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mod_sum_out

Lines: 205 | Visibility: private

Provide an interface to the energy.out file which contains total energy predictions of all structures in the dataset. author: Alexander Knoll

Dependencies

Uses

module~~mod_sum_out~~UsesGraph module~mod_sum_out mod_sum_out module~mod_dynamic_int_array mod_dynamic_int_array module~mod_sum_out->module~mod_dynamic_int_array module~mod_genericfile mod_genericfile module~mod_sum_out->module~mod_genericfile module~mod_io mod_io module~mod_sum_out->module~mod_io module~mod_mpi mod_mpi module~mod_sum_out->module~mod_mpi module~mod_precision mod_precision module~mod_sum_out->module~mod_precision module~mod_storage_container mod_storage_container module~mod_sum_out->module~mod_storage_container module~mod_string mod_string module~mod_sum_out->module~mod_string module~mod_throw mod_throw module~mod_sum_out->module~mod_throw 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_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 iso_c_binding iso_c_binding module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_storage_container->module~mod_dynamic_int_array module~mod_storage_container->module~mod_io module~mod_storage_container->module~mod_mpi module~mod_storage_container->module~mod_string mod_property_list mod_property_list module~mod_storage_container->mod_property_list module~mod_abstract_property_list mod_abstract_property_list module~mod_storage_container->module~mod_abstract_property_list module~mod_sort mod_sort module~mod_storage_container->module~mod_sort module~mod_string->module~mod_precision 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_throw->module~mod_sort module~mod_abstract_property_list->module~mod_dynamic_int_array module~mod_abstract_property_list->module~mod_mpi module~mod_abstract_property_list->module~mod_string module~mod_abstract_property_list->module~mod_throw module~mod_abstract_property_list->module~mod_optional_args module~mod_dynamic_int_array_2d mod_dynamic_int_array_2d module~mod_abstract_property_list->module~mod_dynamic_int_array_2d module~mod_dynamic_string_array mod_dynamic_string_array module~mod_abstract_property_list->module~mod_dynamic_string_array module~mod_sort->module~mod_precision module~mod_dynamic_int_array_2d->module~mod_mpi module~mod_dynamic_string_array->module~mod_string

Used By

module~~mod_sum_out~~UsedByGraph module~mod_sum_out mod_sum_out module~mod_write_outfiles mod_write_outfiles module~mod_write_outfiles->module~mod_sum_out module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_write_outfiles module~mod_write_outfiles_training mod_write_outfiles_training module~mod_write_outfiles_training->module~mod_write_outfiles module~mod_cost_calculator mod_cost_calculator module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_write_outfiles_training module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_loop_short_range mod_train_loop_short_range 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 module~mod_output_files_and_cost mod_output_files_and_cost 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_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_cost_calculator module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_short_range->module~mod_cost_calculator 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

Derived Types Summary

Name Description
SumOut A class for writing a file containing the sum of properties in a results class object.

Procedures Summary

Name Type Description
constructor_sum_out Function Construct a new SumOut object.
add_container Subroutine
write_sum_out Subroutine Write contents of all stored containers to a file. Before calling this routine, containers must...

Derived Types Details

type SumOut

A class for writing a file containing the sum of properties in a results class object.

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
  • containers : type(StorageContainerPtr) (dim: (:))
  • num_containers : integer
  • tot_num_containers : integer
  • lsum_container : logical (dim: (:))

Type-Bound Procedures

Name Attributes Binding
open public ⇒ open_abstract_file
close public ⇒ close_abstract_file
check_ios public ⇒ check_ios
write public ⇒ write_sum_out
add_container public ⇒ add_container

Inherits

type~~sumout~~InheritsGraph type~sumout SumOut type~genericfile GenericFile type~sumout->type~genericfile type~storagecontainerptr StorageContainerPtr type~sumout->type~storagecontainerptr containers type~storagecontainer StorageContainer type~storagecontainerptr->type~storagecontainer ptr PropertyListInt PropertyListInt type~storagecontainer->PropertyListInt int PropertyListReal PropertyListReal type~storagecontainer->PropertyListReal real

Interface Details

interface SumOut

Procedure Details

function constructor_sum_out

function constructor_sum_out( &
    filename, &
    path, &
    action, &
    tot_num_containers &
)

Construct a new SumOut object.

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.
  • tot_num_containers : integer [in]– The total number of containers that will be added through `add_container`.

Called By

proc~~constructor_sum_out~~CalledByGraph proc~constructor_sum_out mod_sum_out::constructor_sum_out interface~sumout mod_sum_out::SumOut interface~sumout->proc~constructor_sum_out

subroutine add_container

subroutine add_container( &
    self, &
    cont, &
    lsum &
)

Arguments

Called By

proc~~add_container~~CalledByGraph proc~add_container mod_sum_out::SumOut%add_container proc~write_outfiles mod_write_outfiles::write_outfiles proc~write_outfiles->proc~add_container proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~write_outfiles proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member program~runner RuNNer program~runner->proc~predict_mode proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges 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_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range

subroutine write_sum_out

subroutine write_sum_out( &
    self, &
    tag_to_sum, &
    tag_to_write, &
    labels_sum_property, &
    sum_conversion_factor, &
    indices, &
    tag_to_divide, &
    break_col &
)

Write contents of all stored containers to a file.

Before calling this routine, containers must be added to the object via add_container.

Arguments

  • self : class(SumOut) [inout]
  • tag_to_sum : integer [in]
  • tag_to_write : integer [in]
  • labels_sum_property : type(String) (dim: (:)) [in]
  • sum_conversion_factor : real(DP) [in]
  • indices : integer (dim: (:)) [in]
  • tag_to_divide : integer [in]
  • break_col : integer [in]