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orbitalset_oct_m::orbitalset_t Type Reference

Detailed Description

Definition at line 160 of file orbitalset.F90.

Private Member Functions

procedure set_species_index => orbitalset_set_species_index
 

Private Attributes

integer nn
 
integer ll
 
integer ii
 
real(real64) jj
 
integer norbs
 
integer ndim
 
integer iatom
 
type(submesh_t) sphere
 The submesh of the orbital. More...
 
complex(real64), dimension(:,:), allocatable phase
 Correction to the global phase. More...
 
real(real64) ueff
 The effective U of the simplified rotational invariant form. More...
 
real(real64) ubar
 
real(real64) jbar
 
real(real64) alpha
 A potential used to constrained occupations, as defined in PRB 71, 035105 (2005) More...
 
integer nneighbors
 Number of neighbouring atoms on which the intersite. More...
 
real(real64), dimension(:,:), allocatable v_ij
 The list of intersite interaction parameters. More...
 
real(real64), dimension(:,:,:,:,:), allocatable coulomb_iijj
 Coulomb integrales with neighboring atoms. More...
 
complex(real64), dimension(:,:,:,:,:,:,:), allocatable zcoulomb_iijj
 Complex version of coulomb_IIJJ. More...
 
integer, dimension(:), allocatable map_os
 
complex(real64), dimension(:,:), allocatable phase_shift
 
real(real64) radius
 
class(species_t), pointer spec => null()
 
integer spec_index
 
real(real64), dimension(:,:,:), allocatable dorb
 The orbital, if real, on the submesh. More...
 
complex(real64), dimension(:,:,:), allocatable zorb
 The orbital, if complex, on the submesh. More...
 
complex(real64), dimension(:,:,:,:), allocatable eorb_submesh
 Orbitals with its phase factor, on the submesh. More...
 
complex(real64), dimension(:,:,:,:), allocatable eorb_mesh
 Orbitals with its phase factor, on the mesh. More...
 
integer ldorbs
 
integer ldorbs_eorb
 Lead dimension of the GPU buffers. More...
 
type(accel_mem_t) dbuff_orb
 
type(accel_mem_t) zbuff_orb
 The accel buffers containing the orbitals. More...
 
type(accel_mem_t), dimension(:), allocatable buff_eorb
 
logical use_submesh
 Do we use or not submeshes for the orbitals. More...
 
logical allocated_on_mesh
 How is the array allocated (if .false. they are allocated on a submesh) More...
 
type(poisson_t) poisson
 For computing the Coulomb integrals. More...
 

Member Function/Subroutine Documentation

◆ set_species_index()

procedure orbitalset_oct_m::orbitalset_t::set_species_index
private

Definition at line 202 of file orbitalset.F90.

Member Data Documentation

◆ nn

integer orbitalset_oct_m::orbitalset_t::nn
private

Definition at line 162 of file orbitalset.F90.

◆ ll

integer orbitalset_oct_m::orbitalset_t::ll
private

Definition at line 162 of file orbitalset.F90.

◆ ii

integer orbitalset_oct_m::orbitalset_t::ii
private

Definition at line 162 of file orbitalset.F90.

◆ jj

real(real64) orbitalset_oct_m::orbitalset_t::jj
private

Definition at line 163 of file orbitalset.F90.

◆ norbs

integer orbitalset_oct_m::orbitalset_t::norbs
private

Definition at line 164 of file orbitalset.F90.

◆ ndim

integer orbitalset_oct_m::orbitalset_t::ndim
private

Definition at line 165 of file orbitalset.F90.

◆ iatom

integer orbitalset_oct_m::orbitalset_t::iatom
private

Definition at line 166 of file orbitalset.F90.

◆ sphere

type(submesh_t) orbitalset_oct_m::orbitalset_t::sphere
private

The submesh of the orbital.

Definition at line 167 of file orbitalset.F90.

◆ phase

complex(real64), dimension(:,:), allocatable orbitalset_oct_m::orbitalset_t::phase
private

Correction to the global phase.

Definition at line 168 of file orbitalset.F90.

◆ ueff

real(real64) orbitalset_oct_m::orbitalset_t::ueff
private

The effective U of the simplified rotational invariant form.

Definition at line 170 of file orbitalset.F90.

◆ ubar

real(real64) orbitalset_oct_m::orbitalset_t::ubar
private

Definition at line 171 of file orbitalset.F90.

◆ jbar

real(real64) orbitalset_oct_m::orbitalset_t::jbar
private

Definition at line 171 of file orbitalset.F90.

