eigensolver_oct_m::eigensolver_t Type Reference

Detailed Description

Definition at line 169 of file eigensolver.F90.

Public Attributes
integer, public	es_type
	which eigensolver to use More...
real(real64), public	tolerance
integer, public	es_maxiter
real(real64), dimension(:, :), allocatable, public	diff
	Stores information about how well it performed. More...
integer, public	matvec
integer, dimension(:), allocatable, public	converged
	Number of converged states, per k-point. More...
type(preconditioner_t), public	pre
	Stores information about the preconditioning. More...
logical, public	folded_spectrum
logical, public	orthogonalize_to_all
integer, public	conjugate_direction
logical, public	additional_terms
real(real64), public	energy_change_threshold
type(eigen_chebyshev_t), public	cheby_params

Private Member Functions
procedure	run => eigensolver_run

Private Attributes
real(real64)	tau
	timestep for imaginary-time propagation More...
real(real64)	tau0
	initial timestep for imaginary-time propagation More...
real(real64)	time
	cumulative time for imaginary-time propagation More...
integer	it_propagator
	propagator for imaginary-time propagation More...
type(potential_interpolation_t)	vks_old
	storage for potential interpolation More...
real(real64), dimension(:, :), allocatable	normalization_energies
	Normalization energies for tracking convergence in. More...
real(real64), dimension(:, :), allocatable	normalization_energies_prev
	Normalization energies from previous step for tracking convergence in evolution eigensolver. More...
logical	variable_timestep
type(subspace_t)	sdiag
	Store routine used for subspace diagonalisation. More...
integer	rmmdiis_minimization_iter
type(exponential_t)	exponential_operator

Member Function/Subroutine Documentation

run()

procedure eigensolver_oct_m::eigensolver_t::run

private

Definition at line 213 of file eigensolver.F90.

Member Data Documentation

es_type

integer, public eigensolver_oct_m::eigensolver_t::es_type

which eigensolver to use

Definition at line 171 of file eigensolver.F90.

tolerance

real(real64), public eigensolver_oct_m::eigensolver_t::tolerance

Definition at line 173 of file eigensolver.F90.

es_maxiter

integer, public eigensolver_oct_m::eigensolver_t::es_maxiter

Definition at line 174 of file eigensolver.F90.

tau

real(real64) eigensolver_oct_m::eigensolver_t::tau

private

timestep for imaginary-time propagation

Definition at line 176 of file eigensolver.F90.

tau0

real(real64) eigensolver_oct_m::eigensolver_t::tau0

private

initial timestep for imaginary-time propagation

Definition at line 177 of file eigensolver.F90.

time

real(real64) eigensolver_oct_m::eigensolver_t::time

private

cumulative time for imaginary-time propagation

Definition at line 178 of file eigensolver.F90.

it_propagator

integer eigensolver_oct_m::eigensolver_t::it_propagator

private

propagator for imaginary-time propagation

Definition at line 179 of file eigensolver.F90.

vks_old

type(potential_interpolation_t) eigensolver_oct_m::eigensolver_t::vks_old

private

storage for potential interpolation

Definition at line 180 of file eigensolver.F90.

normalization_energies

real(real64), dimension(:, :), allocatable eigensolver_oct_m::eigensolver_t::normalization_energies

private

Normalization energies for tracking convergence in.

Definition at line 181 of file eigensolver.F90.

normalization_energies_prev

real(real64), dimension(:, :), allocatable eigensolver_oct_m::eigensolver_t::normalization_energies_prev

private

Normalization energies from previous step for tracking convergence in evolution eigensolver.

Definition at line 183 of file eigensolver.F90.

variable_timestep

logical eigensolver_oct_m::eigensolver_t::variable_timestep

private

Definition at line 185 of file eigensolver.F90.

diff

real(real64), dimension(:, :), allocatable, public eigensolver_oct_m::eigensolver_t::diff

Stores information about how well it performed.

Diff in nst states, per k-point

Definition at line 188 of file eigensolver.F90.

matvec

integer, public eigensolver_oct_m::eigensolver_t::matvec

Definition at line 189 of file eigensolver.F90.

converged

integer, dimension(:), allocatable, public eigensolver_oct_m::eigensolver_t::converged

Number of converged states, per k-point.

Definition at line 190 of file eigensolver.F90.

pre

type(preconditioner_t), public eigensolver_oct_m::eigensolver_t::pre

Stores information about the preconditioning.

Definition at line 193 of file eigensolver.F90.

sdiag

type(subspace_t) eigensolver_oct_m::eigensolver_t::sdiag

private

Store routine used for subspace diagonalisation.

Definition at line 196 of file eigensolver.F90.

rmmdiis_minimization_iter

integer eigensolver_oct_m::eigensolver_t::rmmdiis_minimization_iter

private

Definition at line 198 of file eigensolver.F90.

folded_spectrum

logical, public eigensolver_oct_m::eigensolver_t::folded_spectrum

Definition at line 200 of file eigensolver.F90.

orthogonalize_to_all

logical, public eigensolver_oct_m::eigensolver_t::orthogonalize_to_all

Definition at line 203 of file eigensolver.F90.

conjugate_direction

integer, public eigensolver_oct_m::eigensolver_t::conjugate_direction

Definition at line 204 of file eigensolver.F90.

additional_terms

logical, public eigensolver_oct_m::eigensolver_t::additional_terms

Definition at line 205 of file eigensolver.F90.

energy_change_threshold

real(real64), public eigensolver_oct_m::eigensolver_t::energy_change_threshold

Definition at line 206 of file eigensolver.F90.

cheby_params

type(eigen_chebyshev_t), public eigensolver_oct_m::eigensolver_t::cheby_params

Definition at line 209 of file eigensolver.F90.

exponential_operator

type(exponential_t) eigensolver_oct_m::eigensolver_t::exponential_operator

private

Definition at line 211 of file eigensolver.F90.

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

• electrons/eigensolver.F90