Functions/Subroutines
subroutine, public	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	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...

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

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

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

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

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

subroutine	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	gr_aux => null()

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

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

Function/Subroutine Documentation

◆ x_fbe_calc()

subroutine, public xc_fbe_oct_m::x_fbe_calc	(	integer, intent(in)	id,
		type(namespace_t), intent(in)	namespace,
		type(poisson_t), intent(in)	psolver,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(inout)	st,
		type(space_t), intent(in)	space,
		real(real64), intent(inout)	ex,
		real(real64), dimension(:,:), intent(inout), optional	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.

Parameters

[in,out] vxc vxc(grmeshnp, stdnspin)

Definition at line 164 of file xc_fbe.F90.

◆ solve_sturm_liouville()

subroutine xc_fbe_oct_m::solve_sturm_liouville	(	type(namespace_t), intent(in)	namespace,
		type(grid_t), intent(in), target	gr,
		type(states_elec_t), intent(in), target	st,
		type(space_t), intent(in)	space,
		real(real64), dimension(:,:,:), intent(inout), contiguous	fxc,
		real(real64), dimension(:,:), intent(inout)	vxc
	)

private

Solve the Sturm-Liouville equation On entry, vxc is the adiabatic one, on exit, it is the solution of the Sturm-Liouville equation.

Definition at line 219 of file xc_fbe.F90.

◆ get_virial_energy()

real(real64) function xc_fbe_oct_m::get_virial_energy	(	type(grid_t), intent(in)	gr,
		integer, intent(in)	nspin,
		real(real64), dimension(:,:,:), intent(in)	fxc
	)

private

Computes the energy from the force virial relation.

Definition at line 327 of file xc_fbe.F90.

◆ lda_c_fbe()

subroutine, public xc_fbe_oct_m::lda_c_fbe	(	type(states_elec_t), intent(in)	st,
		integer, intent(in)	n_blocks,
		real(real64), dimension(:,:), intent(in)	l_dens,
		real(real64), dimension(:,:), intent(inout)	l_dedd,
		real(real64), dimension(:), intent(inout), optional	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.

The spin-polarized case does not have an energy and uses the approximated potential that neglects \nabla \zeta. The energy is therefore wrong for the spin-polarized case

Definition at line 362 of file xc_fbe.F90.

◆ fbe_c_lda_sl()

subroutine, public xc_fbe_oct_m::fbe_c_lda_sl	(	type(namespace_t), intent(in)	namespace,
		type(poisson_t), intent(in)	psolver,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(inout)	st,
		type(space_t), intent(in)	space,
		real(real64), intent(inout)	ec,
		real(real64), dimension(:,:), intent(inout), optional	vxc
	)

Sturm-Liouville version of the FBE local-density correlation functional.

Parameters

[in,out] vxc vxc(grmeshnp, stdnspin)

Definition at line 430 of file xc_fbe.F90.

◆ dx_fbe_calc()

subroutine xc_fbe_oct_m::dx_fbe_calc	(	type(namespace_t), intent(in)	namespace,
		type(poisson_t), intent(in)	psolver,
		class(mesh_t), intent(in)	mesh,
		type(derivatives_t), intent(in)	der,
		type(states_elec_t), intent(inout)	st,
		real(real64), intent(inout)	ex,
		real(real64), dimension(:,:), intent(inout), optional, contiguous	vxc,
		real(real64), dimension(:,:,:), intent(out), optional, contiguous	fxc
	)

private

Parameters

[in,out]	vxc	vxc(grmeshnp, stdnspin)
[out]	fxc	the exchange force density

Definition at line 579 of file xc_fbe.F90.

◆ dfbe_x()

subroutine xc_fbe_oct_m::dfbe_x	(	type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(derivatives_t), intent(in)	der,
		type(poisson_t), intent(in)	psolver,
		type(states_elec_t), intent(inout), target	st,
		integer, intent(in)	isp,
		real(real64), intent(inout)	ex,
		real(real64), dimension(:), intent(inout), optional, contiguous	vxc,
		real(real64), dimension(:,:), intent(inout), optional, contiguous	fxc
	)

private

This routine is adapted from the dslater routine.

Parameters

[in,out]	vxc	vxc(grmeshnp)
[in,out]	fxc	the exchange force density

Definition at line 636 of file xc_fbe.F90.

◆ zx_fbe_calc()

subroutine xc_fbe_oct_m::zx_fbe_calc	(	type(namespace_t), intent(in)	namespace,
		type(poisson_t), intent(in)	psolver,
		class(mesh_t), intent(in)	mesh,
		type(derivatives_t), intent(in)	der,
		type(states_elec_t), intent(inout)	st,
		real(real64), intent(inout)	ex,
		real(real64), dimension(:,:), intent(inout), optional, contiguous	vxc,
		real(real64), dimension(:,:,:), intent(out), optional, contiguous	fxc
	)

private

Parameters

[in,out]	vxc	vxc(grmeshnp, stdnspin)
[out]	fxc	the exchange force density

Definition at line 941 of file xc_fbe.F90.

◆ zfbe_x()

subroutine xc_fbe_oct_m::zfbe_x	(	type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(derivatives_t), intent(in)	der,
		type(poisson_t), intent(in)	psolver,
		type(states_elec_t), intent(inout), target	st,
		integer, intent(in)	isp,
		real(real64), intent(inout)	ex,
		real(real64), dimension(:), intent(inout), optional, contiguous	vxc,
		real(real64), dimension(:,:), intent(inout), optional, contiguous	fxc
	)

private

This routine is adapted from the zslater routine.

Parameters

[in,out]	vxc	vxc(grmeshnp)
[in,out]	fxc	the exchange force density

Definition at line 998 of file xc_fbe.F90.

Variable Documentation

◆ gr_aux

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

private

Definition at line 151 of file xc_fbe.F90.

◆ rho_aux

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

private

Definition at line 152 of file xc_fbe.F90.

◆ diag_lapl

real(real64), dimension(:), allocatable xc_fbe_oct_m::diag_lapl

private

diagonal of the laplacian

Definition at line 153 of file xc_fbe.F90.

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ x_fbe_calc()

◆ solve_sturm_liouville()

◆ get_virial_energy()

◆ lda_c_fbe()

◆ fbe_c_lda_sl()

◆ dx_fbe_calc()

◆ dfbe_x()

◆ zx_fbe_calc()

◆ zfbe_x()

Variable Documentation

◆ gr_aux

◆ rho_aux

◆ diag_lapl