◆ alpha

real(real64) orbitalset_oct_m::orbitalset_t::alpha
private

A potential used to constrained occupations, as defined in PRB 71, 035105 (2005)

Definition at line 172 of file orbitalset.F90.

◆ nneighbors

integer orbitalset_oct_m::orbitalset_t::nneighbors
private

Number of neighbouring atoms on which the intersite.

Definition at line 173 of file orbitalset.F90.

◆ v_ij

real(real64), dimension(:,:), allocatable orbitalset_oct_m::orbitalset_t::v_ij
private

The list of intersite interaction parameters.

Definition at line 175 of file orbitalset.F90.

◆ coulomb_iijj

real(real64), dimension(:,:,:,:,:), allocatable orbitalset_oct_m::orbitalset_t::coulomb_iijj
private

Coulomb integrales with neighboring atoms.

Definition at line 176 of file orbitalset.F90.

◆ zcoulomb_iijj

complex(real64), dimension(:,:,:,:,:,:,:), allocatable orbitalset_oct_m::orbitalset_t::zcoulomb_iijj
private

Complex version of coulomb_IIJJ.

Definition at line 177 of file orbitalset.F90.

◆ map_os

integer, dimension(:), allocatable orbitalset_oct_m::orbitalset_t::map_os
private

Definition at line 178 of file orbitalset.F90.

◆ phase_shift

complex(real64), dimension(:,:), allocatable orbitalset_oct_m::orbitalset_t::phase_shift
private

Definition at line 179 of file orbitalset.F90.

◆ radius

real(real64) orbitalset_oct_m::orbitalset_t::radius
private

Definition at line 181 of file orbitalset.F90.

◆ spec

class(species_t), pointer orbitalset_oct_m::orbitalset_t::spec => null()
private

Definition at line 182 of file orbitalset.F90.

◆ spec_index

integer orbitalset_oct_m::orbitalset_t::spec_index
private

Definition at line 183 of file orbitalset.F90.

◆ dorb

real(real64), dimension(:,:,:), allocatable orbitalset_oct_m::orbitalset_t::dorb
private

The orbital, if real, on the submesh.

Definition at line 185 of file orbitalset.F90.

◆ zorb

complex(real64), dimension(:,:,:), allocatable orbitalset_oct_m::orbitalset_t::zorb
private

The orbital, if complex, on the submesh.

Definition at line 186 of file orbitalset.F90.

◆ eorb_submesh

complex(real64), dimension(:,:,:,:), allocatable orbitalset_oct_m::orbitalset_t::eorb_submesh
private

Orbitals with its phase factor, on the submesh.

Definition at line 187 of file orbitalset.F90.

◆ eorb_mesh

complex(real64), dimension(:,:,:,:), allocatable orbitalset_oct_m::orbitalset_t::eorb_mesh
private

Orbitals with its phase factor, on the mesh.

Definition at line 189 of file orbitalset.F90.

◆ ldorbs

integer orbitalset_oct_m::orbitalset_t::ldorbs
private

Definition at line 191 of file orbitalset.F90.

◆ ldorbs_eorb

integer orbitalset_oct_m::orbitalset_t::ldorbs_eorb
private

Lead dimension of the GPU buffers.

Definition at line 191 of file orbitalset.F90.

◆ dbuff_orb

type(accel_mem_t) orbitalset_oct_m::orbitalset_t::dbuff_orb
private

Definition at line 192 of file orbitalset.F90.

◆ zbuff_orb

type(accel_mem_t) orbitalset_oct_m::orbitalset_t::zbuff_orb
private

The accel buffers containing the orbitals.

Definition at line 192 of file orbitalset.F90.

◆ buff_eorb

type(accel_mem_t), dimension (:), allocatable orbitalset_oct_m::orbitalset_t::buff_eorb
private

Definition at line 193 of file orbitalset.F90.

◆ use_submesh

logical orbitalset_oct_m::orbitalset_t::use_submesh
private

Do we use or not submeshes for the orbitals.

Definition at line 195 of file orbitalset.F90.

◆ allocated_on_mesh

logical orbitalset_oct_m::orbitalset_t::allocated_on_mesh
private

How is the array allocated (if .false. they are allocated on a submesh)

Definition at line 196 of file orbitalset.F90.

◆ poisson

type(poisson_t) orbitalset_oct_m::orbitalset_t::poisson
private

For computing the Coulomb integrals.

Definition at line 200 of file orbitalset.F90.

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