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mod_featuredata

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Dependencies

Uses

module~~mod_featuredata~~UsesGraph module~mod_featuredata mod_featuredata module~mod_element mod_element module~mod_featuredata->module~mod_element module~mod_feature_calculator mod_feature_calculator module~mod_featuredata->module~mod_feature_calculator module~mod_genericfile mod_genericfile module~mod_featuredata->module~mod_genericfile module~mod_io mod_io module~mod_featuredata->module~mod_io module~mod_mpi mod_mpi module~mod_featuredata->module~mod_mpi module~mod_periodic_table mod_periodic_table module~mod_featuredata->module~mod_periodic_table module~mod_precision mod_precision module~mod_featuredata->module~mod_precision module~mod_throw mod_throw module~mod_featuredata->module~mod_throw module~mod_element->module~mod_io module~mod_element->module~mod_mpi module~mod_element->module~mod_periodic_table module~mod_element->module~mod_precision module~mod_element->module~mod_throw module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_arrays_init mod_arrays_init module~mod_element->module~mod_arrays_init module~mod_constants mod_constants module~mod_element->module~mod_constants module~mod_cutoff_function mod_cutoff_function module~mod_element->module~mod_cutoff_function 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_feature_map mod_feature_map module~mod_element->module~mod_feature_map module~mod_hash mod_hash module~mod_element->module~mod_hash module~mod_optional_args mod_optional_args module~mod_element->module~mod_optional_args module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_element->module~mod_radial_symmetry_function_2 module~mod_set_character mod_set_character module~mod_element->module~mod_set_character module~mod_set_integer mod_set_integer module~mod_element->module~mod_set_integer module~mod_feature_calculator->module~mod_element module~mod_feature_calculator->module~mod_io module~mod_feature_calculator->module~mod_mpi module~mod_feature_calculator->module~mod_periodic_table module~mod_feature_calculator->module~mod_precision module~mod_feature_calculator->module~mod_throw 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_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_feature_calculator->module~mod_cutoff_function module~mod_data_container mod_data_container module~mod_feature_calculator->module~mod_data_container module~mod_extrapolation_warning mod_extrapolation_warning module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_feature_calculator->module~mod_feature_map module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_feature_map_neighborlist 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_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_feature_calculator->module~mod_set_integer module~mod_settings mod_settings module~mod_feature_calculator->module~mod_settings module~mod_structures mod_structures module~mod_feature_calculator->module~mod_structures module~mod_timer mod_timer module~mod_feature_calculator->module~mod_timer module~mod_genericfile->module~mod_io module~mod_genericfile->module~mod_mpi module~mod_genericfile->module~mod_throw module~mod_io->module~mod_precision iso_fortran_env iso_fortran_env module~mod_io->iso_fortran_env module~mod_io->module~mod_optional_args module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_periodic_table->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 iso_c_binding iso_c_binding module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_throw->module~mod_io 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_sort mod_sort module~mod_throw->module~mod_sort module~mod_angular_symmetry_function_3->module~mod_periodic_table 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_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_hash 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_angular_symmetry_function_8->module~mod_periodic_table 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_feature_map_neighborlist module~mod_angular_symmetry_function_8->module~mod_hash 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_9->module~mod_periodic_table 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_feature_map_neighborlist module~mod_angular_symmetry_function_9->module~mod_hash 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_array_helpers->module~mod_precision module~mod_array_helpers->module~mod_throw module~mod_arrays_init->module~mod_precision module~mod_atomic_descriptor->module~mod_element module~mod_atomic_descriptor->module~mod_precision 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_io module~mod_cutoff_function->module~mod_precision module~mod_cutoff_function->module~mod_throw module~mod_abstract_cutoff_function mod_abstract_cutoff_function module~mod_cutoff_function->module~mod_abstract_cutoff_function 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_io module~mod_data_container->module~mod_precision module~mod_data_container->module~mod_throw module~mod_decorations->module~mod_io module~mod_decorations->module~mod_precision module~mod_decorations->module~mod_throw module~mod_dubious_feature_map_handler->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_decorations module~mod_dynamic_double_array mod_dynamic_double_array module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array module~mod_dynamic_int_array mod_dynamic_int_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_extrapolation_warning->module~mod_periodic_table module~mod_extrapolation_warning->module~mod_precision module~mod_extrapolation_warning->module~mod_throw module~mod_extrapolation_warning->iso_c_binding module~mod_abstract_warning mod_abstract_warning module~mod_extrapolation_warning->module~mod_abstract_warning module~mod_feature_map->module~mod_io 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_feature_map_neighborlist module~mod_feature_map->module~mod_hash module~mod_feature_map->module~mod_structures module~mod_sanitize mod_sanitize module~mod_feature_map->module~mod_sanitize module~mod_feature_map_neighborlist->module~mod_io 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_constants module~mod_feature_map_neighborlist->module~mod_structures module~mod_feature_map_neighborlist->module~mod_timer module~mod_feature_map_neighborlist->module~mod_abstract_cutoff_function module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_hash->module~mod_io module~mod_hash->module~mod_periodic_table module~mod_hash->module~mod_precision 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_feature_map_neighborlist module~mod_overlap_matrix->module~mod_structures module~mod_path->module~mod_io 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_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_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_hash 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_2->module~mod_periodic_table 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_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_hash 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_set_character->module~mod_throw module~mod_set_integer->module~mod_throw module~mod_settings->module~mod_io module~mod_settings->module~mod_periodic_table module~mod_settings->module~mod_precision module~mod_settings->module~mod_throw module~mod_settings->module~mod_constants 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_periodic_table 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_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_timer->module~mod_io module~mod_timer->module~mod_precision module~mod_timer->module~mod_throw module~mod_timer->module~mod_optional_args ieee_arithmetic ieee_arithmetic module~mod_timer->ieee_arithmetic module~mod_abstract_angular_symmetry_function->module~mod_periodic_table module~mod_abstract_angular_symmetry_function->module~mod_precision module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_angular_symmetry_function->module~mod_structures module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_cutoff_function->module~mod_precision module~mod_abstract_radial_symmetry_function->module~mod_precision module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist 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_io 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_feature_map_neighborlist 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_cpu_vendor->iso_c_binding module~mod_cutoff_function_cosine->module~mod_precision module~mod_cutoff_function_cosine->module~mod_constants module~mod_cutoff_function_cosine->module~mod_abstract_cutoff_function 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_dynamic_double_array->module~mod_precision module~mod_dynamic_double_array->module~mod_throw module~mod_fastmath->module~mod_precision 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_neighborlist->module~mod_io module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_settings module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_dynamic_double_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_sanitize->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_precision module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_settings 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_structures_helper module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighborlist_helper->module~mod_mpi module~mod_neighborlist_helper->module~mod_precision module~mod_neighborlist_helper->module~mod_linalg module~mod_spin_prefactor->module~mod_precision module~mod_spin_prefactor->module~mod_feature_map_neighborlist

