Powder#
The powder module contains functions for calculating powder scattering patterns.
- average(occupancy, U11, U22, U33, U23, U13, U12, rx, ry, rz, atms, Q, A, D, nu, nv, nw, source='neutron')[source]#
Average scattering intensity.
- Parameters:
- Ux, Uy, Uz1d array
Atomic displacements.
- occupancy1d array
Unit cell site occupancies.
- rx, ry, rz1d array
Supercell atom, ion, or isotope positions.
- atms1d array
Unit cell atoms, ions, or isotopes.
- Q1d array
Momentum transfer.
- A2d array, 3x3
Crystal to Cartesian axis transformation matrix.
- D2d array, 3x3
Crystal axis to Cartesian transformation matrix for atomic displacement parameters.
- nu, nv, nwint
Number of supercell grid points.
- orderint
Order of the Taylor expansion.
- sourcestr
Radiation source
'neutron','x-ray', or'electron'. Default'neutron'.
- Returns:
- I1d array
Average scattering intensity.
- displacive(Ux, Uy, Uz, occupancy, rx, ry, rz, atms, Q, A, D, nu, nv, nw, order, source='neutron')[source]#
Displacive scattering intensity.
- Parameters:
- Ux, Uy, Uz1d array
Atomic displacements.
- occupancy1d array
Unit cell site occupancies.
- rx, ry, rz1d array
Supercell atom, ion, or isotope positions.
- atms1d array
Unit cell atoms, ions, or isotopes.
- Q1d array
Momentum transfer.
- A2d array, 3x3
Crystal to Cartesian axis transformation matrix.
- D2d array, 3x3
Crystal axis to Cartesian transformation matrix for atomic displacement parameters.
- nu, nv, nwint
Number of supercell grid points.
- orderint
Order of the Taylor expansion.
- sourcestr
Radiation source
'neutron','x-ray', or'electron'. Default'neutron'.
- Returns:
- I1d array
Displacive scattering intensity.
- magnetic(Sx, Sy, Sz, occupancy, U11, U22, U33, U23, U13, U12, rx, ry, rz, ions, Q, A, D, nu, nv, nw, g)[source]#
Magnetic scattering intensity.
- Parameters:
- Sx, Sy, Sz1d array
Magnetic spin vector components.
- occupancy1d array
Unit cell site occupancies.
- U11, U22, U33, U23, U13, U121d array
Unit cell anisotropic displacemnt parameters.
- rx, ry, rz1d array
Supercell ion positions.
- ions1d array
Unit cell ions.
- Q1d array
Momentum transfer.
- A2d array, 3x3
Crystal to Cartesian axis transformation matrix.
- D2d array, 3x3
Crystal axis to Cartesian transformation matrix for atomic displacement parameters.
- nu, nv, nwint
Number of supercell grid points.
- g1d array
Magnetic g-factor.
- Returns:
- I1d array
Magnetic scattering intensity.
- occupational(A_r, occupancy, U11, U22, U33, U23, U13, U12, rx, ry, rz, atms, Q, A, D, nu, nv, nw, source='neutron')[source]#
Occupational scattering intensity.
- Parameters:
- A_r1d array
Relative occupancy parameter.
- occupancy1d array
Unit cell site occupancies.
- U11, U22, U33, U23, U13, U121d array
Unit cell anisotropic displacemnt parameters.
- rx, ry, rz1d array
Supercell atom, ion, or isotope positions.
- atms1d array
Unit cell atoms, ions, or isotopes.
- Q1d array
Momentum transfer.
- A2d array, 3x3
Crystal to Cartesian axis transformation matrix.
- D2d array, 3x3
Crystal axis to Cartesian transformation matrix for atomic displacement parameters.
- nu, nv, nwint
Number of supercell grid points.
- sourcestr
Radiation source
'neutron','x-ray', or'electron'. Default'neutron'.
- Returns:
- I1d array
Occupational scattering intensity.