Input Variables

Description

Contains all global input variables which can be set by the user through the input file. A specific preocedure ed_read_input() should be called to read the input file using parse_input_variable() procedure from SciFortran. All variables are automatically set to a default, looked for and updated by reading into the file and, sequentially looked for and updated from command line (std.input) using the notation variable_name=variable_value(s) (case independent).

Quick access

Variables:: a_ph, bath_type, beta, bfile, cg_ftol, cg_grad, cg_method, cg_minimize_hh, cg_minimize_ver, cg_niter, cg_norm, cg_pow, cg_scheme, cg_stop, cg_weight, chidens_flag, chiexct_flag, chipair_flag, chispin_flag, cutoff, deltasc, dmft_error, ed_all_g, ed_finite_temp, ed_hw_bath, ed_input_file, ed_mode, ed_obs_all, ed_offset_bath, ed_print_chidens, ed_print_chiexct, ed_print_chipair, ed_print_chispin, ed_print_g, ed_print_g0, ed_print_sigma, ed_read_umatrix, ed_sectors, ed_sectors_shift, ed_solve_offdiag_gf, ed_sparse_h, ed_total_ud, ed_twin, ed_use_kanamori, ed_verbose, eps, exc_field, g_ph, g_ph_diag, gphfile, gs_threshold, hfile, hfmode, hlocfile, jh, jp, jx, jz_basis, jz_max, jz_max_value, lanc_dim_threshold, lanc_method, lanc_ncv_add, lanc_ncv_factor, lanc_ngfiter, lanc_niter, lanc_nstates_sector, lanc_nstates_step, lanc_nstates_total, lanc_tolerance, lfit, lmats, logfile, lpos, lreal, ltau, nbath, ncoeff, ndelta, nerr, nloop, norb, nph, nread, nspin, nsuccess, pair_field, ph_type, print_input_vars, print_sector_eigenvalues, rdm_flag, sb_field, sectorfile, spin_field_x, spin_field_y, spin_field_z, uloc, umatrix_file, ust, w0_ph, wfin, wini, xmax, xmin, xmu
Routines:: ed_read_input(), ed_update_input()

Used modules

ed_version: Contains the EDIpack version (git commit hash)

External modules

Variables

ed_input_vars/a_ph

Phonon forcing field coupled to displacement operator (constant)

Type:: real
Default:: 0d0

ed_input_vars/bath_type

Flag to select the bath geometry

normal : each impurity orbital has a set of bath levels in a star geometry

hybrid : all impurity orbitals communicate with the same set of bath levels in a star geometry

replica : the impurity communicates with clusters of the same form via an hybridization term \(V\mathbb{I}\)

general : extends replica so that each orbital has a different hybridization strength

Type:: character(len=8)
Default:: normal

ed_input_vars/beta

Inverse temperature, at zero temperature it is used as a IR cut-off.

Type:: real
Bindings:: Language = c, Name = beta
Default:: 1000d0

ed_input_vars/bfile

File where to retrieve/store the bath parameters

Type:: character(len=100)
Default:: hbasis[.used/restart]

ed_input_vars/cg_ftol

Tolerance in the conjugate-gradient fitting procedure

Type:: real
Default:: 1d-5

ed_input_vars/cg_grad

Flag to set the type of gradient evaluation (if cg_method = 0 )

0 : analytic

1 : numeric

Type:: integer
Default:: 0

ed_input_vars/cg_method

Conjugate-gradient fitting routine to be used:

0 : Numerical Recipes

1 :minimize (FORTRAN77 code)

Type:: integer
Default:: 0

ed_input_vars/cg_minimize_hh

Unknown parameter used in the CG minimize procedure ( for cg_grad = 1 )

Type:: real
Default:: 1d-4

ed_input_vars/cg_minimize_ver

If cg_grad = 1 , select which version of minimize.f to use

T : Lichtenstein (newer)

F : Krauth (older)

Type:: logical
Default:: F

ed_input_vars/cg_niter

Maximum number of iterations in the bath fitting procedure

Type:: integer
Default:: 500

ed_input_vars/cg_norm

Which norm to use in the evaluation of the \(\chi^{2}\) for matrix quantities.

ELEMENTAL : \(\chi^{2}\) is the sum of each component's \(\chi^{2}\)

FROBENIUS : \(\chi^{2}\) is calculated on the Frobenius norm (Matrix distance)

Warning

The Frobenius norm is currently implemented only for ed_bath = replica, general. Also, for cg_pow \(\neq 2\) the Frobenius norm is ill-defined, at least with respect to its usual mathematical meaning. The behavior of cg_norm=frobenius might be changed or removed in future versions of the code, breaking back-compatibility.

