mod_cross_matrix
Lines: 46 |
Visibility: public
This module stores and manipulates "cross matrices".
A cross matrix is sparse, symmetric. Non zero elements can only appear in the k-th column and row.
An nxn cross matrix can be stored in a vector of length n.
/ 0 0 a 0 \
| 0 0 b 0 |
| a b c d |
\ 0 0 d 0 /
author: Moritz Gubler
Dependencies
Uses
module~~mod_cross_matrix~~UsesGraph
module~mod_cross_matrix
mod_cross_matrix
module~mod_linalg
mod_linalg
module~mod_cross_matrix->module~mod_linalg
module~mod_precision
mod_precision
module~mod_cross_matrix->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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Used By
module~~mod_cross_matrix~~UsedByGraph
module~mod_cross_matrix
mod_cross_matrix
module~mod_training_charge_equilibration
mod_training_charge_equilibration
module~mod_training_charge_equilibration->module~mod_cross_matrix
module~mod_calculate_coulomb_matrix
mod_calculate_coulomb_matrix
module~mod_calculate_coulomb_matrix->module~mod_training_charge_equilibration
module~mod_dataset_statistics
mod_dataset_statistics
module~mod_dataset_statistics->module~mod_training_charge_equilibration
module~mod_dataset_statistics_chi_all_chunks
mod_dataset_statistics_chi_all_chunks
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_global_feature_calculator
mod_global_feature_calculator
module~mod_global_feature_calculator->module~mod_training_charge_equilibration
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_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_cost_calculator
mod_cost_calculator
module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator
module~mod_precalc_coulomb_matrix_all_chunks
mod_precalc_coulomb_matrix_all_chunks
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_structure_batch_iterator
mod_structure_batch_iterator
module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator
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_qeq_feature_calculator
mod_qeq_feature_calculator
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_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_loop_4g_charges
mod_train_loop_4g_charges
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_initialize
mod_initialize
module~mod_train_loop_4g_charges->module~mod_initialize
module~mod_train_loop_4g_charges->module~mod_cost_calculator
module~mod_train_mode
mod_train_mode
module~mod_train_mode->module~mod_training_charge_equilibration
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_global_feature_calculator
module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks
module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures
module~mod_train_mode->module~mod_qeq_feature_calculator
module~mod_train_mode->module~mod_train_loop_4g_charges
module~mod_ee4g_feature_calculator
mod_ee4g_feature_calculator
module~mod_train_mode->module~mod_ee4g_feature_calculator
module~mod_feature_map_scaling_all_chunks
mod_feature_map_scaling_all_chunks
module~mod_train_mode->module~mod_feature_map_scaling_all_chunks
module~mod_train_mode->module~mod_initialize
module~mod_predict_ee4g_feature_calculator_multiple_structures
mod_predict_ee4g_feature_calculator_multiple_structures
module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures
module~mod_predict_qeq_feature_calculator_multiple_structures
mod_predict_qeq_feature_calculator_multiple_structures
module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures
module~mod_train_loop_short_range
mod_train_loop_short_range
module~mod_train_mode->module~mod_train_loop_short_range
module~mod_train_loop_atomic_property
mod_train_loop_atomic_property
module~mod_train_mode->module~mod_train_loop_atomic_property
module~mod_predict_all_chunks
mod_predict_all_chunks
module~mod_train_mode->module~mod_predict_all_chunks
module~mod_write_outfiles_training
mod_write_outfiles_training
module~mod_train_mode->module~mod_write_outfiles_training
module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator
module~mod_enforce_reading
mod_enforce_reading
module~mod_enforce_reading->module~mod_global_feature_calculator
module~mod_feature_map_scaling_all_chunks->module~mod_global_feature_calculator
module~mod_feature_map_scaling_all_chunks->module~mod_qeq_feature_calculator
module~mod_feature_map_scaling_all_chunks->module~mod_ee4g_feature_calculator
module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator
module~mod_global_features_helper
mod_global_features_helper
module~mod_global_features_helper->module~mod_global_feature_calculator
module~mod_initialize->module~mod_qeq_feature_calculator
module~mod_initialize->module~mod_ee4g_feature_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_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_precompute_global_features_all_chunks
mod_precompute_global_features_all_chunks
module~mod_precompute_global_features_all_chunks->module~mod_qeq_feature_calculator
module~mod_precompute_global_features_all_chunks->module~mod_ee4g_feature_calculator
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_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_ee4g_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator
