Functions#
The functions module contains functions for calculating pair correlations.
- average1d(arrays, d, pairs, tol=0.0001)[source]#
Average of one-dimensional correlations.
- Parameters:
- arraystuple
Arrays to average.
- d1d array
Separation distance magnitude.
- pairs1d array, str
Atom, ion, or isotope-pairs.
- tolfloat, optional
Tolerance of distances for unique pairs. Default is
1e-4.
- Returns:
- averagetuple
Averaged of arrays.
- d1d array
Averaged separation distance magnitude.
- pairs_ave1d array, str
Averaged atom, ion, or isotope-pairs.
- average3d(arrays, dx, dy, dz, pairs, tol=0.0001)[source]#
Average of three-dimensional correlations.
- Parameters:
- arraystuple
Arrays to average.
- dx, dy, dz1d array
Separation distance vector.
- pairs1d array, str
Atom, ion, or isotope-pairs.
- tolfloat, optional
Tolerance of distances for unique pairs. Default is
1e-4.
- Returns:
- averagetuple
Averaged of arrays.
- dx_ave, dy_ave, dz_ave1d array
Averaged separation distance vector.
- pairs_ave1d array, str
Averaged atom, ion, or isotope-pairs.
- pairs1d(rx, ry, rz, ion, nu, nv, nw, A, fract=0.25, tol=0.0001)[source]#
Generate spherically averaged pairs.
- Parameters:
- rx, ry, rz1d array
Atomic positions.
- ion1d array, str
Atoms, ions, or isotopes.
- nu, nv, nwint
Supercell size.
- A2d array, 3x3
Transformation matrix.
- fractfloat, optional
Fraction of longest distance for radial cutoff. Default is
0.25.- tolfloat, optional
Tolerance of distances for unique pairs. Default is
1e-4.
- Returns:
- d1d array
Separation distance magnitude.
- pairs1d array, str
Atom, ion, or isotope-pairs.
- counts1d array, int
Number of pair counts.
- search1d array, int
Index of first appearance in sorted pairs.
- coordinate2d array, int
Coordinate (i,j) pairs.
- unique_pairsint
Number of unique pairs.
- pairs3d(rx, ry, rz, ion, nu, nv, nw, A, fract=0.25, tol=0.0001)[source]#
Generate three-dimensional pairs.
- Parameters:
- rx, ry, rz1d array
Atomic positions.
- ion1d array, str
Atoms, ions, or isotopes.
- nu, nv, nwint
Supercell size.
- A2d array, 3x3
Transformation matrix.
- fractfloat, optional
Fraction of longest distance for radial cutoff. Default is
0.25.- tolfloat, optional
Tolerance of distances for unique pairs. Default is
1e-4.
- Returns:
- dx, dy, dz1d array
Separation distance vector.
- pairs1d array, str
Atom, ion, or isotope-pairs.
- counts1d array, int
Number of pair counts.
- search1d array, int
Index of first appearance in sorted pairs.
- coordinate2d array, int
Coordinate (i,j) pairs.
- unique_pairsint
Number of unique pairs.
- scalar1d(S, rx, ry, rz, ion, nu, nv, nw, A, fract=0.25, tol=0.0001)[source]#
Spherically averaged scalar-pair correlations.
- Parameters:
- S1d array
Scalars.
- rx, ry, rz1d array
Atomic positions.
- ion1d array, str
Atoms, ions, or isotopes.
- nu, nv, nwint
Supercell size.
- A2d array, 3x3
Transformation matrix.
- fractfloat, optional
Fraction of longest distance for radial cutoff. Default is
0.25.- tolfloat, optional
Tolerance of distances for unique pairs. Default is
1e-4.
- Returns:
- C_corr1d array
Correlated averge product function.
- C_corr_1d array
Uncorrelated averge product function.
- d1d array
Separation distance magnitude.
- pairs1d array, str
Atom, ion, or isotope-pairs.
- scalar3d(S, rx, ry, rz, ion, nu, nv, nw, A, fract=0.25, tol=0.0001)[source]#
Three-dimensional scalar-pair correlations.
- Parameters:
- S1d array
Scalars.
- rx, ry, rz1d array
Atomic positions.
- ion1d array, str
Atoms, ions, or isotopes.
- nu, nv, nwint
Supercell size.
- A2d array, 3x3
Transformation matrix.
- fractfloat, optional
Fraction of longest distance for radial cutoff. Default is
0.25.- tolfloat, optional
Tolerance of distances for unique pairs. Default is
1e-4.
- Returns:
- C_corr1d array
Correlated averge product function.
- C_corr_1d array
Uncorrelated averge product function.
