xc_vxc_oct_m Module Reference

Functions/Subroutines
subroutine, public	xc_get_vxc (gr, xcs, st, kpoints, psolver, namespace, space, rho, ispin, rcell_volume, vxc, ex, ec, deltaxc, vtau, ex_density, ec_density, stress_xc, force_orbitalfree)
subroutine	xc_update_internal_quantities (gr, xcs, st, kpoints, namespace, space, rho, quantities, ispin, rcell_volume, force_orbitalfree)
	Given a functional, we are updating/transfering/computing the needed internal quantities that are later needed to perform an actual call to xc_compute_vxc. More...
subroutine	xc_release_internal_quantities (quantities)
subroutine	xc_compute_vxc (der, xcs, st, psolver, namespace, space, quantities, ispin, vxc, ex, ec, deltaxc, vtau, ex_density, ec_density, stress_xc)
pure logical function	functional_needs_laplacian (functl)
subroutine	xc_density_correction_calc (xcs, der, psolver, namespace, space, nspin, density, refvx, vxc, deltaxc)
real(real64) function	get_qxc (mesh, nxc, density, ncutoff)
subroutine	copy_global_to_local (global, local, n_block, nspin, ip)
subroutine	copy_local_to_global (local, global, n_block, spin_channels, ip)

Function/Subroutine Documentation

xc_get_vxc()

subroutine, public xc_vxc_oct_m::xc_get_vxc	(	type(grid_t), intent(in)	gr,
		type(xc_t), intent(inout), target	xcs,
		type(states_elec_t), intent(in)	st,
		type(kpoints_t), intent(in)	kpoints,
		type(poisson_t), intent(in)	psolver,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		real(real64), dimension(:,:), intent(in), target	rho,
		integer, intent(in)	ispin,
		real(real64), intent(in)	rcell_volume,
		real(real64), dimension(:,:), intent(inout), optional, contiguous	vxc,
		real(real64), intent(inout), optional	ex,
		real(real64), intent(inout), optional	ec,
		real(real64), intent(inout), optional	deltaxc,
		real(real64), dimension(:,:), intent(inout), optional, contiguous	vtau,
		real(real64), dimension(:), intent(out), optional, target	ex_density,
		real(real64), dimension(:), intent(out), optional, target	ec_density,
		real(real64), dimension(:,:), intent(out), optional	stress_xc,
		logical, intent(in), optional	force_orbitalfree
	)

Parameters

[in]	gr	Discretization and the derivative operators and details
[in,out]	xcs	Details about the xc functional used
[in]	st	State of the system (wavefunction,eigenvalues...)
[in]	ispin	Number of spin channels
[in]	rcell_volume	Lattice unit cell volume.
[in,out]	vxc	XC potential
[in,out]	ex	Exchange energy.
[in,out]	ec	Correlation energy.
[in,out]	deltaxc	The XC derivative discontinuity
[in,out]	vtau	Derivative wrt (two times kinetic energy density)
[out]	ex_density	The exchange energy density
[out]	ec_density	The correlation energy density
[out]	stress_xc	GGA and beyond contribution to the stress tensor
[in]	force_orbitalfree	Force doing a calculation without orbitals

Definition at line 183 of file xc_vxc.F90.

xc_update_internal_quantities()

subroutine xc_vxc_oct_m::xc_update_internal_quantities ( type(grid_t), intent(in)  gr, type(xc_t), intent(inout), target  xcs, type(states_elec_t), intent(in)  st, type(kpoints_t), intent(in)  kpoints, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, real(real64), dimension(:,:), intent(in), target  rho, type(internal_quantities_t), intent(inout)  quantities, integer, intent(in)  ispin, real(real64), intent(in)  rcell_volume, logical, intent(in), optional  force_orbitalfree  )

private

Given a functional, we are updating/transfering/computing the needed internal quantities that are later needed to perform an actual call to xc_compute_vxc.

