Lines: 56 |
Visibility: private
Various routines to calculate the outer product using optimized BLAS routines.
author: Moritz R. Schaefer
Dependencies
Uses
module~~mod_outer_product~~UsesGraph
module~mod_outer_product
mod_outer_product
module~mod_linalg
mod_linalg
module~mod_outer_product->module~mod_linalg
module~mod_precision
mod_precision
module~mod_outer_product->module~mod_precision
module~mod_linalg->module~mod_precision
module~cublas_wrapper
cublas_wrapper
module~mod_linalg->module~cublas_wrapper
module~mod_settings
mod_settings
module~mod_linalg->module~mod_settings
module~mod_throw
mod_throw
module~mod_linalg->module~mod_throw
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~cublas_wrapper->iso_c_binding
module~cublas_wrapper->module~mod_settings
module~mod_settings->module~mod_precision
module~mod_settings->module~mod_throw
module~mod_constants
mod_constants
module~mod_settings->module~mod_constants
module~mod_cpu_vendor
mod_cpu_vendor
module~mod_settings->module~mod_cpu_vendor
module~mod_io
mod_io
module~mod_settings->module~mod_io
module~mod_periodic_table
mod_periodic_table
module~mod_settings->module~mod_periodic_table
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_mpi
mod_mpi
module~mod_throw->module~mod_mpi
module~mod_sort
mod_sort
module~mod_throw->module~mod_sort
module~mod_constants->module~mod_precision
module~mod_constants->iso_c_binding
module~mod_cpu_vendor->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_periodic_table->module~mod_precision
module~mod_periodic_table->module~mod_throw
module~mod_periodic_table->module~mod_constants
module~mod_periodic_table->module~mod_io
module~mod_array_helpers
mod_array_helpers
module~mod_periodic_table->module~mod_array_helpers
module~mod_sort->module~mod_precision
module~mod_array_helpers->module~mod_precision
module~mod_array_helpers->module~mod_throw
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Module
Submodule
Submodule
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Function
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Program
Program
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descended from. Dashed arrows point from a module or program unit to
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Used By
module~~mod_outer_product~~UsedByGraph
module~mod_outer_product
mod_outer_product
module~mod_ee4g_feature_calculator
mod_ee4g_feature_calculator
module~mod_ee4g_feature_calculator->module~mod_outer_product
module~mod_global_feature_calculator
mod_global_feature_calculator
module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator
module~mod_ewald_summation
mod_ewald_summation
module~mod_ewald_summation->module~mod_outer_product
module~mod_pppm
mod_pppm
module~mod_pppm->module~mod_outer_product
module~mod_pppm->module~mod_ewald_summation
module~mod_evaluate_4g_single_structure
mod_evaluate_4g_single_structure
module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator
module~mod_feature_map_scaling_all_chunks
mod_feature_map_scaling_all_chunks
module~mod_feature_map_scaling_all_chunks->module~mod_ee4g_feature_calculator
module~mod_feature_map_scaling_all_chunks->module~mod_global_feature_calculator
module~mod_qeq_feature_calculator
mod_qeq_feature_calculator
module~mod_feature_map_scaling_all_chunks->module~mod_qeq_feature_calculator
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_ee4g_feature_calculator
module~mod_initialize->module~mod_ewald_summation
module~mod_initialize->module~mod_pppm
module~mod_initialize->module~mod_qeq_feature_calculator
module~mod_output_files_and_cost
mod_output_files_and_cost
module~mod_output_files_and_cost->module~mod_ee4g_feature_calculator
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_post_processing_4g_single_structure
mod_post_processing_4g_single_structure
module~mod_post_processing_4g_single_structure->module~mod_ee4g_feature_calculator
module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure
module~mod_post_processing_wrapper_single_structure
mod_post_processing_wrapper_single_structure
module~mod_post_processing_wrapper_single_structure->module~mod_ee4g_feature_calculator
module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure
module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure
module~mod_global_features_helper
mod_global_features_helper
module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper
module~mod_precompute_global_features_all_chunks
mod_precompute_global_features_all_chunks
module~mod_precompute_global_features_all_chunks->module~mod_ee4g_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_qeq_feature_calculator
module~mod_predict_qeq_feature_calculator_multiple_structures
mod_predict_qeq_feature_calculator_multiple_structures
module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures
module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_ee4g_feature_calculator
module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator
module~mod_predict_mode
mod_predict_mode
module~mod_predict_mode->module~mod_ee4g_feature_calculator
module~mod_predict_mode->module~mod_initialize
module~mod_predict_mode->module~mod_predict_multiple_structures
module~mod_predict_mode->module~mod_qeq_feature_calculator
module~mod_write_outfiles
mod_write_outfiles
module~mod_predict_mode->module~mod_write_outfiles
module~mod_enforce_reading
mod_enforce_reading
module~mod_predict_mode->module~mod_enforce_reading
module~mod_predict_multiple_structures->module~mod_ee4g_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_single_structure
mod_predict_single_structure
module~mod_predict_single_structure->module~mod_ee4g_feature_calculator
module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure
module~mod_runner_interface
mod_runner_interface
module~mod_runner_interface->module~mod_ee4g_feature_calculator
module~mod_train_loop_short_range
mod_train_loop_short_range
module~mod_train_loop_short_range->module~mod_ee4g_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_predict_ee4g_feature_calculator_multiple_structures
module~mod_train_loop_short_range->module~mod_global_feature_calculator
module~mod_train_loop_short_range->module~mod_qeq_feature_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_loop_short_range->module~mod_global_features_helper
module~mod_output_files_and_cost_4g_short_range
mod_output_files_and_cost_4g_short_range
module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range
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_mode
mod_train_mode
module~mod_train_mode->module~mod_ee4g_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_predict_ee4g_feature_calculator_multiple_structures
module~mod_train_mode->module~mod_train_loop_short_range
