xc_noncollinear_oct_m Module Reference

Functions/Subroutines
subroutine, public	xc_get_nc_vxc (gr, xcs, st, kpoints, space, namespace, rho, vxc, ex, ec, vtau, ex_density, ec_density)
	This routines is similar to xc_get_vxc but for noncollinear functionals, which are not implemented in libxc. More...
subroutine	xc_nc_update_internal_quantities (gr, xcs, st, kpoints, space, namespace, rho, quantities)
	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_compute_vxc_nc (gr, xcs, st, namespace, quantities, vxc, ex, ec, vtau, ex_density, ec_density)
	This routines is similar to xc_update_internal_quantities but for noncollinear functionals, which are not implemented in libxc. More...
subroutine	nc_mgga_exc_vxc (functl, namespace, n_block, l_dens, l_sigma, l_ldens, l_tau, l_dedd, l_vsigma, l_deddldens, l_dedtau, l_zk)
	Interface between the generic call to get the energy and potential and the calls to each specific functionals. More...
subroutine	nc_br_vxc_exc (l_dens, l_sigma, l_ldens, l_tau, gamma, explicit, l_dedd, l_vsigma, l_dedldens, l_dedtau, l_zk)
	Computes the local curvature of the exchange-hole and get the corresponding values of x and b. More...
real(real64) function	nc_br_get_x (ldens, lcurv)
	Computes the coefficient x from the local density and the local curvature of the exchange hole, see Eq. B7 in PRB 107, 165111 (2023) More...
real(real64) function	nc_br_get_x_explicit (ldens, lcurv)
	Computes the coefficient x from the local density and the local curvature of the exchange hole, see Eq. B7 in PRB 107, 165111 (2023) More...
real(real64) function	nc_br_rtsafe (rhs, tol)
	This is inspired by the safe Newton-Raphson method from numerical recipies This function returns the value of x that fulfill the equation \(x exp(-2/3*x)/(x-2) = rhs\). More...
subroutine	nc_cs_vxc_exc (l_dens, l_sigma, l_ldens, l_tau, l_dedd, l_vsigma, l_dedldens, l_dedtau, l_zk)
	Implements the correlation energy functional defined in Tancogne-Dejean et al., PRB 107, 165111 (2023) More...
subroutine	copy_global_to_local (global, local, n_block, nspin, ip)
subroutine	copy_local_to_global (local, global, n_block, spin_channels, ip)
subroutine	xc_release_internal_quantities (quantities)

Function/Subroutine Documentation

xc_get_nc_vxc()

subroutine, public xc_noncollinear_oct_m::xc_get_nc_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(space_t), intent(in)	space,
		type(namespace_t), intent(in)	namespace,
		real(real64), dimension(:, :), intent(in)	rho,
		real(real64), dimension(:,:), intent(inout), contiguous	vxc,
		real(real64), intent(inout), optional	ex,
		real(real64), intent(inout), optional	ec,
		real(real64), dimension(:,:), intent(inout), optional	vtau,
		real(real64), dimension(:), intent(out), optional, target	ex_density,
		real(real64), dimension(:), intent(out), optional, target	ec_density
	)

This routines is similar to xc_get_vxc but for noncollinear functionals, which are not implemented in libxc.

Parameters

[in,out]	xcs	Details about the xc functional used
[in]	st	State of the system (wavefunction,eigenvalues...)
[in]	rho	Electronic density
[in,out]	vxc	XC potential
[in,out]	ex	Exchange energy.
[in,out]	ec	Correlation energy.
[in,out]	vtau	Derivative wrt (two times kinetic energy density)
[out]	ex_density	The exchange energy density
[out]	ec_density	The correlation energy density

Definition at line 166 of file xc_noncollinear.F90.

xc_nc_update_internal_quantities()

subroutine xc_noncollinear_oct_m::xc_nc_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(space_t), intent(in)  space, type(namespace_t), intent(in)  namespace, real(real64), dimension(:,:), intent(in), target  rho, type(internal_quantities_t), intent(inout)  quantities  )

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

Definition at line 198 of file xc_noncollinear.F90.

xc_compute_vxc_nc()

subroutine xc_noncollinear_oct_m::xc_compute_vxc_nc ( type(grid_t), intent(in)  gr, type(xc_t), intent(inout), target  xcs, type(states_elec_t), intent(in)  st, type(namespace_t), intent(in)  namespace, type(internal_quantities_t), intent(inout)  quantities, real(real64), dimension(:,:), intent(inout), contiguous  vxc, real(real64), intent(inout), optional  ex, real(real64), intent(inout), optional  ec, 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  )

private

This routines is similar to xc_update_internal_quantities but for noncollinear functionals, which are not implemented in libxc.