Type:: character(len=12)
Default:: ELEMENTAL

ed_input_vars/cg_pow

Power exponent in the \(\chi^{2}\) , according to \(\vert \mathcal{G}_{0}(i\omega_{n}) - G_{0}^{\mathrm{And}}(i\omega_{n}) \vert ^{\mathrm{cg\_pow}}\) or \(\vert \Delta(i\omega_{n})- \Delta^{\mathrm{And}}(i\omega_{n}) \vert ^{\mathrm{cg\_pow}}\)

Type:: integer
Default:: 2

ed_input_vars/cg_scheme

Which quantity to use in the bath fitting routine:

WEISS : the lattice Weiss field Green's function \(\mathcal{G}_{0}(i\omega_{n})\) is fitted

DELTA : the lattice Hybridization function \(\Delta(i\omega_{n})\) is fitted

Type:: character(len=6)
Default:: Weiss

ed_input_vars/cg_stop

Conjugate-gradient stopping condition

0 : 1 .and. 2

1 : \(\vert F_{n-1} -F_{n} \vert < \mathrm{tol} \cdot (1+F_{n})\)

2 : \(\vert\vert x_{n-1} -x_{n} \vert\vert <\mathrm{tol} \cdot (1+ \vert\vert x_{n} \vert\vert\))

Type:: integer
Default:: 0

ed_input_vars/cg_weight

Weight assigned to the imaginary frequency data points in the calculation of the \(\chi^{2}\)

0 : \(1\)

1 : \(\frac{1}{n}\)

2 : \(\frac{1}{\omega_{n}}\)

Type:: integer
Default:: 0

ed_input_vars/chidens_flag

Flag to activate charge susceptibility evaluation

Type:: logical
Bindings:: Language = c, Name = chidens_flag
Default:: F

ed_input_vars/chiexct_flag

Flag to activate excitonic susceptibility evaluation

Type:: logical
Bindings:: Language = c, Name = chiexct_flag
Default:: F

ed_input_vars/chipair_flag

Flag to activate pairing susceptibility evaluation

Type:: logical
Bindings:: Language = c, Name = chipair_flag
Default:: F

ed_input_vars/chispin_flag

Flag to activate spin susceptibility evaluation

Type:: logical
Bindings:: Language = c, Name = chispin_flag
Default:: F

ed_input_vars/cutoff

Spectrum cut-off, used to determine the number states to be retained

Type:: real
Default:: 1d-9

ed_input_vars/deltasc

Value of the SC symmetry breaking term (only used if ed_mode = superc )

Type:: real
Default:: 2d-2

ed_input_vars/dmft_error

Error threshold for DMFT convergence

Type:: real
Bindings:: Language = c, Name = dmft_error
Default:: 1d-5

ed_input_vars/ed_all_g

Flag to evaluate all the components of the impurity Green`s functions irrespective of the symmetries

Type:: logical
Default:: F

ed_input_vars/ed_finite_temp

Flag to set whether the problem is at finite temperature.If T then lanc_nstates_total must be greater than 1.

Type:: logical
Default:: F

ed_input_vars/ed_hw_bath

Half-bandwidth for bath level initialization if bath_type = normal, hybrid . The levels will be equispaced in the range [-hw,hw]

Type:: real
Default:: 2d0

ed_input_vars/ed_input_file

Name of input file

Type:: character(len=200)

ed_input_vars/ed_mode

Flag to set the ED mode

normal : normal

superc : s-wave superconductive (singlet pairing)

nonsu2 : broken SU(2) symmetry

Type:: character(len=7)
Default:: normal

ed_input_vars/ed_obs_all

Flag to print observables for every loop

Type:: logical
Default:: T

ed_input_vars/ed_offset_bath

Offset for the initialization of diagonal terms if bath_type = replica, general . The replicas will be equally spaced in the range [-offset,offset]

