tblite_post_processing_xtbml_orbital::xtbml_orbital_features Type Reference

Orbital energy-based xTB-ML features. More...

Inheritance diagram for tblite_post_processing_xtbml_orbital::xtbml_orbital_features:

Public Member Functions
procedure	compute_features (self, mol, wfn, ints, calc, caches, mlcache, dict, n_features, error)
	Compute xTB-ML density-based features.
procedure	compute_extended (self, mol, wfn, ints, calc, caches, mlcache, convolution, dict, n_features, error)
	Compute extended xTB-ML density-based features with convolution.
Public Member Functions inherited from tblite_post_processing_xtbml_features::xtbml_feature_type
procedure(compute_features), deferred	compute_features (self, mol, wfn, ints, calc, caches, mlcache, dict, n_features, error)
	Compute xtb-ML features.
procedure(compute_extended), deferred	compute_extended (self, mol, wfn, ints, calc, caches, mlcache, convolution, dict, n_features, error)
	Compute xtb-ML features with convolution.
procedure	info (self, verbosity, indent)
	Write the xtb-ML feature information.

Additional Inherited Members
Data Fields inherited from tblite_post_processing_xtbml_features::xtbml_feature_type
character(len=:), allocatable	label
	Name of the feature.

Detailed Description

Orbital energy-based xTB-ML features.

Member Function/Subroutine Documentation

compute_extended()

procedure tblite_post_processing_xtbml_orbital::xtbml_orbital_features::compute_extended	(	class(xtbml_orbital_features), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(wavefunction_type), intent(in)	wfn,
		type(integral_type), intent(in)	ints,
		type(xtb_calculator), intent(in)	calc,
		type(cache_list), intent(inout)	caches,
		type(xtbml_cache), intent(inout)	mlcache,
		type(xtbml_convolution), intent(in)	convolution,
		type(double_dictionary_type), intent(inout)	dict,
		integer, intent(inout)	n_features,
		type(error_type), intent(out), allocatable	error )

Compute extended xTB-ML density-based features with convolution.

Parameters

[in]	self	Instance of the xTB-ML orbital energy features
[in]	mol	Molecular structure data
[in]	wfn	Wavefunction strcuture data
[in]	ints	Integral container
[in]	calc	Single-point calculator
[in,out]	caches	Cache list for storing caches of various interactions
[in,out]	mlcache	Cache for xTB-ML features
[in]	convolution	Convolution container
[in,out]	dict	Dictionary for storing results
[in,out]	n_features	Number of features
[out]	error	Error handling

compute_features()

procedure tblite_post_processing_xtbml_orbital::xtbml_orbital_features::compute_features	(	class(xtbml_orbital_features), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(wavefunction_type), intent(in)	wfn,
		type(integral_type), intent(in)	ints,
		type(xtb_calculator), intent(in)	calc,
		type(cache_list), intent(inout)	caches,
		type(xtbml_cache), intent(inout)	mlcache,
		type(double_dictionary_type), intent(inout)	dict,
		integer, intent(inout)	n_features,
		type(error_type), intent(out), allocatable	error )

Compute xTB-ML density-based features.

Parameters

[in]	self	Instance of the xTB-ML orbital energy features
[in]	mol	Molecular structure data
[in]	wfn	Wavefunction strcuture data
[in]	ints	Integral container
[in]	calc	Single-point calculator
[in,out]	caches	Cache list for storing caches of various interactions
[in,out]	mlcache	Cache for xTB-ML features
[in,out]	dict	Dictionary for storing results
[in,out]	n_features	Number of features
[out]	error	Error handling

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The documentation for this type was generated from the following file:

• /home/runner/work/tblite/tblite/src/tblite/post_processing/xtb-ml/orbital_energy.f90