Record specifying the xTB-ML features post-processing. More...

Inheritance diagram for tblite_param_post_processing_xtbml::xtbml_record:

Public Member Functions
procedure	load_from_toml (self, table, error)
	Read parametrization data from TOML data structure.

procedure	dump_to_toml (self, table, error)
	Write parametrization data to TOML data structure.

procedure	populate_default_param (param, tensor)
	Populate parametrization record with default values.

Public Member Functions inherited from tblite_param_serde::serde_record
generic	load (self, file, error)
	Reading of parametrization data.

generic	load (self, unit, error)
	Reading of parametrization data.

generic	load (self, table, error)
	Reading of parametrization data.

procedure(load_from_toml), deferred	load_from_toml (self, table, error)
	Read parametrization data from TOML data structure.

generic	dump (self, file, error)
	Writing of parametrization data.

generic	dump (self, unit, error)
	Writing of parametrization data.

generic	dump (self, table, error)
	Writing of parametrization data.

procedure(dump_to_toml), deferred	dump_to_toml (self, table, error)
	Write parametrization data to TOML data structure.

Data Fields
logical	xtbml_geometry = .false.
	Compute geometry-based xtbml features.

logical	xtbml_density = .false.
	Compute density-based xtbml features.

logical	xtbml_tensor = .false.
	Return vectorial information additional to norm of the corresponding multipole moments.

logical	xtbml_orbital_energy = .false.
	Compute orbital energy based xtbml features.

logical	xtbml_energy = .false.
	Compute energy based features, necessary for partitioning weights.

logical	xtbml_convolution = .false.
	Compute extended feature i.e. do CN weigthed real space convolution.

real(wp), dimension(:), allocatable	xtbml_a
	Scaling for logistic function, convolution over an array of values is supported.

Detailed Description

Record specifying the xTB-ML features post-processing.

Member Function/Subroutine Documentation

procedure tblite_param_post_processing_xtbml::xtbml_record::dump_to_toml	(	class(xtbml_record), intent(in)	self,
		type(toml_table), intent(inout)	table,
		type(error_type), intent(out), allocatable	error )

Write parametrization data to TOML data structure.

Parameters

[in]	self	Instance of the parametrization data
[in,out]	table	Data structure
[out]	error	Error handling

procedure tblite_param_post_processing_xtbml::xtbml_record::load_from_toml	(	class(xtbml_record), intent(inout)	self,
		type(toml_table), intent(inout)	table,
		type(error_type), intent(out), allocatable	error )

Read parametrization data from TOML data structure.

Parameters

[in,out]	self	Instance of the parametrization data
[in,out]	table	Data structure
[out]	error	Error handling

procedure tblite_param_post_processing_xtbml::xtbml_record::populate_default_param	(	class(xtbml_record), intent(inout)	param,
		logical, optional	tensor )

Populate parametrization record with default values.

Parameters

[in,out]	param	Instance of the parametrization data
	tensor	Return vectorial information additional and norm of the corresponding multipole moments

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