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lda_u_oct_m::lda_u_t Module Reference

Class to describe DFT+U parameters. More...

Detailed Description

Class to describe DFT+U parameters.

Definition at line 213 of file lda_u.F90.

Public Attributes

integer, public level = DFT_U_NONE
 DFT+U level. More...
 
real(real64), dimension(:,:,:,:), allocatable, public dn
 Occupation matrices for the standard scheme. More...
 
complex(real64), dimension(:,:,:,:), allocatable, public zn
 
real(real64), dimension(:,:,:,:), allocatable, public dn_alt
 Stores the renomalized occ. matrices. More...
 
complex(real64), dimension(:,:,:,:), allocatable, public zn_alt
 if the ACBN0 functional is used More...
 
real(real64), dimension(:,:,:,:,:), allocatable, public coulomb
 Coulomb integrals for all the system. More...
 
complex(real64), dimension(:,:,:,:,:,:,:), allocatable, public zcoulomb
 Coulomb integrals for all the system. More...
 
type(orbitalbasis_t), public basis
 The full basis of localized orbitals. More...
 
type(orbitalset_t), dimension(:), pointer, public orbsets => NULL()
 All the orbital setss of the system. More...
 
integer, public norbsets = 0
 
integer, public nspins = 0
 
integer, public spin_channels = 0
 
integer, public maxnorbs = 0
 Maximal number of orbitals for all the atoms. More...
 
logical, public intersite = .false.
 intersite V are computed or not More...
 
logical, public basisfromstates = .false.
 We can construct the localized basis from user-defined states. More...
 
integer, public maxneighbors = 0
 
real(real64), dimension(:,:,:,:,:), allocatable, public dn_ij
 
real(real64), dimension(:,:,:,:,:), allocatable, public dn_alt_ij
 
real(real64), dimension(:,:,:,:,:), allocatable, public dn_alt_ii
 
complex(real64), dimension(:,:,:,:,:), allocatable, public zn_ij
 
complex(real64), dimension(:,:,:,:,:), allocatable, public zn_alt_ij
 
complex(real64), dimension(:,:,:,:,:), allocatable, public zn_alt_ii
 

Private Attributes

real(real64), dimension(:,:,:,:), allocatable dv
 Potentials for the standard scheme. More...
 
complex(real64), dimension(:,:,:,:), allocatable zv
 
real(real64), dimension(:,:,:,:,:), allocatable renorm_occ
 On-site occupations (for the ACBN0 functional) More...
 
integer nspecies = 0
 
integer max_np = 0
 Maximum number of points in all orbitals submesh spheres. More...
 
logical useallorbitals = .false.
 Do we use all atomic orbitals possible. More...
 
logical skipsorbitals = .true.
 Not using s orbitals. More...
 
logical freeze_occ = .false.
 Occupation matrices are not recomputed during TD evolution. More...
 
logical freeze_u = .false.
 U is not recomputed during TD evolution. More...
 
real(real64) intersite_radius = M_ZERO
 Maximal distance for considering neighboring atoms. More...
 
real(real64) acbn0_screening = M_ONE
 We use or not the screening in the ACBN0 functional. More...
 
integer, dimension(:), allocatable basisstates
 The indices of states used to construct a localized basis. More...
 
integer, dimension(:), allocatable basisstates_os
 The index of the orbital set to which belongs the state specified in basisstate(:) More...
 
logical rot_inv = .false.
 Use a rotationally invariant formula for U and J (ACBN0 case) More...
 
integer double_couting = DFT_U_FLL
 Double-couting term. More...
 
integer sm_poisson = SM_POISSON_DIRECT
 Poisson solver used for computing Coulomb integrals. More...
 
real(real64), dimension(:), allocatable dc_alpha
 Mixing of the double-couting term. More...
 
type(lattice_vectors_t), pointer latt
 
type(distributed_t) orbs_dist
 
logical symmetrize_occ_matrices
 Do we symmetrize the occupation matrices or not. More...
 
integer, dimension(:,:), allocatable inv_map_symm
 Mapping between orbital sets. More...
 
integer nsym
 Number of symmetries. More...
 
real(real64), dimension(:,:,:,:), allocatable symm_weight
 Weight of the rotated orbital in the basis of the orbitals. More...
 

Member Data Documentation

◆ level

integer, public lda_u_oct_m::lda_u_t::level = DFT_U_NONE

DFT+U level.

