Occupational#
The occupational module contains functions for working with site occupancies required for setting up an occupational refinement.
- composition(nu, nv, nw, n_atm, value=0.5)[source]#
Generate random relative site occupancies.
- Parameters:
- nu, nv, nwint
Number of grid points \(N_1\), \(N_2\), \(N_3\) along the \(a\), \(b\), and \(c\)-axis of the supercell.
- n_atmint
Number of atoms in the unit cell
- valuefloat, 1d array, optional
Average of site occupancies, defualt
value=0.5.
- Returns:
- A1d array
Array has a flattened shape of size
nu*nw*nv*n_atm.
- intensity(A_k, i_dft, factors)[source]#
Chemical scattering intensity.
- Parameters:
- A_k1d array
Fourier transform of relative site occupancies.
- i_dft1d array, int
Array indices of Fourier transform corresponding to reciprocal space.
- factors1d array
Prefactors of form factors, phase factors, and composition factors.
- Returns:
- I1d array
Intensity. Array has a flattened shape of size
i_dft.shape[0].
- structure(A_k, i_dft, factors)[source]#
Partial chemical structure factor.
- Parameters:
- A_k1d array
Fourier transform of relative site occupancies.
- i_dft1d array, int
Array indices of Fourier transform corresponding to reciprocal space.
- factors1d array
Prefactors of form factors, phase factors, and composition factors.
- Returns:
- F1d array
Structure factor. Array has a flattened shape of size
i_dft.shape[0]- prod1d array
Partial structure factor. Array has a flattened shape of size
i_dft.shape[0]*n_atm.
- transform(A_r, H, K, L, nu, nv, nw, n_atm)[source]#
Discrete Fourier transform of relative occupancy parameter.
- Parameters:
- A_r1d array
Relative occupancy parameter \(A\).
- H, K, L1d array, int
Supercell index along the \(a^*\), \(b^*\), and \(c^*\)-axis in reciprocal space.
- nu, nv, nwint
Number of grid points \(N_1\), \(N_2\), \(N_3\) along the \(a\), \(b\), and \(c\)-axis of the supercell.
- n_atmint
Number of atoms in the unit cell.
- Returns:
- A_k1d array
Fourier transform of relative occupancy parameter. Array has a flattened shape of size
nu*nw*nv*n_atm.- i_dft1d array, int
Fourier transform indices. Array has a flattened shape of size
nu*nw*nv*n_atm.