Modules
module	xc_fbe_oct_m

Functions/Subroutines
subroutine, public	xc_fbe_oct_m::x_fbe_calc (id, namespace, psolver, gr, st, space, ex, vxc)
	Interface to X(x_fbe_calc) Two possible run modes possible: adiabatic and Sturm-Liouville. In the first one, we assume no current and solve the local force-balance equation In the second case, we solve the Sturm-Liouville equation The energy is given by the virial relation. More...

subroutine	xc_fbe_oct_m::solve_sturm_liouville (namespace, gr, st, space, fxc, vxc)
	Solve the Sturm-Liouville equation On entry, vxc is the adiabatic one, on exit, it is the solution of the Sturm-Liouville equation. More...

subroutine	sl_operator (x, hx)
	Computes Ax = \nabla\cdot(\rho\nabla x) More...

subroutine	preconditioner (x, hx)
	Simple preconditioner Here we need to approximate P^-1 We use the Jacobi approximation and that \nabla\cdot[ \rho \nabla v] \approx \rho \nabla^2 v. More...

real(real64) function	xc_fbe_oct_m::get_virial_energy (gr, nspin, fxc)
	Computes the energy from the force virial relation. More...

subroutine, public	xc_fbe_oct_m::lda_c_fbe (st, n_blocks, l_dens, l_dedd, l_zk)
	Computes the local density correlation potential and energy obtained from the Colle-Salvetti approximation to the reduced density matrix, with a gradient expansion on the correlation force density. More...

subroutine, public	xc_fbe_oct_m::fbe_c_lda_sl (namespace, psolver, gr, st, space, ec, vxc)
	Sturm-Liouville version of the FBE local-density correlation functional. More...

subroutine	xc_fbe_oct_m::dx_fbe_calc (namespace, psolver, mesh, der, st, ex, vxc, fxc)

subroutine	xc_fbe_oct_m::dfbe_x (namespace, mesh, der, psolver, st, isp, ex, vxc, fxc)
	This routine is adapted from the dslater routine. More...

subroutine	xc_fbe_oct_m::zx_fbe_calc (namespace, psolver, mesh, der, st, ex, vxc, fxc)

subroutine	xc_fbe_oct_m::zfbe_x (namespace, mesh, der, psolver, st, isp, ex, vxc, fxc)
	This routine is adapted from the zslater routine. More...

Variables
type(grid_t), pointer	xc_fbe_oct_m::gr_aux => null()

real(real64), dimension(:), pointer	xc_fbe_oct_m::rho_aux => null()

real(real64), dimension(:), allocatable	xc_fbe_oct_m::diag_lapl
	diagonal of the laplacian More...

Function/Subroutine Documentation

◆ sl_operator()

subroutine solve_sturm_liouville::sl_operator	(	real(real64), dimension(:), intent(in), contiguous	x,
		real(real64), dimension(:), intent(out), contiguous	hx
	)

private

Computes Ax = \nabla\cdot(\rho\nabla x)

Definition at line 276 of file xc_fbe.F90.

◆ preconditioner()

subroutine solve_sturm_liouville::preconditioner	(	real(real64), dimension(:), intent(in), contiguous	x,
		real(real64), dimension(:), intent(out), contiguous	hx
	)

private

Simple preconditioner Here we need to approximate P^-1 We use the Jacobi approximation and that \nabla\cdot[ \rho \nabla v] \approx \rho \nabla^2 v.

Definition at line 310 of file xc_fbe.F90.

Modules

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ sl_operator()

◆ preconditioner()