Lines: 261 |
Visibility: private
Implements the ee4GFeatureCalculator
Author: Moritz R. Schaefer
Dependencies
Uses
module~~mod_ee4g_feature_calculator~~UsesGraph
module~mod_ee4g_feature_calculator
mod_ee4g_feature_calculator
module~mod_constants
mod_constants
module~mod_ee4g_feature_calculator->module~mod_constants
module~mod_feature_map_neighborlist
mod_feature_map_neighborlist
module~mod_ee4g_feature_calculator->module~mod_feature_map_neighborlist
module~mod_global_feature_calculator
mod_global_feature_calculator
module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator
module~mod_inputnn
mod_inputnn
module~mod_ee4g_feature_calculator->module~mod_inputnn
module~mod_io
mod_io
module~mod_ee4g_feature_calculator->module~mod_io
module~mod_outer_product
mod_outer_product
module~mod_ee4g_feature_calculator->module~mod_outer_product
module~mod_path
mod_path
module~mod_ee4g_feature_calculator->module~mod_path
module~mod_periodic_table
mod_periodic_table
module~mod_ee4g_feature_calculator->module~mod_periodic_table
module~mod_precision
mod_precision
module~mod_ee4g_feature_calculator->module~mod_precision
module~mod_settings
mod_settings
module~mod_ee4g_feature_calculator->module~mod_settings
module~mod_sort
mod_sort
module~mod_ee4g_feature_calculator->module~mod_sort
module~mod_structures
mod_structures
module~mod_ee4g_feature_calculator->module~mod_structures
module~mod_throw
mod_throw
module~mod_ee4g_feature_calculator->module~mod_throw
module~mod_constants->module~mod_precision
iso_c_binding
iso_c_binding
module~mod_constants->iso_c_binding
module~mod_feature_map_neighborlist->module~mod_constants
module~mod_feature_map_neighborlist->module~mod_io
module~mod_feature_map_neighborlist->module~mod_precision
module~mod_feature_map_neighborlist->module~mod_structures
module~mod_feature_map_neighborlist->module~mod_throw
module~mod_abstract_cutoff_function
mod_abstract_cutoff_function
module~mod_feature_map_neighborlist->module~mod_abstract_cutoff_function
module~mod_mpi
mod_mpi
module~mod_feature_map_neighborlist->module~mod_mpi
module~mod_neighborlist
mod_neighborlist
module~mod_feature_map_neighborlist->module~mod_neighborlist
module~mod_timer
mod_timer
module~mod_feature_map_neighborlist->module~mod_timer
module~mod_global_feature_calculator->module~mod_io
module~mod_global_feature_calculator->module~mod_periodic_table
module~mod_global_feature_calculator->module~mod_precision
module~mod_global_feature_calculator->module~mod_structures
module~mod_global_feature_calculator->module~mod_throw
module~mod_data_container
mod_data_container
module~mod_global_feature_calculator->module~mod_data_container
module~mod_free
mod_free
module~mod_global_feature_calculator->module~mod_free
module~mod_global_atomic_descriptor
mod_global_atomic_descriptor
module~mod_global_feature_calculator->module~mod_global_atomic_descriptor
module~mod_global_feature_statistics
mod_global_feature_statistics
module~mod_global_feature_calculator->module~mod_global_feature_statistics
module~mod_optional_args
mod_optional_args
module~mod_global_feature_calculator->module~mod_optional_args
module~mod_statistics_container
mod_statistics_container
module~mod_global_feature_calculator->module~mod_statistics_container
module~mod_training_charge_equilibration
mod_training_charge_equilibration
module~mod_global_feature_calculator->module~mod_training_charge_equilibration
module~mod_inputnn->module~mod_io
module~mod_inputnn->module~mod_throw
module~mod_abstract_broadcast_file
mod_abstract_broadcast_file
module~mod_inputnn->module~mod_abstract_broadcast_file
module~mod_inputnn->module~mod_mpi
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_outer_product->module~mod_precision
module~mod_linalg
mod_linalg
module~mod_outer_product->module~mod_linalg
module~mod_path->module~mod_io
module~mod_periodic_table->module~mod_constants
module~mod_periodic_table->module~mod_io
module~mod_periodic_table->module~mod_precision
module~mod_periodic_table->module~mod_throw
module~mod_array_helpers
mod_array_helpers
module~mod_periodic_table->module~mod_array_helpers
module~mod_precision->iso_c_binding
module~mod_precision->iso_fortran_env
