x_slater_oct_m Module Reference

Functions/Subroutines
subroutine, public	x_slater_calc (namespace, gr, space, exxop, st, kpoints, ex, vxc)
	Interface to X(slater_calc) More...
subroutine	get_rotation_matrix (dens, alpha, betar, betai)
	This routine get the SU(2) matrix that diagonalize the spin-density matrix. More...
subroutine	rotate_to_local (mat, alpha, betar, betai, alpha2, beta2, rot_mat)
	Rotation to the local frame Given a matrix in spin space, this routine rotates according to the rotation matrix R defined by the alpha and beta coefficients \(D = R M R^T\). More...
subroutine	rotate_to_global (mat, alpha, betar, betai, alpha2, beta2, rot_mat)
	Rotation to the global (Cartesian) frame. More...
subroutine	dslater_calc (namespace, gr, space, exxop, st, kpoints, ex, vxc)
subroutine	zslater_calc (namespace, gr, space, exxop, st, kpoints, ex, vxc)

Function/Subroutine Documentation

x_slater_calc()

subroutine, public x_slater_oct_m::x_slater_calc	(	type(namespace_t), intent(in)	namespace,
		type(grid_t), intent(in)	gr,
		class(space_t), intent(in)	space,
		type(exchange_operator_t), intent(in)	exxop,
		type(states_elec_t), intent(inout)	st,
		type(kpoints_t), intent(in)	kpoints,
		real(real64), intent(inout)	ex,
		real(real64), dimension(:,:), intent(inout), optional	vxc
	)

Interface to X(slater_calc)

Parameters

[in,out]

vxc

vxc(grmeshnp, stdnspin)

Definition at line 144 of file x_slater.F90.

get_rotation_matrix()

subroutine x_slater_oct_m::get_rotation_matrix ( real(real64), dimension(:), intent(in)  dens, real(real64), intent(out)  alpha, real(real64), intent(out)  betar, real(real64), intent(out)  betai  )

private

This routine get the SU(2) matrix that diagonalize the spin-density matrix.

The matrix has the following form

\[ \begin{pmatrix} \alpha & \beta \ -\beta^* & \alpha\ \end{pmatrix} \]

where \(\alpha\) is real.

Parameters

[in]	dens	spin-density matrix
[out]	betai	Coefficients of the matrix

Definition at line 178 of file x_slater.F90.

rotate_to_local()

subroutine x_slater_oct_m::rotate_to_local ( real(real64), dimension(:), intent(in)  mat, real(real64), intent(in)  alpha, real(real64), intent(in)  betar, real(real64), intent(in)  betai, real(real64), intent(in)  alpha2, real(real64), intent(in)  beta2, real(real64), dimension(:), intent(out)  rot_mat  )

private

Rotation to the local frame Given a matrix in spin space, this routine rotates according to the rotation matrix R defined by the alpha and beta coefficients \(D = R M R^T\).

Definition at line 214 of file x_slater.F90.

rotate_to_global()

subroutine x_slater_oct_m::rotate_to_global ( real(real64), dimension(:), intent(in)  mat, real(real64), intent(in)  alpha, real(real64), intent(in)  betar, real(real64), intent(in)  betai, real(real64), intent(in)  alpha2, real(real64), intent(in)  beta2, real(real64), dimension(:), intent(out)  rot_mat  )

private

Rotation to the global (Cartesian) frame.

Given a matrix in spin space, this routine rotates according to the rotation matrix R defined by the alpha and beta coefficients \(M = R^T D R\)

Definition at line 235 of file x_slater.F90.

dslater_calc()

subroutine x_slater_oct_m::dslater_calc ( type(namespace_t), intent(in)  namespace, type(grid_t), intent(in)  gr, class(space_t), intent(in)  space, type(exchange_operator_t), intent(in)  exxop, type(states_elec_t), intent(inout)  st, type(kpoints_t), intent(in)  kpoints, real(real64), intent(inout)  ex, real(real64), dimension(:,:), intent(inout), optional  vxc  )

private

Parameters

[in,out]

vxc

vxc(grmeshnp, stdnspin)

Definition at line 319 of file x_slater.F90.

zslater_calc()

subroutine x_slater_oct_m::zslater_calc ( type(namespace_t), intent(in)  namespace, type(grid_t), intent(in)  gr, class(space_t), intent(in)  space, type(exchange_operator_t), intent(in)  exxop, type(states_elec_t), intent(inout)  st, type(kpoints_t), intent(in)  kpoints, real(real64), intent(inout)  ex, real(real64), dimension(:,:), intent(inout), optional  vxc  )

private

Parameters

[in,out]

vxc

vxc(grmeshnp, stdnspin)

Definition at line 579 of file x_slater.F90.