projector_oct_m::projector_t Type Reference

The projector data type is intended to hold the local and non-local parts of the pseudopotentials. The definition of the action of a projector (which is done through the X(project) subroutine) depends on the type of the projector. More...

Detailed Description

The projector data type is intended to hold the local and non-local parts of the pseudopotentials. The definition of the action of a projector (which is done through the X(project) subroutine) depends on the type of the projector.

There are five different types:

• local -> a local operator
• HGH projector -> "normal"
• normal Kleinman-Bylander projector (no spin-orbit)
• relativistic Kleinman-Bylander projector (includes spin-orbit)
• ultrasoft projector -> KB radial projectors with a full D_ij matrix

Definition at line 179 of file projector.F90.

Public Attributes
integer, public	type = PROJ_NONE
integer, public	lmax
integer, public	lloc
type(submesh_t), public	sphere
type(hgh_projector_t), dimension(:, :), allocatable, public	hgh_p
	Only one of the following structures should be used at once The one to be used depends on the value of type variable. More...
type(kb_projector_t), dimension(:, :), allocatable, public	kb_p
type(rkb_projector_t), dimension(:, :), allocatable, public	rkb_p
real(real64), dimension(:, :, :), allocatable, public	uspp_dij
real(real64), dimension(:, :, :), allocatable, public	uspp_qij
real(real64), dimension(:, :, :), allocatable, public	uspp_qfunc
integer, public	uspp_qfunc_lmax = -1
integer, public	uspp_qfunc_nbeta = 0
complex(real64), dimension(:, :, :), allocatable, public	phase

Private Attributes
integer	nprojections
integer	nik
integer	reltype

Member Data Documentation

type

integer, public projector_oct_m::projector_t::type = PROJ_NONE

Definition at line 181 of file projector.F90.

nprojections

integer projector_oct_m::projector_t::nprojections

private

Definition at line 182 of file projector.F90.

lmax

integer, public projector_oct_m::projector_t::lmax

Definition at line 183 of file projector.F90.

lloc

integer, public projector_oct_m::projector_t::lloc

Definition at line 184 of file projector.F90.

nik

integer projector_oct_m::projector_t::nik

private

Definition at line 185 of file projector.F90.

reltype

integer projector_oct_m::projector_t::reltype

private

Definition at line 186 of file projector.F90.

sphere

type(submesh_t), public projector_oct_m::projector_t::sphere

Definition at line 188 of file projector.F90.

hgh_p

type(hgh_projector_t), dimension(:, :), allocatable, public projector_oct_m::projector_t::hgh_p

Only one of the following structures should be used at once The one to be used depends on the value of type variable.

Definition at line 193 of file projector.F90.

kb_p

type(kb_projector_t), dimension(:, :), allocatable, public projector_oct_m::projector_t::kb_p

Definition at line 194 of file projector.F90.

rkb_p

type(rkb_projector_t), dimension(:, :), allocatable, public projector_oct_m::projector_t::rkb_p

Definition at line 195 of file projector.F90.

uspp_dij

real(real64), dimension(:, :, :), allocatable, public projector_oct_m::projector_t::uspp_dij

Definition at line 196 of file projector.F90.

uspp_qij

real(real64), dimension(:, :, :), allocatable, public projector_oct_m::projector_t::uspp_qij

Definition at line 197 of file projector.F90.

uspp_qfunc

real(real64), dimension(:, :, :), allocatable, public projector_oct_m::projector_t::uspp_qfunc

Definition at line 198 of file projector.F90.

uspp_qfunc_lmax

integer, public projector_oct_m::projector_t::uspp_qfunc_lmax = -1

Definition at line 199 of file projector.F90.

uspp_qfunc_nbeta

integer, public projector_oct_m::projector_t::uspp_qfunc_nbeta = 0

Definition at line 200 of file projector.F90.

phase

complex(real64), dimension(:, :, :), allocatable, public projector_oct_m::projector_t::phase

Definition at line 201 of file projector.F90.

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The documentation for this type was generated from the following file:

• hamiltonian/projector.F90