Parameters

[in]	gr	Discretization and the derivative operators and details
[in,out]	xcs	Details about the xc functional used
[in]	st	State of the system (wavefunction,eigenvalues...)
[in,out]	quantities	Internal quantities
[in]	ispin	Number of spin channels
[in]	rcell_volume	Lattice unit cell volume.
[in]	force_orbitalfree	Force doing a calculation without orbitals

Definition at line 222 of file xc_vxc.F90.

xc_release_internal_quantities()

subroutine xc_vxc_oct_m::xc_release_internal_quantities ( type(internal_quantities_t), intent(inout)  quantities )

private

Definition at line 393 of file xc_vxc.F90.

xc_compute_vxc()

subroutine xc_vxc_oct_m::xc_compute_vxc ( type(derivatives_t), intent(in)  der, type(xc_t), intent(inout), target  xcs, type(states_elec_t), intent(in)  st, type(poisson_t), intent(in)  psolver, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(internal_quantities_t), intent(inout)  quantities, integer, intent(in)  ispin, real(real64), dimension(:,:), intent(inout), optional, contiguous  vxc, real(real64), intent(inout), optional  ex, real(real64), intent(inout), optional  ec, real(real64), intent(inout), optional  deltaxc, real(real64), dimension(:,:), intent(inout), optional, contiguous  vtau, real(real64), dimension(:), intent(out), optional, target  ex_density, real(real64), dimension(:), intent(out), optional, target  ec_density, real(real64), dimension(:,:), intent(out), optional  stress_xc  )

private

Parameters

[in]	der	Discretization and the derivative operators and details
[in,out]	xcs	Details about the xc functional used
[in]	st	State of the system (wavefunction,eigenvalues...)
[in,out]	quantities	Internal quantities
[in]	ispin	Number of spin channels
[in,out]	vxc	XC potential
[in,out]	ex	Exchange energy.
[in,out]	ec	Correlation energy.
[in,out]	deltaxc	The XC derivative discontinuity
[in,out]	vtau	Derivative wrt (two times kinetic energy density)
[out]	ex_density	The exchange energy density
[out]	ec_density	The correlation energy density
[out]	stress_xc	GGA and beyond contribution to the stress tensor

Definition at line 408 of file xc_vxc.F90.

functional_needs_laplacian()

pure logical function xc_vxc_oct_m::functional_needs_laplacian ( type(xc_functional_t), dimension(:), intent(in)  functl )

private

Definition at line 1120 of file xc_vxc.F90.

xc_density_correction_calc()

subroutine xc_vxc_oct_m::xc_density_correction_calc ( type(xc_t), intent(in)  xcs, type(derivatives_t), intent(in)  der, type(poisson_t), intent(in)  psolver, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, integer, intent(in)  nspin, real(real64), dimension(:, :), intent(in)  density, real(real64), dimension(:), intent(inout)  refvx, real(real64), dimension(:, :), intent(inout)  vxc, real(real64), intent(out), optional  deltaxc  )

private

Definition at line 1135 of file xc_vxc.F90.

get_qxc()

real(real64) function xc_vxc_oct_m::get_qxc ( type(mesh_t), intent(in)  mesh, real(real64), dimension(:), intent(in)  nxc, real(real64), dimension(:), intent(in)  density, real(real64), intent(in)  ncutoff  )

private

Definition at line 1330 of file xc_vxc.F90.

copy_global_to_local()

subroutine xc_vxc_oct_m::copy_global_to_local ( real(real64), dimension(:,:), intent(in)  global, real(real64), dimension(:,:), intent(out)  local, integer, intent(in)  n_block, integer, intent(in)  nspin, integer, intent(in)  ip  )

private

Definition at line 1365 of file xc_vxc.F90.

copy_local_to_global()

subroutine xc_vxc_oct_m::copy_local_to_global ( real(real64), dimension(:,:), intent(in)  local, real(real64), dimension(:,:), intent(inout)  global, integer, intent(in)  n_block, integer, intent(in)  spin_channels, integer, intent(in)  ip  )

private

Definition at line 1386 of file xc_vxc.F90.