Parameters

[in,out]	xcs	Details about the xc functional used
[in]	st	State of the system (wavefunction,eigenvalues...)
[in,out]	quantities	Internal quantities
[in,out]	vxc	XC potential
[in,out]	ex	Exchange energy.
[in,out]	ec	Correlation energy.
[in,out]	vtau	Derivative wrt (two times kinetic energy density)
[out]	ex_density	The exchange energy density
[out]	ec_density	The correlation energy density

Definition at line 268 of file xc_noncollinear.F90.

nc_mgga_exc_vxc()

subroutine xc_noncollinear_oct_m::nc_mgga_exc_vxc ( type(xc_functional_t), intent(in)  functl, type(namespace_t), intent(in)  namespace, integer, intent(in)  n_block, real(real64), dimension(:,:), intent(in)  l_dens, real(real64), dimension(:,:), intent(in)  l_sigma, real(real64), dimension(:,:), intent(in)  l_ldens, real(real64), dimension(:,:), intent(in)  l_tau, real(real64), dimension(:,:), intent(out)  l_dedd, real(real64), dimension(:,:), intent(out)  l_vsigma, real(real64), dimension(:,:), intent(out)  l_deddldens, real(real64), dimension(:,:), intent(out)  l_dedtau, real(real64), dimension(:), intent(out), optional  l_zk  )

private

Interface between the generic call to get the energy and potential and the calls to each specific functionals.

Definition at line 738 of file xc_noncollinear.F90.

nc_br_vxc_exc()

subroutine xc_noncollinear_oct_m::nc_br_vxc_exc ( real(real64), dimension(:), intent(in)  l_dens, real(real64), dimension(:), intent(in)  l_sigma, real(real64), dimension(:), intent(in)  l_ldens, real(real64), dimension(:), intent(in)  l_tau, real(real64), intent(in)  gamma, logical, intent(in)  explicit, real(real64), dimension(:), intent(out)  l_dedd, real(real64), dimension(:), intent(out)  l_vsigma, real(real64), dimension(:), intent(out)  l_dedldens, real(real64), dimension(:), intent(out)  l_dedtau, real(real64), intent(out), optional  l_zk  )

private

Computes the local curvature of the exchange-hole and get the corresponding values of x and b.

This allows to compute the local Coulomb potential and the energy The exchange potential is finally constructed from the potential

Definition at line 836 of file xc_noncollinear.F90.

nc_br_get_x()

real(real64) function xc_noncollinear_oct_m::nc_br_get_x ( real(real64), intent(in)  ldens, real(real64), intent(in)  lcurv  )

private

Computes the coefficient x from the local density and the local curvature of the exchange hole, see Eq. B7 in PRB 107, 165111 (2023)

Definition at line 978 of file xc_noncollinear.F90.

nc_br_get_x_explicit()

real(real64) function xc_noncollinear_oct_m::nc_br_get_x_explicit ( real(real64), intent(in)  ldens, real(real64), intent(in)  lcurv  )

private

Computes the coefficient x from the local density and the local curvature of the exchange hole, see Eq. B7 in PRB 107, 165111 (2023)

Definition at line 997 of file xc_noncollinear.F90.

nc_br_rtsafe()

real(real64) function xc_noncollinear_oct_m::nc_br_rtsafe ( real(real64), intent(in)  rhs, real(real64), intent(in)  tol  )

private

This is inspired by the safe Newton-Raphson method from numerical recipies This function returns the value of x that fulfill the equation \(x exp(-2/3*x)/(x-2) = rhs\).

Definition at line 1060 of file xc_noncollinear.F90.

nc_cs_vxc_exc()

subroutine xc_noncollinear_oct_m::nc_cs_vxc_exc ( real(real64), dimension(:), intent(in)  l_dens, real(real64), dimension(:), intent(in)  l_sigma, real(real64), dimension(:), intent(in)  l_ldens, real(real64), dimension(:), intent(in)  l_tau, real(real64), dimension(:), intent(out)  l_dedd, real(real64), dimension(:), intent(out)  l_vsigma, real(real64), dimension(:), intent(out)  l_dedldens, real(real64), dimension(:), intent(out)  l_dedtau, real(real64), intent(out), optional  l_zk  )

private

Implements the correlation energy functional defined in Tancogne-Dejean et al., PRB 107, 165111 (2023)

Definition at line 1126 of file xc_noncollinear.F90.

copy_global_to_local()

subroutine xc_noncollinear_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 1231 of file xc_noncollinear.F90.

copy_local_to_global()

subroutine xc_noncollinear_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 1252 of file xc_noncollinear.F90.

xc_release_internal_quantities()

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

private

Definition at line 1273 of file xc_noncollinear.F90.