Definition at line 215 of file lda_u.F90.

◆ dn

real(real64), dimension(:,:,:,:), allocatable, public lda_u_oct_m::lda_u_t::dn

Occupation matrices for the standard scheme.

Definition at line 218 of file lda_u.F90.

◆ dv

real(real64), dimension(:,:,:,:), allocatable lda_u_oct_m::lda_u_t::dv
private

Potentials for the standard scheme.

Definition at line 219 of file lda_u.F90.

◆ zn

complex(real64), dimension(:,:,:,:), allocatable, public lda_u_oct_m::lda_u_t::zn

Definition at line 222 of file lda_u.F90.

◆ zv

complex(real64), dimension(:,:,:,:), allocatable lda_u_oct_m::lda_u_t::zv
private

Definition at line 223 of file lda_u.F90.

◆ dn_alt

real(real64), dimension(:,:,:,:), allocatable, public lda_u_oct_m::lda_u_t::dn_alt

Stores the renomalized occ. matrices.

Definition at line 224 of file lda_u.F90.

◆ zn_alt

complex(real64), dimension(:,:,:,:), allocatable, public lda_u_oct_m::lda_u_t::zn_alt

if the ACBN0 functional is used

Definition at line 225 of file lda_u.F90.

◆ renorm_occ

real(real64), dimension(:,:,:,:,:), allocatable lda_u_oct_m::lda_u_t::renorm_occ
private

On-site occupations (for the ACBN0 functional)

Definition at line 227 of file lda_u.F90.

◆ coulomb

real(real64), dimension(:,:,:,:,:), allocatable, public lda_u_oct_m::lda_u_t::coulomb

Coulomb integrals for all the system.

Definition at line 230 of file lda_u.F90.

◆ zcoulomb

complex(real64), dimension(:,:,:,:,:,:,:), allocatable, public lda_u_oct_m::lda_u_t::zcoulomb

Coulomb integrals for all the system.

Definition at line 232 of file lda_u.F90.

◆ basis

type(orbitalbasis_t), public lda_u_oct_m::lda_u_t::basis

The full basis of localized orbitals.

Definition at line 235 of file lda_u.F90.

◆ orbsets

type(orbitalset_t), dimension(:), pointer, public lda_u_oct_m::lda_u_t::orbsets => NULL()

All the orbital setss of the system.

Definition at line 236 of file lda_u.F90.

◆ norbsets

integer, public lda_u_oct_m::lda_u_t::norbsets = 0

Definition at line 237 of file lda_u.F90.

◆ nspins

integer, public lda_u_oct_m::lda_u_t::nspins = 0

Definition at line 239 of file lda_u.F90.

◆ spin_channels

integer, public lda_u_oct_m::lda_u_t::spin_channels = 0

Definition at line 240 of file lda_u.F90.

◆ nspecies

integer lda_u_oct_m::lda_u_t::nspecies = 0
private

Definition at line 241 of file lda_u.F90.

◆ maxnorbs

integer, public lda_u_oct_m::lda_u_t::maxnorbs = 0

Maximal number of orbitals for all the atoms.

Definition at line 242 of file lda_u.F90.

◆ max_np

integer lda_u_oct_m::lda_u_t::max_np = 0
private

Maximum number of points in all orbitals submesh spheres.

Definition at line 243 of file lda_u.F90.

◆ useallorbitals

logical lda_u_oct_m::lda_u_t::useallorbitals = .false.
private

Do we use all atomic orbitals possible.

Definition at line 245 of file lda_u.F90.

◆ skipsorbitals

logical lda_u_oct_m::lda_u_t::skipsorbitals = .true.
private

Not using s orbitals.

Definition at line 246 of file lda_u.F90.

◆ freeze_occ

logical lda_u_oct_m::lda_u_t::freeze_occ = .false.
private

Occupation matrices are not recomputed during TD evolution.

Definition at line 247 of file lda_u.F90.

◆ freeze_u

logical lda_u_oct_m::lda_u_t::freeze_u = .false.
private

U is not recomputed during TD evolution.

Definition at line 248 of file lda_u.F90.

◆ intersite

logical, public lda_u_oct_m::lda_u_t::intersite = .false.

intersite V are computed or not

Definition at line 249 of file lda_u.F90.