Used By

module~~mod_featuredata~~UsedByGraph module~mod_featuredata mod_featuredata module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_featuredata program~runner RuNNer program~runner->module~mod_precompute_features_all_chunks

Derived Types Summary

Name Description
FeatureData

Procedures Summary

Name Type Description
constructor_feature_data Function
open_featuredata Subroutine
close_featuredata Subroutine
read_feature_data Subroutine
write_feature_data Subroutine
write_feature_data_binary Subroutine

Derived Types Details

type FeatureData

Components

  • name : character– The name of the file. – Inherited from GenericFile
  • path : character– The relative or absolute path to the file. – Inherited from GenericFile
  • iomsg : character– Inherited from GenericFile
  • fileunit : integer– Fortran file unit ID. -1 is the (invalid) default and has to be changed to an actual fileunit, preferably using new_unit in the intrinsic open() routine. – Inherited from GenericFile
  • ios : integer– I/O status. 0 is the default and indicates that no error has occurred. Any other value indicates an error. – Inherited from GenericFile

Type-Bound Procedures

Name Attributes Binding
check_ios public ⇒ check_ios
open public ⇒ open_featuredata
write public ⇒ write_feature_data
write_binary public ⇒ write_feature_data_binary
read public ⇒ read_feature_data
close public ⇒ close_featuredata

Inherits

type~~featuredata~~InheritsGraph type~featuredata FeatureData type~genericfile GenericFile type~featuredata->type~genericfile

Interface Details

interface FeatureData

Procedure Details

function constructor_feature_data

function constructor_feature_data( &
    filename, &
    path, &
    action &
)

Arguments

  • filename : character [in]– The name of the file.
  • path : character [in]– The relative path to the file on disk.
  • action : character [in]– action to be performed on file.

Called By

proc~~constructor_feature_data~~CalledByGraph proc~constructor_feature_data mod_featuredata::constructor_feature_data interface~featuredata mod_featuredata::FeatureData interface~featuredata->proc~constructor_feature_data

subroutine open_featuredata

subroutine open_featuredata( &
    self, &
    action &
)

Arguments

  • self : class(FeatureData) [inout]
  • action : character [in]– action to be performed on file.

subroutine close_featuredata

subroutine close_featuredata( &
    self &
)

Arguments

subroutine read_feature_data

subroutine read_feature_data( &
    self, &
    feature_calculator &
)

Arguments

subroutine write_feature_data

subroutine write_feature_data( &
    self, &
    struc_id, &
    struc_natoms, &
    features, &
    atomic_numbers, &
    nfeat &
)

Arguments

  • self : class(FeatureData) [in]
  • struc_id : integer (dim: (:)) [in]
  • struc_natoms : integer (dim: (:)) [in]– number of atoms of structures on process
  • features : real(DP) (dim: (:,:)) [in]– feature values of all structures on process max_nfeat x atoms on process
  • atomic_numbers : integer (dim: (:)) [in]
  • nfeat : integer (dim: (MAX_ELEM_NUM)) [in]– number of features for each element

subroutine write_feature_data_binary

subroutine write_feature_data_binary( &
    self &
)

Arguments