pyscfad.pbc.gto.cell#

Classes

Cell(**kwargs)

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

Functions

bas_rcut(cell, bas_id[, precision])

Same as pyscf.pbc.gto.cell.bas_rcut(), but gives slightly different cutoff radius.

energy_nuc(cell[, ew_eta, ew_cut])

Perform real (R) and reciprocal (G) space Ewald sum for the energy.

estimate_rcut(cell[, precision])

Same as pyscf.pbc.gto.cell.estimate_rcut(), but gives slightly different cutoff radius.

ewald(cell[, ew_eta, ew_cut])

Perform real (R) and reciprocal (G) space Ewald sum for the energy.

gen_uniform_grids(cell[, mesh, wrap_around])

Generate a uniform real-space grid consistent w/ samp thm; see MH (3.19).

get_Gv(cell[, mesh])

Calculate three-dimensional G-vectors for the cell; see MH (3.8).

get_Gv_weights(cell[, mesh])

Calculate G-vectors and weights.

get_SI(cell[, Gv, mesh, atmlst])

Calculate the structure factor (0D, 1D, 2D, 3D) for all atoms; see MH (3.34).

get_ewald_params(cell[, precision, mesh])

Choose a reasonable value of Ewald 'eta' and 'cut' parameters.

get_uniform_grids(cell[, mesh, wrap_around])

Generate a uniform real-space grid consistent w/ samp thm; see MH (3.19).

intor_cross(intor, cell1, cell2[, comp, ...])

pbc_intor(cell, intor[, comp, hermi, kpts, ...])

shift_bas_center(cell0, r)