Octopus
Public Attributes | Private Attributes | List of all members
xc_oep_oct_m::xc_oep_t Type Reference

Detailed Description

Definition at line 190 of file xc_oep.F90.

Inheritance diagram for xc_oep_oct_m::xc_oep_t:
Inheritance graph

Public Attributes

integer, public level
 0 = no oep, 1 = Slater, 2 = KLI, 4 = full OEP More...
 
real(real64), dimension(:,:), allocatable, public vxc
 
real(real64), dimension(:,:,:), allocatable, public uxc_bar
 
real(real64), public norm2ss
 
integer, public type = -1
 

Private Attributes

real(real64) mixing
 how much of the function S(r) to add to vxc in every iteration More...
 
integer mixing_scheme
 
type(lr_t) lr
 to solve the equation H psi = b More...
 
type(linear_solver_t) solver
 
type(scf_tol_t) scftol
 
integer eigen_n
 
integer, dimension(:), allocatable eigen_type
 
integer, dimension(:), allocatable eigen_index
 
real(real64) socc
 
real(real64) sfact
 
real(real64), dimension(:, :, :, :), allocatable dlxc
 
complex(real64), dimension(:, :, :, :), allocatable zlxc
 
real(real64), dimension(:,:), allocatable vxc_old
 
real(real64), dimension(:,:), allocatable ss_old
 
integer noccst
 
type(scdm_t) scdm
 
logical scdm_for_pzsic
 

Member Data Documentation

◆ level

integer, public xc_oep_oct_m::xc_oep_t::level

0 = no oep, 1 = Slater, 2 = KLI, 4 = full OEP

Definition at line 191 of file xc_oep.F90.

◆ mixing

real(real64) xc_oep_oct_m::xc_oep_t::mixing
private

how much of the function S(r) to add to vxc in every iteration

Definition at line 192 of file xc_oep.F90.

◆ mixing_scheme

integer xc_oep_oct_m::xc_oep_t::mixing_scheme
private

Definition at line 193 of file xc_oep.F90.

◆ lr

type(lr_t) xc_oep_oct_m::xc_oep_t::lr
private

to solve the equation H psi = b

Definition at line 194 of file xc_oep.F90.

◆ solver

type(linear_solver_t) xc_oep_oct_m::xc_oep_t::solver
private

Definition at line 195 of file xc_oep.F90.

◆ scftol

type(scf_tol_t) xc_oep_oct_m::xc_oep_t::scftol
private

Definition at line 196 of file xc_oep.F90.

◆ eigen_n

integer xc_oep_oct_m::xc_oep_t::eigen_n
private

Definition at line 197 of file xc_oep.F90.

◆ eigen_type

integer, dimension(:), allocatable xc_oep_oct_m::xc_oep_t::eigen_type
private

Definition at line 198 of file xc_oep.F90.

◆ eigen_index

integer, dimension(:), allocatable xc_oep_oct_m::xc_oep_t::eigen_index
private

Definition at line 198 of file xc_oep.F90.

◆ socc

real(real64) xc_oep_oct_m::xc_oep_t::socc
private

Definition at line 199 of file xc_oep.F90.

◆ sfact

real(real64) xc_oep_oct_m::xc_oep_t::sfact
private

Definition at line 199 of file xc_oep.F90.

◆ vxc

real(real64), dimension(:,:), allocatable, public xc_oep_oct_m::xc_oep_t::vxc

Definition at line 200 of file xc_oep.F90.

◆ uxc_bar

real(real64), dimension(:,:,:), allocatable, public xc_oep_oct_m::xc_oep_t::uxc_bar

Definition at line 200 of file xc_oep.F90.

◆ dlxc

real(real64), dimension(:, :, :, :), allocatable xc_oep_oct_m::xc_oep_t::dlxc
private

Definition at line 201 of file xc_oep.F90.

◆ zlxc

complex(real64), dimension(:, :, :, :), allocatable xc_oep_oct_m::xc_oep_t::zlxc
private

Definition at line 202 of file xc_oep.F90.

◆ norm2ss

real(real64), public xc_oep_oct_m::xc_oep_t::norm2ss

Definition at line 203 of file xc_oep.F90.

◆ vxc_old

real(real64), dimension(:,:), allocatable xc_oep_oct_m::xc_oep_t::vxc_old
private

Definition at line 204 of file xc_oep.F90.

◆ ss_old

real(real64), dimension(:,:), allocatable xc_oep_oct_m::xc_oep_t::ss_old
private

Definition at line 204 of file xc_oep.F90.

◆ noccst

integer xc_oep_oct_m::xc_oep_t::noccst
private

Definition at line 205 of file xc_oep.F90.

◆ scdm

type(scdm_t) xc_oep_oct_m::xc_oep_t::scdm
private

Definition at line 207 of file xc_oep.F90.

◆ scdm_for_pzsic

logical xc_oep_oct_m::xc_oep_t::scdm_for_pzsic
private

Definition at line 208 of file xc_oep.F90.

◆ type

integer, public xc_oep_oct_m::xc_oep_t::type = -1

Definition at line 210 of file xc_oep.F90.

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