module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_ee4g_feature_calculator
module~mod_predict_mode
mod_predict_mode
module~mod_predict_mode->module~mod_qeq_feature_calculator
module~mod_predict_mode->module~mod_ee4g_feature_calculator
module~mod_predict_mode->module~mod_enforce_reading
module~mod_predict_mode->module~mod_initialize
module~mod_predict_multiple_structures
mod_predict_multiple_structures
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_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_runner_interface_bindings
mod_runner_interface_bindings
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_runner_interface_bindings->module~mod_initialize
module~mod_evaluate_4g_single_structure
mod_evaluate_4g_single_structure
module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure
module~mod_runner_interface
mod_runner_interface
module~mod_runner_interface_bindings->module~mod_runner_interface
module~mod_structure_batch_iterator->module~mod_global_feature_calculator
module~mod_structure_batch_iterator->module~mod_global_features_helper
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_loop_short_range->module~mod_ee4g_feature_calculator
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_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_output_files_and_cost
mod_output_files_and_cost
module~mod_train_loop_short_range->module~mod_output_files_and_cost
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_cost_calculator
program~runner
RuNNer
program~runner->module~mod_calculate_coulomb_matrix
program~runner->module~mod_qeq_feature_calculator
program~runner->module~mod_train_mode
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
module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator
module~mod_lammps_interface
mod_lammps_interface
module~mod_lammps_interface->module~mod_runner_interface_bindings
module~mod_lammps_interface->module~mod_runner_interface
module~mod_output_files_and_cost->module~mod_ee4g_feature_calculator
module~mod_output_files_and_cost->module~mod_predict_multiple_structures
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_global_features_helper
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_predict_multiple_structures->module~mod_ee4g_feature_calculator
module~mod_predict_multiple_structures->module~mod_structure_batch_iterator
module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure
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->module~mod_ee4g_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_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_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_predict_all_chunks->module~mod_predict_multiple_structures
module~mod_write_outfiles_training->module~mod_write_outfiles
module~mod_cost_calculator->module~mod_write_outfiles_training
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Derived Types Summary
Name
Description
CrossMatrix
Data type that stores and manipulates cross matrices. See the module documentation for more infos.
Procedures Summary
Name
Type
Description
multiply
Function
Matrix vector multiplication of a cross matrix
multiply_element
Function
Get element of matrix vector multiplication of a cross matrix.
set_matrix
Subroutine
Construct the cross matrix based on the vector representation of th row/ clolumn. author: Moriz...
Derived Types Details
type CrossMatrix
Data type that stores and manipulates cross matrices. See the module documentation for more infos.
Components
cmatrix :
real (DP) (dim: (:))
n :
integer
i_star :
integer
Type-Bound Procedures
Name
Attributes
Binding
set_matrix
public
⇒ set_matrix
multiply
public
⇒ multiply
multiply_element
public
⇒ multiply_element
Inherited By
type~~crossmatrix~~InheritedByGraph
type~crossmatrix
CrossMatrix
type~trainingchargeequilibrator
TrainingChargeEquilibrator
type~trainingchargeequilibrator->type~crossmatrix
da_dr
type~qeqfeaturecalculator
QEqFeatureCalculator
type~qeqfeaturecalculator->type~trainingchargeequilibrator
qeq
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Procedure Details
function multiply
function multiply ( & self, & vector &)
Matrix vector multiplication of a cross matrix
Arguments
self :
class (CrossMatrix ) [in]
vector :
real (DP) (dim: (self%n)) [in]
Called By
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function multiply_element
function multiply_element ( & self, & vector, & element_index &)
Get element of matrix vector multiplication of a cross matrix.
Arguments
self :
class (CrossMatrix ) [in]
vector :
real (DP) (dim: (self%n)) [in]
element_index :
integer [in]– Vector that is used to calculated matrix vector product of cross matrix
subroutine set_matrix
subroutine set_matrix ( & self, & cmatrix, & n, & i_star &)
Construct the cross matrix based on the vector representation of th row/ clolumn.
author: Moriz
Column/ row containing the non zero elements
Arguments
self :
class (CrossMatrix ) [out]
cmatrix :
real (dp) (dim: (n)) [in]– Dimensionality of matrix
n :
integer [in]
i_star :
integer [in]– Cross matrix represented as a vector
Called By
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