Type:: real
Default:: 1d-1

ed_input_vars/ed_print_chidens

Flag to print impurity dens susceptibility, if calculated

Type:: logical
Default:: T

ed_input_vars/ed_print_chiexct

Flag to print impurity exct susceptibility, if calculated

Type:: logical
Default:: T

ed_input_vars/ed_print_chipair

Flag to print impurity pair susceptibility, if calculated

Type:: logical
Default:: T

ed_input_vars/ed_print_chispin

Flag to print impurity spin susceptibility, if calculated

Type:: logical
Default:: T

ed_input_vars/ed_print_g

Flag to print impurity Green`s functions

Type:: logical
Default:: T

ed_input_vars/ed_print_g0

Flag to print impurity non-interacting Green`s functions

Type:: logical
Default:: T

ed_input_vars/ed_print_sigma

Flag to print impurity Self-energies

Type:: logical
Default:: T

ed_input_vars/ed_read_umatrix

Flag to enable ( T ) or not (F ) reading the two-body terms from an external filedefined by umatrix_file

Type:: logical
Bindings:: Language = c, Name = ed_read_umatrix
Default:: F

ed_input_vars/ed_sectors

Flag to reduce sector scan for the spectrum to specific sectors

Type:: logical
Default:: F

ed_input_vars/ed_sectors_shift

Additional sectors to be evaluated if ed_sectors is set. These are sectors with all the quantum numbers varying of at most by ed_sectors_shift around the sectors listed in ed_sectors.

Type:: integer
Default:: 1

ed_input_vars/ed_solve_offdiag_gf

Flag to select the calculation of the off-diagonal impurity GF. Set to T by default if bath_type is not normal

Type:: logical
Default:: F

ed_input_vars/ed_sparse_h

Flag to select storage of the Fock space Hamiltonian as a sparse matrix

T : \(H\) is stored. CPU intensive

F : on-the-fly \(H \cdot v\) product is stored. Memory intensive

Type:: logical
Default:: T

ed_input_vars/ed_total_ud

Flag to select which type of quantum numbers have to be considered (if ed_mode = normal)

T : blocks have different total \(N_{\uparrow}\) and \(N_{\downarrow}\)

F : blocks have different total \(N^{\alpha}_{\uparrow}\) and \(N^{\alpha}_{\downarrow}\)

where \(\alpha\) is the orbital index. Speeds up calculation in the case where orbitals are not hybridized

Type:: logical
Bindings:: Language = c, Name = ed_total_ud
Default:: T

ed_input_vars/ed_twin

Flag to reduce ( T ) or not (F ) the number of visited sector using twin symmetry

Type:: logical
Bindings:: Language = c, Name = ed_twin
Default:: F

ed_input_vars/ed_use_kanamori

Flag to enable ( T ) or not (F ) the use of the input variables ULOC, UST, JH, JX, JP for Hubbard-Kanamori coefficients.

Type:: logical
Bindings:: Language = c, Name = ed_use_kanamori
Default:: T

ed_input_vars/ed_verbose

Verbosity level:

0 : almost nothing

…

3 : most of the verbose output

…

5 : everything. Really, everything

Type:: integer
Default:: 3

ed_input_vars/eps

Broadening on the real frequency axis for Green's function and Susceptibility calculations.

Type:: real
Bindings:: Language = c, Name = eps
Default:: 1d-2

ed_input_vars/exc_field

External field coupling to exciton order parameter

Type:: real(4)
Default:: zero

ed_input_vars/g_ph

Electron-phonon coupling constant all

Type:: complex(•, •)
Attributes:: allocatable
Default:: zero

ed_input_vars/g_ph_diag

Type:: real(•)
Attributes:: allocatable

ed_input_vars/gphfile

File of Phonon couplings. Set to NONE to use only density couplings.

Type:: character(len=100)
Default:: NONE

ed_input_vars/gs_threshold

Energy threshold for ground state degeneracy loop up

Type:: real
Default:: 1d-9

ed_input_vars/hfile

File where to retrieve/store the bath parameters

Type:: character(len=100)
Default:: hamiltonian[.used/restart]

ed_input_vars/hfmode

Flag to set the form of the Hubbard-Kanamori interaction

T : \(U(n_{\uparrow}-\frac{1}{2})(n_{\downarrow}-\frac{1}{2})\)

F : \(Un_{\uparrow}n_{\downarrow}\)

Type:: logical
Default:: T

ed_input_vars/hlocfile

File to read the input local H from

Type:: character(len=100)
Default:: inputHLOC.in

ed_input_vars/jh

Hund's coupling constant

Type:: real
Bindings:: Language = c, Name = jh
Default:: 0.d0

ed_input_vars/jp

Coupling constant for the Pair-hopping interaction term

Type:: real
Bindings:: Language = c, Name = jp
Default:: 0.d0

ed_input_vars/jx

Coupling constant for the spin-eXchange interaction term

Type:: real
Bindings:: Language = c, Name = jx
Default:: 0.d0

ed_input_vars/jz_basis

Flag to enable the \(J_{z}\) basis in SOC calculations

Type:: logical
Default:: F

ed_input_vars/jz_max

Flag to enable a maximum value for \(J_{z}\)

