schrodinger.application.matsci.gsas.GSASIIElem module

# Third-party code. No Schrodinger Copyright.

GSASIIElem: functions for element types

schrodinger.application.matsci.gsas.GSASIIElem.getElSym(sym)
schrodinger.application.matsci.gsas.GSASIIElem.GetFormFactorCoeff(El)

Read X-ray form factor coefficients from atomdata.py file

Parameters

El (str) – element 1-2 character symbol, case irrevelant

Returns

FormFactors: list of form factor dictionaries

Each X-ray form factor dictionary is:

  • Symbol: 4 character element symbol with valence (e.g. ‘NI+2’)

  • Z: atomic number

  • fa: 4 A coefficients

  • fb: 4 B coefficients

  • fc: C coefficient

schrodinger.application.matsci.gsas.GSASIIElem.GetFFtable(atomTypes)

returns a dictionary of form factor data for atom types found in atomTypes

Parameters

atomTypes (list) – list of atom types

Returns

FFtable, dictionary of form factor data; key is atom type

schrodinger.application.matsci.gsas.GSASIIElem.GetMFtable(atomTypes, Landeg)

returns a dictionary of magnetic form factor data for atom types found in atomTypes

Parameters

  • atomTypes (list) – list of atom types

  • Landeg (list) – Lande g factors for atomTypes

Returns

FFtable, dictionary of form factor data; key is atom type

schrodinger.application.matsci.gsas.GSASIIElem.GetBLtable(General)

returns a dictionary of neutron scattering length data for atom types & isotopes found in General

Parameters

General (dict) – dictionary of phase info.; includes AtomTypes & Isotopes

Returns

BLtable, dictionary of scattering length data; key is atom type

schrodinger.application.matsci.gsas.GSASIIElem.getFFvalues(FFtables, SQ, ifList=False)

Needs a doc string

schrodinger.application.matsci.gsas.GSASIIElem.getBLvalues(BLtables, ifList=False)

Needs a doc string

schrodinger.application.matsci.gsas.GSASIIElem.getMFvalues(MFtables, SQ, ifList=False)

Needs a doc string

schrodinger.application.matsci.gsas.GSASIIElem.GetFFC5(ElSym)

Get 5 term form factor and Compton scattering data

Parameters

ElSym – str(1-2 character element symbol with proper case);

Return El

dictionary with 5 term form factor & compton coefficients

schrodinger.application.matsci.gsas.GSASIIElem.CheckElement(El)

Check if element El is in the periodic table

Parameters

El (str) – One or two letter element symbol, capitaliztion ignored

Returns

True if the element is found

schrodinger.application.matsci.gsas.GSASIIElem.FixValence(El)

Returns the element symbol, even when a valence is present

schrodinger.application.matsci.gsas.GSASIIElem.GetAtomInfo(El, ifMag=False)

reads element information from atmdata.py

schrodinger.application.matsci.gsas.GSASIIElem.GetElInfo(El, inst)
schrodinger.application.matsci.gsas.GSASIIElem.GetXsectionCoeff(El)

Read atom orbital scattering cross sections for fprime calculations via Cromer-Lieberman algorithm

Parameters

El – 2 character element symbol

Returns

Orbs: list of orbitals each a dictionary with detailed orbital information used by FPcalc

each dictionary is:

  • ‘OrbName’: Orbital name read from file

  • ‘IfBe’ 0/2 depending on orbital

  • ‘BindEn’: binding energy

  • ‘BB’: BindEn/0.02721

  • ‘XSectIP’: 5 cross section inflection points

  • ‘ElEterm’: energy correction term

  • ‘SEdge’: absorption edge for orbital

  • ‘Nval’: 10/11 depending on IfBe

  • ‘LEner’: 10/11 values of log(energy)

  • ‘LXSect’: 10/11 values of log(cross section)

schrodinger.application.matsci.gsas.GSASIIElem.GetMagFormFacCoeff(El)

Read magnetic form factor data from atmdata.py

Parameters

El – 2 character element symbol

Returns

MagFormFactors: list of all magnetic form factors dictionaries for element El.

each dictionary contains:

  • ‘Symbol’:Symbol

  • ‘Z’:Z

  • ‘mfa’: 4 MA coefficients

  • ‘nfa’: 4 NA coefficients

  • ‘mfb’: 4 MB coefficients

  • ‘nfb’: 4 NB coefficients

  • ‘mfc’: MC coefficient

  • ‘nfc’: NC coefficient

schrodinger.application.matsci.gsas.GSASIIElem.ScatFac(El, SQ)

compute value of form factor

Parameters

  • El – element dictionary defined in GetFormFactorCoeff

  • SQ – (sin-theta/lambda)**2

Returns

real part of form factor

schrodinger.application.matsci.gsas.GSASIIElem.MagScatFac(El, SQ)

compute value of form factor

Parameters

  • El – element dictionary defined in GetFormFactorCoeff

  • SQ – (sin-theta/lambda)**2

  • gfac – Lande g factor (normally = 2.0)

Returns

real part of form factor

schrodinger.application.matsci.gsas.GSASIIElem.BlenResCW(Els, BLtables, wave)
schrodinger.application.matsci.gsas.GSASIIElem.BlenResTOF(Els, BLtables, wave)
schrodinger.application.matsci.gsas.GSASIIElem.ComptonFac(El, SQ)

compute Compton scattering factor

Parameters

  • El – element dictionary

  • SQ – (sin-theta/lambda)**2

Returns

compton scattering factor

schrodinger.application.matsci.gsas.GSASIIElem.FPcalc(Orbs, KEv)

Compute real & imaginary resonant X-ray scattering factors

Parameters

  • Orbs – list of orbital dictionaries as defined in GetXsectionCoeff

  • KEv – x-ray energy in keV

Returns

C: (f’,f”,mu): real, imaginary parts of resonant scattering & atomic absorption coeff.