module~mod_settings->module~mod_constants
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_cpu_vendor
mod_cpu_vendor
module~mod_settings->module~mod_cpu_vendor
module~mod_sort->module~mod_precision
module~mod_structures->module~mod_constants
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_linalg
module~mod_structures->module~mod_mpi
module~mod_structures_helper
mod_structures_helper
module~mod_structures->module~mod_structures_helper
module~mod_throw->module~mod_io
module~mod_throw->module~mod_precision
module~mod_throw->module~mod_sort
module~mod_throw->iso_c_binding
module~mod_throw->iso_fortran_env
module~mod_throw->module~mod_mpi
module~mod_abstract_broadcast_file->module~mod_io
module~mod_abstract_broadcast_file->module~mod_throw
module~mod_abstract_broadcast_file->module~mod_mpi
module~mod_genericfile
mod_genericfile
module~mod_abstract_broadcast_file->module~mod_genericfile
module~mod_sanitize
mod_sanitize
module~mod_abstract_broadcast_file->module~mod_sanitize
module~mod_abstract_cutoff_function->module~mod_precision
module~mod_array_helpers->module~mod_precision
module~mod_array_helpers->module~mod_throw
module~mod_cpu_vendor->iso_c_binding
module~mod_data_container->module~mod_io
module~mod_data_container->module~mod_precision
module~mod_data_container->module~mod_throw
module~mod_free->module~mod_precision
module~mod_global_atomic_descriptor->module~mod_precision
module~mod_global_atomic_descriptor->module~mod_optional_args
module~mod_global_feature_statistics->module~mod_io
module~mod_global_feature_statistics->module~mod_periodic_table
module~mod_global_feature_statistics->module~mod_precision
module~mod_global_feature_statistics->module~mod_throw
module~mod_global_feature_statistics->module~mod_free
module~mod_global_feature_statistics->module~mod_statistics_container
module~mod_statisticsfile
mod_statisticsfile
module~mod_global_feature_statistics->module~mod_statisticsfile
module~mod_linalg->module~mod_precision
module~mod_linalg->module~mod_settings
module~mod_linalg->module~mod_throw
module~cublas_wrapper
cublas_wrapper
module~mod_linalg->module~cublas_wrapper
module~mod_mpi->module~mod_precision
mpi_f08
mpi_f08
module~mod_mpi->mpi_f08
module~mod_neighborlist->module~mod_io
module~mod_neighborlist->module~mod_precision
module~mod_neighborlist->module~mod_settings
module~mod_neighborlist->module~mod_structures
module~mod_neighborlist->module~mod_throw
module~mod_neighborlist->module~mod_mpi
module~mod_dynamic_double_array
mod_dynamic_double_array
module~mod_neighborlist->module~mod_dynamic_double_array
module~mod_dynamic_int_array
mod_dynamic_int_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_statistics_container->module~mod_constants
module~mod_statistics_container->module~mod_io
module~mod_statistics_container->module~mod_periodic_table
module~mod_statistics_container->module~mod_precision
module~mod_statistics_container->module~mod_throw
module~mod_statistics_container->module~mod_mpi
module~mod_table
mod_table
module~mod_statistics_container->module~mod_table
module~mod_structures_helper->module~mod_precision
module~mod_structures_helper->module~mod_linalg
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_training_charge_equilibration->module~mod_precision
module~mod_training_charge_equilibration->module~mod_structures
module~mod_training_charge_equilibration->module~mod_data_container
module~mod_training_charge_equilibration->module~mod_linalg
module~mod_training_charge_equilibration->module~mod_optional_args
module~mod_abstract_electrostatics
mod_abstract_electrostatics
module~mod_training_charge_equilibration->module~mod_abstract_electrostatics
module~mod_cross_matrix
mod_cross_matrix
module~mod_training_charge_equilibration->module~mod_cross_matrix
module~mod_ewald_summation
mod_ewald_summation
module~mod_training_charge_equilibration->module~mod_ewald_summation
module~mod_pair_electrostatics
mod_pair_electrostatics
module~mod_training_charge_equilibration->module~mod_pair_electrostatics
module~cublas_wrapper->module~mod_settings
module~cublas_wrapper->iso_c_binding
module~mod_abstract_electrostatics->module~mod_precision
