Observables: normal

In the normal case, the following observables are calculated

Description

This module calculates a series of observables, and stores them in aptly named plain-text files. ed_mode = normal

Quick access

Variables:

dens, dens_dw, dens_ph, dens_up, docc, exct_s0, exct_tz, magz, n2, pdf_part, pdf_ph, prob_ph, s2tot, sz2

Routines:

hermite(), local_energy_normal(), observables_normal(), prob_distr_ph(), write_energy(), write_observables(), write_pdf()

Used modules

• ed_input_vars: User-accessible input variables

• ed_vars_global: Global variable accessible throughout the code

• ed_aux_funx: Assortment of auxiliary procedures required throughout the code

• ed_eigenspace: Data types for the eigenspace

• ed_setup: Routines for solver environment initialization and finalization

• ed_sector: Routines for Fock space sectors creation and manipulation

• ed_bath: Routines for bath creation and manipulation

• ed_hamiltonian_normal: Routines for Hamiltonian construction, NORMAL case

External modules

• sf_constants

  • zero

  • pi

  • xi

• sf_iotools

  • free_unit()

  • reg()

  • txtfy()

• sf_arrays

  • arange()

• sf_linalg

Variables

ed_observables_normal/dens

orbital-resolved charge density

Type:

real(•)

Attributes:

private, allocatable

ed_observables_normal/dens_dw

orbital-resolved spin-\(\downarrow\) electron density

Type:

real(•)

Attributes:

private, allocatable

ed_observables_normal/dens_ph

phonon density

Type:

real

Attributes:

private

ed_observables_normal/dens_up

orbital-resolved spin-\(\uparrow\) electron density

Type:

real(•)

Attributes:

private, allocatable

ed_observables_normal/docc

orbital-resolved double occupation

Type:

real(•)

Attributes:

private, allocatable

ed_observables_normal/exct_s0

excitonic order parameter \(\langle c^{\dagger}_{is}\sigma^{0}c_{js^{'}} \rangle\)

Type:

real(•, •)

Attributes:

private, allocatable

ed_observables_normal/exct_tz

excitonic order parameter \(\langle c^{\dagger}_{is}\sigma^{z}c_{js^{'}} \rangle\)

Type:

real(•, •)

Attributes:

private, allocatable

ed_observables_normal/magz

orbital-resolved magnetization ( z component )

Type:

real(•)

Attributes:

private, allocatable

ed_observables_normal/n2

\(\langle n_{i} n_{j} \rangle\) for i,j orbitals

Type:

real(•, •)

Attributes:

private, allocatable

ed_observables_normal/pdf_part

Lattice probability distribution as obtained by prob_distr_ph()

Type:

real(•, •)

Attributes:

private, allocatable

ed_observables_normal/pdf_ph

Phonon probability distribution prob_distr_ph()

Type:

real(•)

Attributes:

private, allocatable

ed_observables_normal/prob_ph

Phonon probability

Type:

real(•)

Attributes:

private, allocatable

ed_observables_normal/s2tot

\(\langle S_{z}^{2} \rangle\)

Type:

real

Attributes:

private

ed_observables_normal/sz2

\(\langle S^{z}_{i} S^{z}_{j} \rangle\) for i,j orbitals

Type:

real(•, •)

Attributes:

private, allocatable

Subroutines and functions

subroutine  ed_observables_normal/observables_normal()

Use :

ed_input_vars (nspin, norb)

subroutine  ed_observables_normal/local_energy_normal()

Use :

ed_input_vars (nspin, norb)

subroutine  ed_observables_normal/write_observables()

Write a plain-text file called observables_info.ed detailing the names and contents of the observable output files. Write the observable output files. Filenames with suffix _all contain values for all DMFT interations, those with suffix _last only values for the last iteration

subroutine  ed_observables_normal/write_energy()

Write the latest iteration values of energy observables

subroutine  ed_observables_normal/write_pdf()

Write the lattice probability distribution function

subroutine  ed_observables_normal/prob_distr_ph(vec, val)

Compute the local lattice probability distribution function (PDF), i.e. the local probability of displacement as a function of the displacement itself

Parameters:

• vec (•) [real]

• val [integer]

subroutine  ed_observables_normal/hermite(x, psi)

Compute the Hermite functions (i.e. harmonic oscillator eigenfunctions) the output is a vector with the functions up to order Dimph-1 evaluated at position x

Parameters:

• x [real, in]

• psi (dimph) [real, out]