grid.becke module

Becke Weights Module.

class grid.becke.BeckeWeights(radii=None, order=3)

Bases: object

Becke weights functions holder class.

compute_atom_weight(points, atcoords, atnums, select, cutoff=0.45)

Compute Becke weights for given atomic grid points.

Parameters

pointsnp.ndarray(N, 3)

Coordinates of points from given atomic grid

atcoordsnp.ndarray(M, 3)

Coordinates of nucleis

atnumsnp.ndarray(M,)

Atomic number for each nuclei

selectint

Index of atom A for computing the weights

cutofffloat, optional

Cufoff for a_AB if the value is too big or too small

Returns

np.ndarray(N,)

Becke weights of points for selected atom

compute_weights(points, atcoords, atnums, *, select=None, pt_ind=None)

Compute becke weights for given points and select atoms.

Parameters

pointsnp.ndarray(N, 3)

Cartesian coordinates of \(N\) grid points.

atcoordsnp.ndarray(M, 3)

Cartesian coordinates of \(M\) atoms in molecule.

atnumsnp.ndarray(M,)

Atomic number of \(M\) atoms in molecule.

selectlist or integer, optional

Index of atom index to calculate Becke weights

pt_indlist, optional

Index of points for splitting sectors

Return

np.ndarray(N, )

Becke integration weights of \(N\) grid points.

generate_weights(points, atcoords, atnums, *, select=None, pt_ind=None)

Calculate Becke integration weights of points for select atom.

The units of the points and coordinates should match radii attribute.

Parameters

pointsnp.ndarray(N, 3)

Cartesian coordinates of \(N\) grid points.

atcoordsnp.ndarray(M, 3)

Cartesian coordinates of \(M\) atoms in molecule.

atnumsnp.ndarray(M,)

Atomic number of \(M\) atoms in molecule.

selectlist or integer, optional

Index of atom index to calculate Becke weights

pt_indlist, optional

Index of points for splitting sectors

Return

np.ndarray(N, )

Becke integration weights of \(N\) grid points.