tblite_post_processing_xtbml_convolution::xtbml_convolution Type Reference

Convolution xTB-ML features. More...

Public Member Functions
procedure	compute_kernel (self, mol, mlcache)
	Update the xTB-ML feature cache with the convolution kernel.
procedure	info (self, verbosity, indent)
	Write the xtb-ML convolution information.

Data Fields
real(wp), dimension(:), allocatable	rcov
	Covalent radii.
real(wp), dimension(:), allocatable	rcov_scale
	Linear scaling factor for the covalent radii to generate coordination numbers of different length scales.
integer	nscale
	Number of different length scales for the convolution.
character(len=:), allocatable	label
	Label for the convolution container.
type(ncoord_container), dimension(:), allocatable	ncoord
	List of coordination number objects for different length scales.

Detailed Description

Convolution xTB-ML features.

Member Function/Subroutine Documentation

compute_kernel()

procedure tblite_post_processing_xtbml_convolution::xtbml_convolution::compute_kernel	(	class(xtbml_convolution), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(xtbml_cache), intent(inout)	mlcache )

Update the xTB-ML feature cache with the convolution kernel.

Parameters

[in]	self	Convolution container
[in]	mol	Molecular structure data
[in,out]	mlcache	Cache for xTB-ML features

info()

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

Write the xtb-ML convolution information.

Parameters

[in]	self	Instance of the interaction container
[in]	verbosity	Verbosity level
[in]	indent	Indentation level

Returns

Information on the container

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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/convolution.f90