module~mod_abstract_electrostatics->module~mod_structures
module~mod_cross_matrix->module~mod_precision
module~mod_cross_matrix->module~mod_linalg
module~mod_dynamic_double_array->module~mod_precision
module~mod_dynamic_double_array->module~mod_throw
module~mod_ewald_summation->module~mod_constants
module~mod_ewald_summation->module~mod_outer_product
module~mod_ewald_summation->module~mod_precision
module~mod_ewald_summation->module~mod_linalg
module~mod_ewald_summation->module~mod_abstract_electrostatics
module~mod_ewald_summation->module~mod_neighbor_grid
module~mod_ewald_summation->module~mod_neighborlist_helper
module~mod_ewald_summation->module~mod_pair_electrostatics
module~mod_genericfile->module~mod_io
module~mod_genericfile->module~mod_throw
module~mod_genericfile->module~mod_mpi
module~mod_neighbor_grid->module~mod_precision
module~mod_neighbor_grid->module~mod_mpi
module~mod_neighbor_grid->module~mod_structures_helper
module~mod_neighbor_grid->module~mod_dynamic_int_array
module~mod_neighbor_grid->module~mod_neighborlist_helper
module~mod_neighborlist_helper->module~mod_precision
module~mod_neighborlist_helper->module~mod_linalg
module~mod_neighborlist_helper->module~mod_mpi
module~mod_pair_electrostatics->module~mod_constants
module~mod_pair_electrostatics->module~mod_precision
module~mod_pair_electrostatics->module~mod_throw
module~mod_pair_electrostatics->module~mod_abstract_electrostatics
module~mod_sanitize->module~mod_throw
module~mod_statisticsfile->module~mod_abstract_broadcast_file
module~mod_statisticsfile->module~mod_mpi
module~mod_statisticsfile->module~mod_statistics_container
module~mod_table->module~mod_io
module~mod_table->module~mod_precision
module~mod_table->module~mod_throw
module~mod_decorations
mod_decorations
module~mod_table->module~mod_decorations
module~mod_decorations->module~mod_io
module~mod_decorations->module~mod_precision
module~mod_decorations->module~mod_throw
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Used By
module~~mod_ee4g_feature_calculator~~UsedByGraph
module~mod_ee4g_feature_calculator
mod_ee4g_feature_calculator
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_initialize
mod_initialize
module~mod_initialize->module~mod_ee4g_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_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_predict_ee4g_feature_calculator_multiple_structures->module~mod_ee4g_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_write_outfiles
mod_write_outfiles
module~mod_predict_mode->module~mod_write_outfiles
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_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_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
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_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_predict_all_chunks
mod_predict_all_chunks
module~mod_train_mode->module~mod_predict_all_chunks
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_write_outfiles_training
mod_write_outfiles_training
module~mod_train_mode->module~mod_write_outfiles_training
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_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_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_predict_all_chunks->module~mod_predict_multiple_structures
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_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_cost_calculator
module~mod_output_files_and_cost_4g_charges
mod_output_files_and_cost_4g_charges
module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges
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_write_outfiles_training->module~mod_write_outfiles
module~mod_cost_calculator->module~mod_write_outfiles_training
module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator
module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator
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Module Variables
EE4G_CHARGE_FILE_NAME :
character
EE4G_FEATURE_DERIVATIVE_FILE_NAME :
character
EE4G_SCALING_FILE_NAME :
character
EE4G_FEAT_NAME :
character – Constant for the name of the feature handled by the
`EE4GFeatureCalculator`.