◆ intersite_radius

real(real64) lda_u_oct_m::lda_u_t::intersite_radius = M_ZERO
private

Maximal distance for considering neighboring atoms.

Definition at line 250 of file lda_u.F90.

◆ basisfromstates

logical, public lda_u_oct_m::lda_u_t::basisfromstates = .false.

We can construct the localized basis from user-defined states.

Definition at line 251 of file lda_u.F90.

◆ acbn0_screening

real(real64) lda_u_oct_m::lda_u_t::acbn0_screening = M_ONE
private

We use or not the screening in the ACBN0 functional.

Definition at line 252 of file lda_u.F90.

◆ basisstates

integer, dimension(:), allocatable lda_u_oct_m::lda_u_t::basisstates
private

The indices of states used to construct a localized basis.

Definition at line 253 of file lda_u.F90.

◆ basisstates_os

integer, dimension(:), allocatable lda_u_oct_m::lda_u_t::basisstates_os
private

The index of the orbital set to which belongs the state specified in basisstate(:)

Definition at line 254 of file lda_u.F90.

◆ rot_inv

logical lda_u_oct_m::lda_u_t::rot_inv = .false.
private

Use a rotationally invariant formula for U and J (ACBN0 case)

Definition at line 255 of file lda_u.F90.

◆ double_couting

integer lda_u_oct_m::lda_u_t::double_couting = DFT_U_FLL
private

Double-couting term.

Definition at line 256 of file lda_u.F90.

◆ sm_poisson

integer lda_u_oct_m::lda_u_t::sm_poisson = SM_POISSON_DIRECT
private

Poisson solver used for computing Coulomb integrals.

Definition at line 257 of file lda_u.F90.

◆ dc_alpha

real(real64), dimension(:), allocatable lda_u_oct_m::lda_u_t::dc_alpha
private

Mixing of the double-couting term.

Definition at line 258 of file lda_u.F90.

◆ latt

type(lattice_vectors_t), pointer lda_u_oct_m::lda_u_t::latt
private

Definition at line 260 of file lda_u.F90.

◆ orbs_dist

type(distributed_t) lda_u_oct_m::lda_u_t::orbs_dist
private

Definition at line 262 of file lda_u.F90.

◆ maxneighbors

integer, public lda_u_oct_m::lda_u_t::maxneighbors = 0

Definition at line 265 of file lda_u.F90.

◆ dn_ij

real(real64), dimension(:,:,:,:,:), allocatable, public lda_u_oct_m::lda_u_t::dn_ij

Definition at line 266 of file lda_u.F90.

◆ dn_alt_ij

real(real64), dimension(:,:,:,:,:), allocatable, public lda_u_oct_m::lda_u_t::dn_alt_ij

Definition at line 266 of file lda_u.F90.

◆ dn_alt_ii

real(real64), dimension(:,:,:,:,:), allocatable, public lda_u_oct_m::lda_u_t::dn_alt_ii

Definition at line 266 of file lda_u.F90.

◆ zn_ij

complex(real64), dimension(:,:,:,:,:), allocatable, public lda_u_oct_m::lda_u_t::zn_ij

Definition at line 267 of file lda_u.F90.

◆ zn_alt_ij

complex(real64), dimension(:,:,:,:,:), allocatable, public lda_u_oct_m::lda_u_t::zn_alt_ij

Definition at line 267 of file lda_u.F90.

◆ zn_alt_ii

complex(real64), dimension(:,:,:,:,:), allocatable, public lda_u_oct_m::lda_u_t::zn_alt_ii

Definition at line 267 of file lda_u.F90.

◆ symmetrize_occ_matrices

logical lda_u_oct_m::lda_u_t::symmetrize_occ_matrices
private

Do we symmetrize the occupation matrices or not.

Definition at line 270 of file lda_u.F90.

◆ inv_map_symm

integer, dimension(:,:), allocatable lda_u_oct_m::lda_u_t::inv_map_symm
private

Mapping between orbital sets.

Definition at line 271 of file lda_u.F90.

◆ nsym

integer lda_u_oct_m::lda_u_t::nsym
private

Number of symmetries.

Definition at line 272 of file lda_u.F90.

◆ symm_weight

real(real64), dimension(:,:,:,:), allocatable lda_u_oct_m::lda_u_t::symm_weight
private

Weight of the rotated orbital in the basis of the orbitals.

Definition at line 273 of file lda_u.F90.

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