Cache for xTB-ML features calculation. More...

Data Fields
real(wp), dimension(:), allocatable	cn
	Atomic coordination numbers.

real(wp), dimension(:, :), allocatable	psh
	Shell populations (updown representation)

real(wp), dimension(:, :), allocatable	qat
	Atomic charges (updown representation)

real(wp), dimension(:, :, :), allocatable	dpsh
	Shell dipole moments (updown representation)

real(wp), dimension(:, :, :), allocatable	qpsh
	Shell quadrupole moments (updown representation)

real(wp), dimension(:, :), allocatable	dpsh_norm
	Atomic dipole moments (updown representation)

real(wp), dimension(:, :), allocatable	qpsh_norm
	Atomic quadrupole moments (updown representation)

real(wp), dimension(:, :), allocatable	dpat_norm
	Atomic dipole moment norms (updown representation)

real(wp), dimension(:, :), allocatable	qpat_norm
	Atomic quadrupole moment norms (updown representation)

real(wp), dimension(:, :), allocatable	egap
	Effective atomic HOMO-LUMO gap.

real(wp), dimension(:, :), allocatable	chempot
	Effective Fermi level per atom.

real(wp), dimension(:, :, :), allocatable	conv_kernel
	Convolution kernel.

real(wp), dimension(:, :), allocatable	conv_cn
	Convolution coordination number at different CN length scales.

Detailed Description

Cache for xTB-ML features calculation.

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

Data Fields