TWO_OVER_SQRT_PI :
real (DP)
Derived Types Summary
Procedures Summary
Derived Types Details
type EE4GFeatureCalculatorComponents
feat_name :
character – Name of the global feature map that is handled by this
`GlobalFeatureCalculator`.
– Inherited from GlobalFeatureCalculator
read_feature :
logical – Flag to indicate whether the global features should be read from
disk instead of being computed. Handled by the `evaluate` routine.
– Inherited from GlobalFeatureCalculator
read_feature_derivative :
logical – Flag to indicate whether the global feature derivatives should be read
from disk instead of being computed. Handled by the `evaluate` routine.
– Inherited from GlobalFeatureCalculator
computed_feature :
logical – Flag to indicate whether the global features have been computed/read
from disk. This is set to `.true.` after the `evaluate` routine has
been called and the global features have been computed or read from
disk.
– Inherited from GlobalFeatureCalculator
computed_feature_derivative :
logical – Flag to indicate whether the global feature derivatives have been
computed/read from disk. This is set to `.true.` after the `evaluate`
routine has been called and the global feature derivatives have been
computed or read from disk.
– Inherited from GlobalFeatureCalculator
atomic_numbers_set :
logical – Flag to indicate whether the atomic numbers have been set.
– Inherited from GlobalFeatureCalculator
use_old_scaling :
logical – Flag to indicate whether the old scaling method should be used.
– Inherited from GlobalFeatureCalculator
desc :
type (GlobalAtomicDescriptor ) (dim: (:))– Type which stores the global/extra features and their derivatives
for each structure.
Dimensions(num_global_feature_maps, num_structures).
– Inherited from GlobalFeatureCalculator
num_features :
integer – The number of global features per atom that at are stored/computed/read
by this type.
– Inherited from GlobalFeatureCalculator
statistics :
type (GlobalFeatureStatistics )– Type holding the scaling_factor and centering_subtrahend. It also
provides the necessary routines to compute, store, readn and write
the statistics.
– Inherited from GlobalFeatureCalculator
neighbor_list_idx :
integer
atomic_number_to_ielem :
integer (dim: (MAX_ELEM_NUM))
point_charges :
logical
atomic_numbers :
integer (dim: (:))
sqrt2_gamma :
real (DP) (dim: (:,:))
Type-Bound Procedures
Inherits
type~~ee4gfeaturecalculator~~InheritsGraph
type~ee4gfeaturecalculator
EE4GFeatureCalculator
type~globalfeaturecalculator
GlobalFeatureCalculator
type~ee4gfeaturecalculator->type~globalfeaturecalculator
type~globalatomicdescriptor
GlobalAtomicDescriptor
type~globalfeaturecalculator->type~globalatomicdescriptor
desc
type~globalfeaturestatistics
GlobalFeatureStatistics
type~globalfeaturecalculator->type~globalfeaturestatistics
statistics
type~statisticscontainer
StatisticsContainer
type~globalfeaturestatistics->type~statisticscontainer
statistics
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Inherited By
type~~ee4gfeaturecalculator~~InheritedByGraph
type~ee4gfeaturecalculator
EE4GFeatureCalculator
type~runnerinterface
RuNNerInterface
type~runnerinterface->type~ee4gfeaturecalculator
ee4g_calc
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Interface Details
interface EE4GFeatureCalculatorProcedure Details
function constructor_from_file
function constructor_from_file ( &)
Arguments
lines :
character (dim: (:)) [in]
id_committee :
integer [in]
num_committee_members :
integer [in]
atomic_numbers :
integer (dim: (:)) [in]
sigma :
real (DP) (dim: (size(atomic_numbers))) [in]
Called By
proc~~constructor_from_file~~CalledByGraph
proc~constructor_from_file
mod_ee4g_feature_calculator::constructor_from_file
interface~ee4gfeaturecalculator
mod_ee4g_feature_calculator::EE4GFeatureCalculator
interface~ee4gfeaturecalculator->proc~constructor_from_file
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function v_over_qj
function v_over_qj ( &)
Arguments
Called By
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subroutine eval_ee4g_feature_calculator
subroutine eval_ee4g_feature_calculator ( &)
Note: this scales as O(N_atoms^2 * N_neighbors) due to the charge
derivatives which is quite expensive. However, this is only needed
during force training since we utilize the force-trick during
prediction. There might be room for optimizations here.
