tblite_scf_potential::potential_type Type Reference

Container for density dependent potential-shifts. More...

Public Member Functions
procedure	reset (self)
	Reset the density dependent potential.

Data Fields
logical	grad = .false.
	Flag if potential includes potential gradients.
real(wp), dimension(:, :), allocatable	vat
	Atom-resolved charge-dependent potential shift.
real(wp), dimension(:, :), allocatable	vsh
	Shell-resolved charge-dependent potential shift.
real(wp), dimension(:, :), allocatable	vao
	Orbital-resolved charge-dependent potential shift.
real(wp), dimension(:, :, :), allocatable	vdp
	Atom-resolved dipolar potential.
real(wp), dimension(:, :, :), allocatable	vqp
	Atom-resolved quadrupolar potential.
real(wp), dimension(:, :, :, :), allocatable	dvatdr
	Position derivative of atom-resolved charge-dependent potential shift.
real(wp), dimension(:, :, :, :), allocatable	dvatdl
	Lattice vector derivative of atom-resolved charge-dependent potential shift.
real(wp), dimension(:, :, :, :), allocatable	dvshdr
	Position derivative of shell-resolved charge-dependent potential shift.
real(wp), dimension(:, :, :, :), allocatable	dvshdl
	Lattice vector derivative of shell-resolved charge-dependent potential shift.

Detailed Description

Container for density dependent potential-shifts.

Member Function/Subroutine Documentation

reset()

procedure tblite_scf_potential::potential_type::reset

(

class(potential_type), intent(inout)

self

)

Reset the density dependent potential.

Parameters

[in,out]

self

Instance of the density dependent potential

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

• /home/runner/work/tblite/tblite/src/tblite/scf/potential.f90