_feature_calculator 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_cost_calculator module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_cutoff_function module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_feature_calculator 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_cost_calculator module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures 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_cutoff_function module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_feature_calculator 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_all_chunks module~mod_train_mode->module~mod_predict_ee4g_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_train_mode->module~mod_dataset_statistics module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_write_outfiles_training mod_write_outfiles_training module~mod_train_mode->module~mod_write_outfiles_training module~mod_two_body->module~mod_cutoff_function module~mod_two_body->module~mod_dataloader_file program~runner RuNNer program~runner->module~mod_cutoff_function program~runner->module~mod_dataloader_file program~runner->module~mod_feature_calculator 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 program~runner->module~mod_two_body module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix program~runner->module~mod_calculate_coulomb_matrix module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_atomic_descriptor->module~mod_element module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_chain_features mod_chain_features module~mod_chain_features->module~mod_feature_calculator module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics->module~mod_feature_calculator module~mod_enforce_reading->module~mod_feature_calculator 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->module~mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features 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_feature_calculator_statistics->module~mod_feature_calculator module~mod_scalingdata mod_scalingdata module~mod_feature_calculator_statistics->module~mod_scalingdata module~mod_featuredata->module~mod_element module~mod_featuredata->module~mod_feature_calculator module~mod_generic_interface->module~mod_runner_interface module~mod_predict_single_structure mod_predict_single_structure module~mod_generic_interface->module~mod_predict_single_structure module~mod_global_features_helper->module~mod_feature_calculator module~mod_memory_estimation->module~mod_feature_calculator 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->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_two_body 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_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_multiple_structures->module~mod_feature_calculator module~mod_predict_multiple_structures->module~mod_two_body 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_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_calculator 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->module~mod_feature_calculator module~mod_predict_single_structure->module~mod_two_body module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure 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->module~mod_dataloader_file module~mod_train_4g_atomic_charges_structure_batch->module~mod_feature_calculator module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator 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_write_outfiles->module~mod_initialize module~smod_atom_overlap smod_atom_overlap module~smod_atom_overlap->module~mod_overlap_matrix module~smod_cache smod_cache module~smod_cache->module~mod_overlap_matrix module~smod_constructor smod_constructor module~smod_constructor->module~mod_overlap_matrix module~smod_eigenval_and_vectors smod_eigenval_and_vectors module~smod_eigenval_and_vectors->module~mod_overlap_matrix module~smod_first_derivative smod_first_derivative module~smod_first_derivative->module~mod_overlap_matrix module~smod_original smod_original module~smod_original->module~mod_overlap_matrix module~smod_smooth smod_smooth module~smod_smooth->module~mod_overlap_matrix module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_write_outfiles_training->module~mod_write_outfiles

Derived Types Summary

Name Description
CutoffFunctionHard The cutoff function usually used for the overlap matrix.

Procedures Summary

Name Type Description
constructor_wrapper Function Construct a FeatureMapPtr object containing a reference to a RadialSymmetryFunction2 object.
constructor_cutoff_function_hard Function Construct a new CutoffFunctionHard object. It's value is 1._DP first and second derivative...
cutoff_hard_value Subroutine Dummy Cutoff function, value is one.
first_derivative Subroutine Dummy Cutoff function, first derivative is zero.

Derived Types Details

type CutoffFunctionHard

The cutoff function usually used for the overlap matrix.

Components

Type-Bound Procedures

Name Attributes Binding
value public ⇒ cutoff_hard_value
first_derivative public ⇒ first_derivative

Inherits

type~~cutofffunctionhard~~InheritsGraph type~cutofffunctionhard CutoffFunctionHard type~abstractcutofffunction AbstractCutoffFunction type~cutofffunctionhard->type~abstractcutofffunction

Interface Details

interface CutoffFunctionHard

Procedure Details

function constructor_wrapper

function constructor_wrapper( &
    cutoff_radius &
)

Construct a FeatureMapPtr object containing a reference to a RadialSymmetryFunction2 object.

Arguments

  • cutoff_radius : real(DP) [in]

Called By

proc~~constructor_wrapper~8~~CalledByGraph proc~constructor_wrapper~8 mod_cutoff_function_hard::constructor_wrapper interface~cutofffunctionhard mod_cutoff_function_hard::CutoffFunctionHard interface~cutofffunctionhard->proc~constructor_wrapper~8

function constructor_cutoff_function_hard

function constructor_cutoff_function_hard( &
    cutoff_radius &
)

Construct a new CutoffFunctionHard object. It's value is 1._DP first and second derivative are zero.

Arguments

  • cutoff_radius : real(DP) [in]

Called By

proc~~constructor_cutoff_function_hard~~CalledByGraph proc~constructor_cutoff_function_hard mod_cutoff_function_hard::constructor_cutoff_function_hard proc~constructor_wrapper~8 mod_cutoff_function_hard::constructor_wrapper proc~constructor_wrapper~8->proc~constructor_cutoff_function_hard interface~cutofffunctionhard mod_cutoff_function_hard::CutoffFunctionHard interface~cutofffunctionhard->proc~constructor_wrapper~8

subroutine cutoff_hard_value

subroutine cutoff_hard_value( &
    self, &
    rij, &
    value &
)

Dummy Cutoff function, value is one.

Arguments

subroutine first_derivative

subroutine first_derivative( &
    self, &
    rij, &
    value, &
    derivative &
)

Dummy Cutoff function, first derivative is zero.

Arguments

  • self : class(CutoffFunctionHard) [in]
  • rij : real(DP) [in]
  • value : real(DP) [out]
  • derivative : real(DP) [out]