rmc-discord

Reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals.

Contents:

• Modules
  • Diffuse
    • Displacive
      • cartesian()
      • coefficients()
      • decompose()
      • equivalent()
      • expansion()
      • factorial()
      • indices()
      • intensity()
      • isotropic()
      • number()
      • numbers()
      • parameters()
      • principal()
      • products()
      • structure()
      • transform()
    • Filters
      • blurring()
      • median()
    • Interaction
      • anisotropy()
      • atom_pairs_distance()
      • bonds()
      • charge_charge_matrix()
      • charge_dipole_matrix()
      • dipole_dipole_matrix()
      • pairs()
      • spatial_wavevector()
    • Magnetic
      • cartesian()
      • f()
      • form()
      • intensity()
      • j0()
      • j2()
      • magnitude()
      • spin()
      • structure()
      • transform()
    • Monocrystal
      • average()
      • displacive()
      • magnetic()
      • occupational()
    • Occupational
      • composition()
      • intensity()
      • structure()
      • transform()
    • Powder
      • average()
      • displacive()
      • magnetic()
      • occupational()
    • Scattering
      • form()
      • length()
      • phase()
    • Space
      • cell()
      • condition()
      • debye_waller()
      • factor()
      • indices()
      • intensity()
      • mapping()
      • prefactors()
      • real()
      • reciprocal()
      • reduced()
      • structure()
      • transform()
      • unit()
    • Structural
      • intensity()
      • structure()
      • transform()
  • Material
    • Crystal
      • cartesian()
      • cartesian_displacement()
      • cartesian_moment()
      • cartesian_rotation()
      • d()
      • disordered()
      • group()
      • interplanar()
      • lattice()
      • laue()
      • metric()
      • operators()
      • parameters()
      • reciprocal()
      • supercell()
      • transform()
      • twins()
      • unitcell()
      • vector()
      • vectors()
      • volume()
    • Structure
      • factor()
    • Symmetry
      • absence()
      • binary()
      • classification()
      • evaluate()
      • evaluate_code()
      • evaluate_disp()
      • evaluate_mag()
      • evaluate_op()
      • generate_mag()
      • inverse()
      • laue()
      • laue_id()
      • miller()
      • operators()
      • reverse()
      • rotation_operator()
      • site()
      • translation_operator()
      • unique()
    • Tables
      • atomic_numbers()
      • electron_form_factor_coefficients()
      • element_colors()
      • element_radii()
      • magnetic_form_factor_coefficients_j0()
      • magnetic_form_factor_coefficients_j2()
      • neutron_scattering_length_b()
      • space_groups()
      • xray_form_factor_coefficients()
  • Correlation
    • Functions
      • average1d()
      • average3d()
      • pairs1d()
      • pairs3d()
      • scalar1d()
      • scalar3d()
      • scalar_vector1d()
      • scalar_vector3d()
      • symmetrize()
      • vector1d()
      • vector3d()
• Classes
  • Material
    • Structure
  • Graphical
    • Plots
    • Visualization
  • Scattering
    • Scattering
• About
  • Installation
    • Conda

Disorder

The disorder package contains all of the tools and utilities for rmc-discord. It is split into various modules each with functions and classes required to perform a reverse Monte Carlo refinement.

Conventions

In dealing with crystallographic and scattering data, several conventions are chosen out of convenience. In crystal coordinates, the real space vector is given by

\[\boldsymbol{r}=u\boldsymbol{a}+v\boldsymbol{b}+w\boldsymbol{c}\]

whereas the reciprocal lattice vector is

\[\frac{\boldsymbol{G}}{2\pi}=h\boldsymbol{a^\ast}+h\boldsymbol{b^\ast}+k\boldsymbol{c^\ast}.\]

Cartesian axes are chosen such that the first crystal axis coincides with the first orthonormal axis. The second orthogonal axis is in the plane of the first two crystal axes. Finally, the third forms a right-hand perpendicular triplet. The symbols \(x\), \(y\), and \(z\) are reserved for the Cartesian system.