Type:: logical
Default:: F

ed_input_vars/jz_max_value

Maximum value for Jz

Type:: real
Default:: 1000d0

ed_input_vars/lanc_dim_threshold

Minimal sector dimension for Lanczos diagonalization. Smaller sectors will be solved with Exact Diagonalization provided by Lapack

Type:: integer
Default:: 1024

ed_input_vars/lanc_method

Flag to select the Lanczos method to be used in the determination of the spectrum.

ARPACK : uses the Arnoldi algorithm

LANCZOS: uses an in-house Lanczos algorithm (limited to zero temperature)

Type:: character(len=12)
Default:: ARPACK

ed_input_vars/lanc_ncv_add

Offset to add to the size of the block to prevent it to become too small according to \(N_{cv}=\mathrm{lanc\_ncv\_factor} \cdot \mathrm{Neigen} + \mathrm{lanc\_ncv\_add}\)

Type:: integer
Default:: 0

ed_input_vars/lanc_ncv_factor

Size of the block used in Lanczos-Arpack by multiplying the required Neigen according to \(N_{cv}=\mathrm{lanc\_ncv\_factor} \cdot \mathrm{Neigen} + \mathrm{lanc\_ncv\_add}\)

Type:: integer
Default:: 10

ed_input_vars/lanc_ngfiter

Number of Lanczos iteration in GF determination. Number of moments.

Type:: integer
Default:: 200

ed_input_vars/lanc_niter

Max number of Lanczos iterations

Type:: integer
Default:: 512

ed_input_vars/lanc_nstates_sector

Max number of required eigenvalues per sector

Type:: integer
Default:: 2

ed_input_vars/lanc_nstates_step

Number of states added at each step for finite-temperature calculations: if the latest state included in thepartition function has a Boltzmann weight higher than cutoff, lanc_nstates_total will be increased by this amount at the next DMFT iteration.

Type:: integer
Default:: 2

ed_input_vars/lanc_nstates_total

Max number of states contributing to the partition function for finite-temperature calculations.It must be set to 1 for zero-temperature calculations, and to a greater value for finite-temperature calculations.

Type:: integer
Default:: 1

ed_input_vars/lanc_tolerance

Tolerance for the Lanczos iterations as used in Arpack and plain Lanczos

Type:: real
Default:: 1d-18

ed_input_vars/lfit

Number of frequencies for bath fitting

Type:: integer
Bindings:: Language = c, Name = lfit
Default:: 1000

ed_input_vars/lmats

Number of Matsubara frequencies

Type:: integer
Bindings:: Language = c, Name = lmats
Default:: 4096

ed_input_vars/logfile

Logfile unit

Type:: integer
Attributes:: save
Bindings:: Language = c, Name = logfile
Default:: 6

ed_input_vars/lpos

Number of points in Probability Distribution Function lattice for phonons

Type:: integer
Bindings:: Language = c, Name = lpos
Default:: 100

ed_input_vars/lreal

Number of real-axis frequencies

Type:: integer
Bindings:: Language = c, Name = lreal
Default:: 5000

ed_input_vars/ltau

Number of imaginary time points

Type:: integer
Bindings:: Language = c, Name = ltau
Default:: 1024

ed_input_vars/nbath

Number of bath sites:

bath_type = normal : number of bath sites per orbital

bath_type = hybrid : total number of bath sites

bath_type = replica/general : number of replicas

Type:: integer
Bindings:: Language = c, Name = nbath
Default:: 6

ed_input_vars/ncoeff

Multiplier for the ndelta value if xmu and its error are read from a file ( \(\mathrm{ndelta} \rightarrow \mathrm{ndelta} \cdot \mathrm{ncoeff}\) )

Type:: real
Default:: 1d0

ed_input_vars/ndelta

Initial chemical potential variation for fixed-density calculations

Type:: real
Default:: 1d-1

ed_input_vars/nerr

Error threshold for fixed-density calculations

Type:: real
Default:: 1d-4

ed_input_vars/nloop

Maximum number of DMFT loops

Type:: integer
Bindings:: Language = c, Name = nloop
Default:: 100

ed_input_vars/norb

Number of impurity orbitals (max 5 )

