pyscfad.pbc.gto.cell.Cell

class pyscfad.pbc.gto.cell.Cell(**kwargs)

Bases: Mole, Cell

Subclass of pyscf.pbc.gto.Cell with traceable attributes.

Attributes

coords	(array) Atomic coordinates.
exp	(array) Exponents of Gaussian basis functions.
ctr_coeff	(array) Contraction coefficients of Gaussian basis functions.
r0	(array) Centers of Gaussian basis functions. Currently this is not used as the basis functions are atom centered. This is a placeholder for floating Gaussian basis sets.
abc	(array) Lattice vectors.

Methods

bas_rcut(bas_id[, precision])	Same as pyscf.pbc.gto.cell.bas_rcut(), but gives slightly different cutoff radius.
build(*args, **kwargs)	Setup molecule and initialize some control parameters.
cutoff_to_mesh(ke_cutoff)	Convert KE cutoff to FFT-mesh
energy_nuc([ew_eta, ew_cut])	Perform real (R) and reciprocal (G) space Ewald sum for the energy.
eval_ao(eval_name, coords[, comp, kpts, ...])	Evaluate AO function value on the given grids,
eval_gto(eval_name, coords[, comp, kpts, ...])	Evaluate AO function value on the given grids,
ewald([ew_eta, ew_cut])	Perform real (R) and reciprocal (G) space Ewald sum for the energy.
gen_uniform_grids([mesh, wrap_around])	Generate a uniform real-space grid consistent w/ samp thm; see MH (3.19).
get_Gv([mesh])	Calculate three-dimensional G-vectors for the cell; see MH (3.8).
get_Gv_weights([mesh])	Calculate G-vectors and weights.
get_SI([Gv, mesh, atmlst])	Calculate the structure factor (0D, 1D, 2D, 3D) for all atoms; see MH (3.34).
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])	Same as pyscf.pbc.tools.get_lattice_Ls(), but gives fewer periodic images for lattice summations.
get_scaled_atom_coords([a])	Get scaled atomic coordinates.
get_uniform_grids([mesh, wrap_around])	Generate a uniform real-space grid consistent w/ samp thm; see MH (3.19).
lattice_vectors()	Convert the primitive lattice vectors.
pbc_eval_ao(eval_name, coords[, comp, kpts, ...])	Evaluate PBC-AO function value on the given grids,
pbc_eval_gto(eval_name, coords[, comp, ...])	Evaluate PBC-AO function value on the given grids,
pbc_intor(intor[, comp, hermi, kpts, kpt, ...])	One-electron integrals with PBC.
reciprocal_vectors([norm_to])
to_pyscf()