xc_kernel_oct_m Module Reference

Functions/Subroutines
subroutine, public	xc_get_fxc (xcs, gr, namespace, rho, ispin, fxc, fxc_grad, fxc_grad_spin)
	Returns the exchange-correlation kernel. More...
subroutine, public	xc_get_kxc (xcs, mesh, namespace, rho, ispin, kxc)

Function/Subroutine Documentation

xc_get_fxc()

subroutine, public xc_kernel_oct_m::xc_get_fxc	(	type(xc_t), intent(in), target	xcs,
		type(grid_t), intent(in)	gr,
		type(namespace_t), intent(in)	namespace,
		real(real64), dimension(:, :), intent(inout)	rho,
		integer, intent(in)	ispin,
		real(real64), dimension(:,:,:), intent(out)	fxc,
		real(real64), dimension(:,:,:,:,:), intent(out), optional	fxc_grad,
		real(real64), dimension(:,:,:,:), intent(out), optional	fxc_grad_spin
	)

Returns the exchange-correlation kernel.

In general we have the xc kernel of the form fxc(r, r, \sigma, \sigma)

For LDA, this has the form of fxc(r, sigma, sigma<tt>) \delta(r-r)

For GGA, we have extra terms that goes with the gradient (fxc_grad) and further term for spin-polarized systems (fxc_grad_spin)

Parameters

[in]	xcs	XC type
[in]	gr	Real-space grid
[in,out]	rho	Electronic density
[in]	ispin	Spin component
[out]	fxc	Local part of fxc
[out]	fxc_grad	Gradient terms
[out]	fxc_grad_spin	Extra gradient terms for polarized

Definition at line 171 of file xc_kernel.F90.

xc_get_kxc()

subroutine, public xc_kernel_oct_m::xc_get_kxc	(	type(xc_t), intent(in), target	xcs,
		class(mesh_t), intent(in)	mesh,
		type(namespace_t), intent(in)	namespace,
		real(real64), dimension(:, :), intent(in)	rho,
		integer, intent(in)	ispin,
		real(real64), dimension(:,:,:,:), intent(inout)	kxc
	)

Definition at line 513 of file xc_kernel.F90.