hgh_projector_oct_m Module Reference

Data Types
type	hgh_projector_t

Functions/Subroutines
subroutine, public	hgh_projector_init (hgh_p, sm, reltyp, spec, l, lm, so_strength)
subroutine, public	hgh_projector_end (hgh_p)
subroutine, public	dhgh_project (mesh, sm, hgh_p, ll, lmax, dim, psi, ppsi, reltype)
	dhgh_project calculates the action of the projector hgh_p on the psi wavefunction. The action of the projector hgh_p is defined as: More...
subroutine, public	dhgh_project_bra (mesh, sm, hgh_p, dim, reltype, psi, uvpsi)
	THREADSAFE. More...
subroutine, public	dhgh_project_ket (hgh_p, ll, lmax, dim, reltype, uvpsi, ppsi)
	THREADSAFE. More...
subroutine, public	zhgh_project (mesh, sm, hgh_p, ll, lmax, dim, psi, ppsi, reltype)
	zhgh_project calculates the action of the projector hgh_p on the psi wavefunction. The action of the projector hgh_p is defined as: More...
subroutine, public	zhgh_project_bra (mesh, sm, hgh_p, dim, reltype, psi, uvpsi)
	THREADSAFE. More...
subroutine, public	zhgh_project_ket (hgh_p, ll, lmax, dim, reltype, uvpsi, ppsi)
	THREADSAFE. More...

Function/Subroutine Documentation

hgh_projector_init()

subroutine, public hgh_projector_oct_m::hgh_projector_init	(	type(hgh_projector_t), intent(inout)	hgh_p,
		type(submesh_t), intent(in)	sm,
		integer, intent(in)	reltyp,
		class(pseudopotential_t), intent(in)	spec,
		integer, intent(in)	l,
		integer, intent(in)	lm,
		real(real64), intent(in)	so_strength
	)

Definition at line 156 of file hgh_projector.F90.

hgh_projector_end()

subroutine, public hgh_projector_oct_m::hgh_projector_end

(

type(hgh_projector_t), intent(inout)

hgh_p

)

Definition at line 188 of file hgh_projector.F90.

dhgh_project()

subroutine, public hgh_projector_oct_m::dhgh_project	(	type(mesh_t), intent(in)	mesh,
		type(submesh_t), intent(in)	sm,
		type(hgh_projector_t), dimension(-lmax:), intent(in)	hgh_p,
		integer, intent(in)	ll,
		integer, intent(in)	lmax,
		integer, intent(in)	dim,
		real(real64), dimension(:, :), intent(in)	psi,
		real(real64), dimension(:, :), intent(inout)	ppsi,
		integer, intent(in)	reltype
	)

dhgh_project calculates the action of the projector hgh_p on the psi wavefunction. The action of the projector hgh_p is defined as:

\[ \hat{hgh_p} |psi> = \sum_{ij}^3 p\%h(i,j) |hgh_p\%p(:, i)><hgh_p\%p(:, j)|psi> \]

The result is summed up to ppsi.

If including the spin-orbit coupling there is another term to be added to ppsi:

\[ \sum_{ij}^3\sum{k}^3 p\%k(i,j) |hgh_p\%p(:, i)><hgh_p\%lp(:, k, j)|\hat{S(k)}|psi> \]

Parameters

[in]	psi	(hgh%n_s, dim)
[in,out]	ppsi	(hgh%n_s, dim)

Definition at line 281 of file hgh_projector.F90.

dhgh_project_bra()

subroutine, public hgh_projector_oct_m::dhgh_project_bra	(	type(mesh_t), intent(in)	mesh,
		type(submesh_t), intent(in)	sm,
		type(hgh_projector_t), intent(in)	hgh_p,
		integer, intent(in)	dim,
		integer, intent(in)	reltype,
		real(real64), dimension(:, :), intent(in)	psi,
		real(real64), dimension(:,:), intent(out)	uvpsi
	)

THREADSAFE.

Parameters

[out]

uvpsi

(dim, 3)

Definition at line 307 of file hgh_projector.F90.

dhgh_project_ket()

subroutine, public hgh_projector_oct_m::dhgh_project_ket	(	type(hgh_projector_t), dimension(-lmax:), intent(in)	hgh_p,
		integer, intent(in)	ll,
		integer, intent(in)	lmax,
		integer, intent(in)	dim,
		integer, intent(in)	reltype,
		real(real64), dimension(:,:,-ll:), intent(in)	uvpsi,
		real(real64), dimension(:, :), intent(inout)	ppsi
	)

THREADSAFE.

Parameters

[in]

uvpsi

(dim, 3, 2*ll+1)

Definition at line 392 of file hgh_projector.F90.

zhgh_project()

subroutine, public hgh_projector_oct_m::zhgh_project	(	type(mesh_t), intent(in)	mesh,
		type(submesh_t), intent(in)	sm,
		type(hgh_projector_t), dimension(-lmax:), intent(in)	hgh_p,
		integer, intent(in)	ll,
		integer, intent(in)	lmax,
		integer, intent(in)	dim,
		complex(real64), dimension(:, :), intent(in)	psi,
		complex(real64), dimension(:, :), intent(inout)	ppsi,
		integer, intent(in)	reltype
	)

zhgh_project calculates the action of the projector hgh_p on the psi wavefunction. The action of the projector hgh_p is defined as:

\[ \hat{hgh_p} |psi> = \sum_{ij}^3 p\%h(i,j) |hgh_p\%p(:, i)><hgh_p\%p(:, j)|psi> \]

The result is summed up to ppsi.

If including the spin-orbit coupling there is another term to be added to ppsi:

\[ \sum_{ij}^3\sum{k}^3 p\%k(i,j) |hgh_p\%p(:, i)><hgh_p\%lp(:, k, j)|\hat{S(k)}|psi> \]

Parameters

[in]	psi	(hgh%n_s, dim)
[in,out]	ppsi	(hgh%n_s, dim)

Definition at line 584 of file hgh_projector.F90.

zhgh_project_bra()

subroutine, public hgh_projector_oct_m::zhgh_project_bra	(	type(mesh_t), intent(in)	mesh,
		type(submesh_t), intent(in)	sm,
		type(hgh_projector_t), intent(in)	hgh_p,
		integer, intent(in)	dim,
		integer, intent(in)	reltype,
		complex(real64), dimension(:, :), intent(in)	psi,
		complex(real64), dimension(:,:), intent(out)	uvpsi
	)

THREADSAFE.

Parameters

[out]

uvpsi

(dim, 3)

Definition at line 610 of file hgh_projector.F90.

zhgh_project_ket()

subroutine, public hgh_projector_oct_m::zhgh_project_ket	(	type(hgh_projector_t), dimension(-lmax:), intent(in)	hgh_p,
		integer, intent(in)	ll,
		integer, intent(in)	lmax,
		integer, intent(in)	dim,
		integer, intent(in)	reltype,
		complex(real64), dimension(:,:,-ll:), intent(in)	uvpsi,
		complex(real64), dimension(:, :), intent(inout)	ppsi
	)

THREADSAFE.

Parameters

[in]

uvpsi

(dim, 3, 2*ll+1)

Definition at line 695 of file hgh_projector.F90.