pyscfad.pbc.gto.cell_lite.Cell#

class pyscfad.pbc.gto.cell_lite.Cell(a=Array([[0., 0., 0.], [0., 0., 0.], [0., 0., 0.]], dtype=float64), precision=1e-08, rcut=None, nimgs=None, dimension=3, **kwargs)[source]#

Bases: MoleLite

Unit cell information.

Parameters:

a (Array | ndarray | bool | number | bool | int | float | complex | TypedNdArray) – The lattice vectors.
precision (float) – The integral precision.
rcut (float | None) – The cutoff radius for lattice sum.
nimgs (int | tuple[int, ...] | None) – Number of periodic images.
dimension (int) – PBC dimensions. 0: no PBC. 1: PBC along a[0]. 2: PBC along a[0] and a[1]. 3: PBC along a[0], a[1], and a[2].

Methods

`cutoff_to_mesh`(ke_cutoff)	Convert KE cutoff to FFT-mesh
`get_Gv_weights`([mesh])	Calculate G-vectors and weights.
`get_abs_kpts`(scaled_kpts)	Get absolute k-points (in 1/Bohr), given "scaled" k-points in fractions of lattice vectors.
`get_ewald_params`([precision, mesh])	Choose a reasonable value of Ewald 'eta' and 'cut' parameters.
`get_lattice_Ls`([nimgs, rcut, dimension, discard])	Get the lattice translation vectors for lattice sum.
`get_scaled_atom_coords`([a])	Get scaled atomic coordinates.
`get_scaled_kpts`(abs_kpts[, kpts_in_ibz])	Get scaled k-points, given absolute k-points in 1/Bohr.
`lattice_intor`(intor_name[, comp, hermi, Ls, ...])	Lattice one-electron integrals.
`lattice_vectors`()	Unit cell lattice vectors.
`make_kpts`(nks[, wrap_around, ...])	Given number of kpoints along x,y,z , generate kpoints
`pbc_intor`(intor_name[, comp, hermi, kpts, ...])	Periodic one-electron integrals.
`reciprocal_vectors`([norm_to])