tblite_post_processing_xtbml::xtbml_type Type Reference

xTB-ML features as post-processing method More...

Inheritance diagram for tblite_post_processing_xtbml::xtbml_type:

Public Member Functions
procedure	compute (self, mol, wfn, ints, calc, caches, ctx, timer, prlevel, dict)
	Calculate xTB-ML features.
procedure	info (self, verbosity, indent)
	Information on the post-processing method.
procedure	print_timer (self, timer, prlevel, ctx)
	Print timings.
Public Member Functions inherited from tblite_post_processing_type::post_processing_type
procedure(compute), deferred	compute (self, mol, wfn, ints, calc, caches, ctx, timer, prlevel, dict)
	Perform post-processing method.
procedure	info (self, verbosity, indent)
	Information on the post-processing method.
procedure(print_timer), deferred	print_timer (self, timer, prlevel, ctx)
	Print timings.

Data Fields
type(xtbml_geometry_features), allocatable	geom
	Geometry-based xTB-ML features.
type(xtbml_density_features), allocatable	dens
	Density-based xTB-ML features.
type(xtbml_orbital_features), allocatable	orb
	Orbital energy-based xTB-ML features.
type(xtbml_energy_features), allocatable	energy
	Energy-based xTB-ML features.
type(xtbml_convolution), allocatable	conv
	Convolution of xTB-ML features.
Data Fields inherited from tblite_post_processing_type::post_processing_type
character(len=:), allocatable	label
	Post-processing label.

Detailed Description

xTB-ML features as post-processing method

Member Function/Subroutine Documentation

compute()

procedure tblite_post_processing_xtbml::xtbml_type::compute	(	class(xtbml_type), 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(context_type), intent(inout)	ctx,
		type(timer_type), intent(inout)	timer,
		integer, intent(in)	prlevel,
		type(double_dictionary_type), intent(inout)	dict )

Calculate xTB-ML features.

Parameters

[in]	self	Instance of the xTB-ML features post-processing
[in]	mol	Molecular structure data
[in]	wfn	Wavefunction strcuture data
[in]	ints	Integral container
[in]	calc	Single-point calculator conatiner
[in,out]	ctx	Context container for writing to stdout
[in,out]	caches	Cache list for storing caches of various interactions
[in,out]	timer	Timer instance
[in]	prlevel	Print level
[in,out]	dict	Dictionary to store the features

info()

procedure tblite_post_processing_xtbml::xtbml_type::info	(	class(xtbml_type), intent(in)	self,
		integer, intent(in)	verbosity,
		character(len=*), intent(in)	indent )

Information on the post-processing method.

Parameters

[in]	self	Instance of the xTB-ML features post-processing
[in]	verbosity	Verbosity level
[in]	indent	Indentation level

Returns

Information on the container

print_timer()

procedure tblite_post_processing_xtbml::xtbml_type::print_timer	(	class(xtbml_type), intent(in)	self,
		type(timer_type), intent(in)	timer,
		integer, intent(in)	prlevel,
		type(context_type), intent(inout)	ctx )

Print timings.

Parameters

[in]	self	Instance of the xTB-ML features post-processing
[in]	timer	Timer instance
[in]	prlevel	Print level
[in,out]	ctx	Context container for writing to stdout

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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/xtbml.f90