Public Member Functions
procedure	setup (self)

procedure	compute_kernel (self, mol)
	Compute values of the convolution kernel.

procedure	info (self, verbosity, indent)
	Information on the container.

Data Fields
real(wp), dimension(:), allocatable	rcov

real(wp), dimension(:), allocatable	a

real(wp), dimension(:, :), allocatable	cn

integer	n_a

real(wp), dimension(:, :, :), allocatable	kernel

character(len=:), allocatable	label

Member Function/Subroutine Documentation

◆ compute_kernel()

procedure tblite_xtbml_convolution::xtbml_convolution_type::compute_kernel	(	class(xtbml_convolution_type), intent(inout)	self,
		type(structure_type), intent(in)	mol )

Compute values of the convolution kernel.

Parameters

[in,out]	self	Convolution container
[in]	mol	Molecular structure data

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

Information on the container.

Parameters

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

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

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