Arguments
self :
class (EE4GFeatureCalculator ) [inout]
calc_v :
logical [in]
calc_dv_dr :
logical [in]
struct :
type (Structure ) [in]
idx_struct :
integer [in]
neighbor_lists :
type (FeatureMapNeighborList ) (dim: (:)) [in]– Note: Distances stored are assumed to be non-zero
q :
real (DP) (dim: (struct%num_local_atoms)) [in]
dq_dr :
real (DP) (dim: (3,struct%num_atoms,struct%num_local_atoms)) [in]
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subroutine calc_scaled_v_and_derivatives
subroutine calc_scaled_v_and_derivatives ( &)
Calc scaled feature values and their derivatives wrt the atomic charges.
Meant to be called during a prediction. It is necessary that the scaling
factor was already set/computed.
TODO: check if the compiler vectorizes this correctly.
Arguments
self :
class (EE4GFeatureCalculator ) [in]
struct :
type (Structure ) [in]
neighbor_lists :
type (FeatureMapNeighborList ) (dim: (:)) [in]
q :
real (DP) (dim: (struct%num_local_atoms)) [in]
v :
real (DP) (dim: (self%num_features,struct%num_local_atoms)) [out]– Electrostatically embedded atomic potentials (neither scaled nor centered).
v_scaled :
real (DP) (dim: (:,:)) [out]– Scaled and centered `v`, DIMENSION(num_features, num_local_atoms)
scaled_dv_dq_neigh :
real (DP) (dim: (:)) [out]
scaled_partial_v_partial_r_neigh :
real (DP) (dim: (:,:)) [out]– dimension(3, edges)
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subroutine chain_de_dv_to_de_dq
subroutine chain_de_dv_to_de_dq ( &)
Arguments
self :
class (EE4GFeatureCalculator ) [in]
struct :
type (Structure ) [in]
neighbor_lists :
type (FeatureMapNeighborList ) (dim: (:)) [in]
de_dv :
real (DP) (dim: (self%num_features,struct%num_local_atoms)) [in]
scaled_dv_dq_neigh :
real (DP) (dim: (:)) [in]
de_dq :
real (DP) (dim: (struct%num_atoms)) [inout]
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subroutine chain_de_dv_geom_to_forces
subroutine chain_de_dv_geom_to_forces ( &)
Arguments
self :
class (EE4GFeatureCalculator ) [in]
struct :
type (Structure ) [in]
neighbor_lists :
type (FeatureMapNeighborList ) (dim: (:)) [in]
de_dv :
real (DP) (dim: (self%num_features,struct%num_local_atoms)) [in]– w.r.t. *scaled* v
scaled_partial_v_partial_r_neigh :
real (DP) (dim: (:,:)) [in]
do_forces :
logical [in]
do_stress :
logical [in]
forces :
real (DP) (dim: (3,struct%num_atoms)) [inout]
de_dstrain :
real (DP) (dim: (3,3)) [inout]
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subroutine geometric_contribution
subroutine geometric_contribution ( &)
Arguments
self :
class (EE4GFeatureCalculator ) [in]
iielem :
integer [in]
ifeat :
integer [in]
xyz_rel :
real (DP) [in]
dfc_dxyz_ineigh :
real (DP) [in]
r_ij :
real (DP) [in]
f_cut :
real (DP) [in]
jat :
integer [in]
q_j :
real (DP) [in]
phi :
real (DP) [out]
partial_v_partial_r_neigh :
real (DP) (dim: (3)) [out]
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