pymatgen.io.feff.outputs module¶
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class
Eels
(data)[source]¶ Bases:
monty.json.MSONable
Parse’eels.dat’ file.
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property
atomic_background
¶
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property
energies
¶ Returns the energies in eV.
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property
fine_structure
¶
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static
from_file
(eels_dat_file='eels.dat')[source]¶ Parse eels spectrum.
- Parameters
eels_dat_file (str) – filename and path for eels.dat
- Returns
Eels object
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property
total_spectrum
¶ Returns the total eels spectrum.
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property
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class
LDos
(complete_dos, charge_transfer)[source]¶ Bases:
monty.json.MSONable
Parser for ldos files ldos01, ldos02, …..
- Parameters
complete_dos (CompleteDos) – complete dos object
charge_transfer (dict) – computed charge transfer between atoms dictionary
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static
charge_transfer_from_file
(feff_inp_file, ldos_file)[source]¶ Get charge transfer from file.
- Parameters
feff_inp_file (str) – name of feff.inp file for run
ldos_file (str) – ldos filename for run, assume consequetive order, i.e., ldos01.dat, ldos02.dat….
- Returns
dictionary of dictionaries in order of potential sites ({“p”: 0.154, “s”: 0.078, “d”: 0.0, “tot”: 0.232}, …)
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static
from_file
(feff_inp_file='feff.inp', ldos_file='ldos')[source]¶ ” Creates LDos object from raw Feff ldos files by by assuming they are numbered consecutively, i.e. ldos01.dat ldos02.dat…
- Parameters
feff_inp_file (str) – input file of run to obtain structure
ldos_file (str) – output ldos file of run to obtain dos info, etc.
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class
Xmu
(header, parameters, absorbing_atom, data)[source]¶ Bases:
monty.json.MSONable
Parser for data in ‘xmu.dat’ file. The file ‘xmu.dat’ contains XANES, EXAFS or NRIXS data depending on the situation; mu, mu_0, and chi = chi * mu_0/ mu_0/(edge+50eV) as functions of absolute energy E, relative energy E − E_f and wave number k.
- Parameters
header – Header object
parameters – Tags object
absorbing_atom (str/int) – absorbing atom symbol or index
data (numpy.ndarray, Nx6) – cross_sections
- Default attributes:
xmu: Photon absorption cross section of absorbing atom in material Energies: Energies of data point relative_energies: E - E_fermi wavenumber: k=sqrt(E −E_fermi) mu: The total absorption cross-section. mu0: The embedded atomic background absorption. chi: fine structure. Edge: Aborption Edge Absorbing atom: Species of absorbing atom Material: Formula of material Source: Source of structure Calculation: Type of Feff calculation performed
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property
calc
¶ Returns type of Feff calculation, XANES or EXAFS
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property
chi
¶ Returns the normalized fine structure.
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property
e_fermi
¶ Returns the fermi level in eV.
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property
edge
¶ Returns excitation edge.
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property
energies
¶ Returns the absolute energies in eV.
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static
from_file
(xmu_dat_file='xmu.dat', feff_inp_file='feff.inp')[source]¶ Get Xmu from file.
- Parameters
xmu_dat_file (str) – filename and path for xmu.dat
feff_inp_file (str) – filename and path of feff.inp input file
- Returns
Xmu object
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property
material_formula
¶ Returns chemical formula of material from feff.inp file
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property
mu
¶ Returns the total absorption cross-section.
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property
mu0
¶ Returns the embedded atomic background absorption.
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property
relative_energies
¶ Returns energy with respect to the fermi level. E - E_f
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property
source
¶ Returns source identification from Header file
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property
wavenumber
¶ Returns The wave number in units of AA^-1. k=sqrt(E −E_f) where E is the energy and E_f is the Fermi level computed from electron gas theory at the average interstitial charge density.