Type:: integer
Bindings:: Language = c, Name = norb
Default:: 1

ed_input_vars/nph

Max number of phonons allowed (cut off)

Type:: integer
Bindings:: Language = c, Name = nph
Default:: 0

ed_input_vars/nread

Target occupation value for fixed-density calculations. If set to 0.0 the calculation is assumed to be at fixed xmu

Type:: real
Bindings:: Language = c, Name = nread
Default:: 0d0

ed_input_vars/nspin

If 1, assume \(H_{\downarrow}\) = \(H_{\uparrow}\) . If 2 , the Hamiltonian needs to explicitly include spin-up and spin-down blocks

Type:: integer
Bindings:: Language = c, Name = nspin
Default:: 1

ed_input_vars/nsuccess

Number of repeated success to fall below convergence threshold

Type:: integer
Bindings:: Language = c, Name = nsuccess
Default:: 1

ed_input_vars/pair_field

Pair field per orbital coupling to s-wave order parameter component which explicitly appears in the impurity Hamiltonian

Type:: real(•)
Attributes:: allocatable
Default:: zero

ed_input_vars/ph_type

Shape of the e part of the e-ph interaction:

1 = orbital occupation

2 = orbital hybridization

Type:: integer
Default:: 1

ed_input_vars/print_input_vars

Flag to toggle the printing on the terminal output of a list of input variables and their values

Type:: logical
Default:: T

ed_input_vars/print_sector_eigenvalues

Flag to toggle the printing of the eigenvalues of each sectors to a file.

Type:: logical
Default:: T

ed_input_vars/rdm_flag

Flag to activate Reduced Density Matrix evaluation

Type:: logical
Default:: F

ed_input_vars/sb_field

Value of a symmetry breaking field for magnetic solutions

Type:: real
Bindings:: Language = c, Name = sb_field
Default:: 1d-1

ed_input_vars/sectorfile

File where to retrieve/store the sectors contributing to the spectrum

Type:: character(len=100)
Default:: sectors[.used/restart]

ed_input_vars/spin_field_x

Magnetic field per orbital coupling to X-spin component

Type:: real(•)
Attributes:: allocatable
Default:: zero

ed_input_vars/spin_field_y

Magnetic field per orbital coupling to Y-spin component

Type:: real(•)
Attributes:: allocatable
Default:: zero

ed_input_vars/spin_field_z

Magnetic field per orbital coupling to Z-spin component

Type:: real(•)
Attributes:: allocatable
Default:: zero

ed_input_vars/uloc

Values of the local interaction per orbital (max 5 )

Type:: real(5)
Bindings:: Language = c, Name = uloc
Default:: (/( 2d0,i=1,Norb )/)

ed_input_vars/umatrix_file

File containing the list of two-body operators

Type:: character(len=100)
Default:: umatrix[.used/restart]

ed_input_vars/ust

Value of the inter-orbital interaction term

Type:: real
Bindings:: Language = c, Name = ust
Default:: 0d0

ed_input_vars/w0_ph

Phonon frequency

Type:: real
Default:: 0d0

ed_input_vars/wfin

Maximum value of the real frequency range

Type:: real
Bindings:: Language = c, Name = wfin
Default:: 5d0

ed_input_vars/wini

Minimum value of the real frequency range

Type:: real
Bindings:: Language = c, Name = wini
Default:: -5d0

ed_input_vars/xmax

Maximum of the x-range for the local lattice probability distribution function (phonons)

Type:: real
Bindings:: Language = c, Name = xmax
Default:: 3d0

ed_input_vars/xmin

Minimum of the x-range for the local lattice probability distribution function (phonons)

Type:: real
Bindings:: Language = c, Name = xmin
Default:: -3d0

ed_input_vars/xmu

Chemical potential. If HFMODE = T, xmu = 0.d0 indicates half-filling condition.

Type:: real
Bindings:: Language = c, Name = xmu
Default:: 0d0

Subroutines and functions

subroutine ed_input_vars/ed_read_input(inputunit)

This functions reads the input file provided by INPUTunit and sets the global variables accordingly

Parameters:: inputunit [character(len=*)]
Use :: mpi, sf_mpi

subroutine ed_input_vars/ed_update_input(name, vals)

This functions updates some variables in the input file, namely

exc_field, pair_field, exc_field,

spin_field_x, spin_field_y, and spin_field_z.

Parameters:

name [character(len=*)] – the name of the variable to update
vals (•) [real] – the new value of the variable