module~mod_training_charge_equilibration
mod_training_charge_equilibration
module~mod_train_mode->module~mod_training_charge_equilibration
module~mod_dataset_statistics
mod_dataset_statistics
module~mod_train_mode->module~mod_dataset_statistics
module~mod_dataset_statistics_chi_all_chunks
mod_dataset_statistics_chi_all_chunks
module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks
module~mod_train_mode->module~mod_global_feature_calculator
module~mod_precalc_coulomb_matrix_all_chunks
mod_precalc_coulomb_matrix_all_chunks
module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks
module~mod_predict_4g_charges_training_qeq_multiple_structures
mod_predict_4g_charges_training_qeq_multiple_structures
module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures
module~mod_predict_all_chunks
mod_predict_all_chunks
module~mod_train_mode->module~mod_predict_all_chunks
module~mod_train_mode->module~mod_qeq_feature_calculator
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_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_training_charge_equilibration->module~mod_ewald_summation
program~runner
RuNNer
program~runner->module~mod_ee4g_feature_calculator
program~runner->module~mod_initialize
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_qeq_feature_calculator
module~mod_calculate_coulomb_matrix->module~mod_training_charge_equilibration
module~mod_dataset_statistics->module~mod_training_charge_equilibration
module~mod_dataset_statistics_chi_all_chunks->module~mod_training_charge_equilibration
module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics
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_global_feature_calculator->module~mod_training_charge_equilibration
module~mod_lammps_interface
mod_lammps_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_4g_charges
mod_output_files_and_cost_4g_charges
module~mod_output_files_and_cost_4g_charges->module~mod_training_charge_equilibration
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_precalc_coulomb_matrix_all_chunks->module~mod_training_charge_equilibration
module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_training_qeq_multiple_structures
module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_training_charge_equilibration
module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator
module~mod_predict_all_chunks->module~mod_predict_multiple_structures
module~mod_predict_qeq_feature_calculator_single_structure
mod_predict_qeq_feature_calculator_single_structure
module~mod_predict_qeq_feature_calculator_single_structure->module~mod_training_charge_equilibration
module~mod_predict_qeq_feature_calculator_single_structure->module~mod_qeq_feature_calculator
module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration
module~mod_qeq_feature_calculator->module~mod_global_feature_calculator
module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure
module~mod_runner_interface_bindings->module~mod_initialize
module~mod_runner_interface_bindings->module~mod_runner_interface
module~mod_runner_interface_bindings->module~mod_qeq_feature_calculator
module~mod_runner_interface_bindings->module~mod_enforce_reading
module~mod_runner_interface_bindings->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_training_charge_equilibration
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_train_loop_4g_charges->module~mod_initialize
module~mod_train_loop_4g_charges->module~mod_training_charge_equilibration
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->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_write_outfiles->module~mod_initialize
module~mod_enforce_reading->module~mod_global_feature_calculator
module~mod_global_features_helper->module~mod_global_feature_calculator
module~mod_output_files_and_cost_4g_short_range->module~mod_global_feature_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_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_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_global_feature_calculator
module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_qeq_feature_calculator_single_structure
module~mod_predict_4g_no_force_trick_single_structure->module~mod_qeq_feature_calculator
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_4g_short_range_training_qeq_multiple_structures->module~mod_global_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_global_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_qeq_feature_calculator
module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator
module~mod_structure_batch_iterator->module~mod_global_feature_calculator
module~mod_structure_batch_iterator->module~mod_global_features_helper
module~mod_write_outfiles_training->module~mod_write_outfiles
module~mod_cost_calculator->module~mod_write_outfiles_training
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Procedures Summary
Interface Details
interface outer_productProcedure Details
function outer_product_real
function outer_product_real ( &)
Compute outer product of two real vectors using BLAS DGER routine.
This computes outer_prod = u * v^T using optimized BLAS operations.
Arguments
u :
real (DP) (dim: (n)) [in]
n :
integer [in]
v :
real (DP) (dim: (m)) [in]
m :
integer [in]
Called By
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function outer_product_int
function outer_product_int ( &)
Compute outer product of two integer vectors using manual loops.
Arguments
u :
integer (dim: (n)) [in]
n :
integer [in]
v :
integer (dim: (m)) [in]
m :
integer [in]
Called By
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function outer_product_real_with_itself
function outer_product_real_with_itself ( &)
Compute outer product of a real vector with itself using BLAS.
Arguments
u :
real (DP) (dim: (n)) [in]
n :
integer [in]
Called By
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function outer_product_int_with_itself
function outer_product_int_with_itself ( &)
Compute outer product of an integer vector with itself using manual loops.
Arguments
u :
integer (dim: (n)) [in]
n :
integer [in]
Called By
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function outer_product_real_assumed_shape
function outer_product_real_assumed_shape ( &)
Wrapper for real vectors with assumed shape.
Arguments
u :
real (DP) (dim: (:)) [in]
v :
real (DP) (dim: (:)) [in]
Called By
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function outer_product_int_assumed_shape
function outer_product_int_assumed_shape ( &)
Wrapper for integer vectors with assumed shape.
Arguments
u :
integer (dim: (:)) [in]
v :
integer (dim: (:)) [in]
Called By
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