Monocrystal#
The monocrystal module contains functions for calculating single crystal scattering patterns.
- average(occupancy, U11, U22, U33, U23, U13, U12, ux, uy, uz, atms, h_range, k_range, l_range, indices, symop, W, B, R, D, T, weights, nh, nk, nl, nu, nv, nw, Nu, Nv, Nw, source='neutron')[source]#
Average scattering intensity.
- Parameters:
- occupancy1d array
Unit cell site occupancies.
- U11, U22, U33, U23, U13, U121d array
Unit cell anisotropic displacemnt parameters.
- ux, uy, uz1d array
Unit cell atom, ion, or isotope positions.
- atms1d array
Unit cell atoms, ions, or isotopes.
- h_range, k_range, l_range2-tuple or 2-list
Extents of \(h\), \(k\), and \(l\) (min, max) pairs.
- indices1d array, int
Array of reciprocal space volume indices.
- symop2-tuple or 2-list, int
Symmetry operator identifier and number of operators.
- W2d array, 3x3
Reciprocal space projection matrix.
- B2d array, 3x3
Reciprocal lattice to Cartesian wavevector transformation matrix.
- R2d array, 3x3
Cartesian axis rotation matrix between real and reciprocal space.
- D2d array, 3x3
Crystal axis to Cartesian transformation matrix for atomic displacement parameters.
- T3d array
Twin transformation matrices. Last two axes are of size 3x3.
- weights: 1d array
Twin mass fractions.
- nh, nk, nlint
Number of reciprocal space grid points.
- nu, nv, nwint
Number of supercell grid points.
- Nu, Nv, Nwint
Number of supercell grid points based on reciprocal space resolution.
- sourcestr
Radiation source
'neutron','x-ray', or'electron'. Default'neutron'.
- Returns:
- I1d array
Average scattering intensity.
- displacive(U_r, coeffs, occupancy, ux, uy, uz, atms, h_range, k_range, l_range, indices, symop, W, B, R, T, weights, nh, nk, nl, nu, nv, nw, Nu, Nv, Nw, order, even, centering, source='neutron')[source]#
Displacive diffuse scattering intensity.
- Parameters:
- U_r1d array
Displacemet parameter.
- coeffs1d array, complex
Coefficients for Taylor expansion.
- occupancy1d array
Unit cell site occupancies.
- ux, uy, uz1d array
Unit cell atom, ion, or isotope positions.
- atms1d array
Unit cell atoms, ions, or isotopes.
- h_range, k_range, l_range2-tuple or 2-list
Extents of \(h\), \(k\), and \(l\) (min, max) pairs.
- indices1d array, int
Array of reciprocal space volume indices.
- symop2-tuple or 2-list, int
Symmetry operator identifier and number of operators.
- W2d array, 3x3
Reciprocal space projection matrix.
- B2d array, 3x3
Reciprocal lattice to Cartesian wavevector transformation matrix.
- R2d array, 3x3
Cartesian axis rotation matrix between real and reciprocal space.
- D2d array, 3x3
Crystal axis to Cartesian transformation matrix for atomic displacement parameters.
- T3d array
Twin transformation matrices. Last two axes are of size 3x3.
- weights: 1d array
Twin mass fractions.
- nh, nk, nlint
Number of reciprocal space grid points.
- nu, nv, nwint
Number of supercell grid points.
- Nu, Nv, Nwint
Number of supercell grid points based on reciprocal space resolution.
- orderint
Order of the Taylor expansion.
- even1d array, int
Indices for the even terms of the Taylor expansion.
- centeringint
Reflection centering condition identifier.
- sourcestr
Radiation source
'neutron','x-ray', or'electron'. Default'neutron'.
- Returns:
- I1d array
Displacive diffuse scattering intensity.
- magnetic(Sx, Sy, Sz, occupancy, U11, U22, U33, U23, U13, U12, ux, uy, uz, ions, h_range, k_range, l_range, indices, symop, W, B, R, D, T, weights, nh, nk, nl, nu, nv, nw, 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.
- ux, uy, uz1d array
Unit cell ion positions.
- ions1d array
Unit cell ions.
- h_range, k_range, l_range2-tuple or 2-list
Extents of \(h\), \(k\), and \(l\) (min, max) pairs.
- indices1d array, int
Array of reciprocal space volume indices.
- symop2-tuple or 2-list, int
Symmetry operator identifier and number of operators.
- W2d array, 3x3
Reciprocal space projection matrix.
- B2d array, 3x3
Reciprocal lattice to Cartesian wavevector transformation matrix.
- R2d array, 3x3
Cartesian axis rotation matrix between real and reciprocal space.
- D2d array, 3x3
Crystal axis to Cartesian transformation matrix for atomic displacement parameters.
- T3d array
Twin transformation matrices. Last two axes are of size 3x3.
- weights: 1d array
Twin mass fractions.
- nh, nk, nlint
Number of reciprocal space grid points.
- nu, nv, nwint
Number of supercell grid points.
- Nu, Nv, Nwint
Number of supercell grid points based on reciprocal space resolution.
- g1d array
Magnetic g-factor.
- Returns:
- I1d array
Magnetic scattering intensity.
- occupational(A_r, occupancy, U11, U22, U33, U23, U13, U12, ux, uy, uz, atms, h_range, k_range, l_range, indices, symop, W, B, R, D, T, weights, nh, nk, nl, nu, nv, nw, Nu, Nv, Nw, source='neutron')[source]#
Occupational diffuse 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.
- ux, uy, uz1d array
Unit cell atom, ion, or isotope positions.
- atms1d array
Unit cell atoms, ions, or isotopes.
- h_range, k_range, l_range2-tuple or 2-list
Extents of \(h\), \(k\), and \(l\) (min, max) pairs.
- indices1d array, int
Array of reciprocal space volume indices.
- symop2-tuple or 2-list, int
Symmetry operator identifier and number of operators.
- W2d array, 3x3
Reciprocal space projection matrix.
- B2d array, 3x3
Reciprocal lattice to Cartesian wavevector transformation matrix.
- R2d array, 3x3
Cartesian axis rotation matrix between real and reciprocal space.
- D2d array, 3x3
Crystal axis to Cartesian transformation matrix for atomic displacement parameters.
- T3d array
Twin transformation matrices. Last two axes are of size 3x3.
- weights: 1d array
Twin mass fractions.
- nh, nk, nlint
Number of reciprocal space grid points.
- nu, nv, nwint
Number of supercell grid points.
- Nu, Nv, Nwint
Number of supercell grid points based on reciprocal space resolution.
- sourcestr
Radiation source
'neutron','x-ray', or'electron'. Default'neutron'.
- Returns:
- I1d array
Occupational diffuse scattering intensity.