- dx, dy, dz1d array
Separation distance vector.
- pairs1d array, str
Atom, ion, or isotope-pairs.
- scalar_vector1d(S, Sx, Sy, Sz, rx, ry, rz, ion, nu, nv, nw, A, fract=0.25, tol=0.0001)[source]#
Spherically averaged scalar-pair correlations.
- Parameters:
- S1d array
Scalars.
- Sx, Sy, Sz1d array
Vectors.
- rx, ry, rz1d array
Atomic positions.
- ion1d array, str
Atoms, ions, or isotopes.
- nu, nv, nwint
Supercell size.
- A2d array, 3x3
Transformation matrix.
- fractfloat, optional
Fraction of longest distance for radial cutoff. Default is
0.25.- tolfloat, optional
Tolerance of distances for unique pairs. Default is
1e-4.
- Returns:
- C_corr1d array
Cross correlated averge product function.
- d1d array
Separation distance magnitude.
- pairs1d array, str
Atom, ion, or isotope-pairs.
- scalar_vector3d(S, Sx, Sy, Sz, rx, ry, rz, ion, nu, nv, nw, A, fract=0.25, tol=0.0001)[source]#
Three-dimensional scalar-pair correlations.
- Parameters:
- S1d array
Scalars.
- Sx, Sy, Sz1d array
Vectors.
- rx, ry, rz1d array
Atomic positions.
- ion1d array, str
Atoms, ions, or isotopes.
- nu, nv, nwint
Supercell size.
- A2d array, 3x3
Transformation matrix.
- fractfloat, optional
Fraction of longest distance for radial cutoff. Default is
0.25.- tolfloat, optional
Tolerance of distances for unique pairs. Default is
1e-4.
- Returns:
- C_corr1d array
Cross correlated averge product function.
- dx, dy, dz1d array
Separation distance vector.
- pairs1d array, str
Atom, ion, or isotope-pairs.
- symmetrize(arrays, dx, dy, dz, pairs, A, laue, tol=0.0001)[source]#
Symmetrization of three-dimensional correlations.
- Parameters:
- arraystuple
Arrays to average.
- dx, dy, dz1d array
Separation distance vector.
- pairs1d array, str
Atom, ion, or isotope-pairs.
- A2d array, 3x3
Transformation matrix.
- lauestr
Laue class.
- tolfloat, optional
Tolerance of distances for unique pairs. Default is
1e-4.
- Returns:
- symmetrizetuple
Symmetrized of arrays.
- dx_ave, dy_ave, dz_ave1d array
Symmetrized separation distance vector.
- pairs_ave1d array, str
Symmetrized atom, ion, or isotope-pairs.
- vector1d(Sx, Sy, Sz, rx, ry, rz, ion, nu, nv, nw, A, fract=0.25, tol=0.0001)[source]#
Spherically averaged vector-pair correlations.
- Parameters:
- Sx, Sy, Sz1d array
Vectors.
- rx, ry, rz1d array
Atomic positions.
- ion1d array, str
Atoms, ions, or isotopes.
- nu, nv, nwint
Supercell size.
- A2d array, 3x3
Transformation matrix.
- fractfloat, optional
Fraction of longest distance for radial cutoff. Default is
0.25.- tolfloat, optional
Tolerance of distances for unique pairs. Default is
1e-4.
- Returns:
- C_corr1d array
Correlated averge product function.
- C_coll1d array
Collinear correlated averge product function.
- C_corr_1d array
Uncorrelated averge product function.
- C_coll_1d array
Collinear uncorrelated averge product function.
- d1d array
Separation distance magnitude.
- pairs1d array, str
Atom, ion, or isotope-pairs.
- vector3d(Sx, Sy, Sz, rx, ry, rz, ion, nu, nv, nw, A, fract=0.25, tol=0.0001)[source]#
Three-dimensional vector-pair correlations.
- Parameters:
- Sx, Sy, Sz1d array
Vectors.
- rx, ry, rz1d array
Atomic positions.
- ion1d array, str
Atoms, ions, or isotopes.
- nu, nv, nwint
Supercell size.
- A2d array, 3x3
Transformation matrix.
- fractfloat, optional
Fraction of longest distance for radial cutoff. Default is
0.25.- tolfloat, optional
Tolerance of distances for unique pairs. Default is
1e-4.
- Returns:
- C_corr1d array
Correlated averge product function.
- C_coll1d array
Collinear correlated averge product function.
- C_corr_1d array
Uncorrelated averge product function.
- C_coll_1d array
Collinear uncorrelated averge product function.
- dx, dy, dz1d array
Separation distance vector.
- pairs1d array, str
Atom, ion, or isotope-pairs.