pyscfad.pbc.gto.cell_lite.CellLite#
- pyscfad.pbc.gto.cell_lite.CellLite[source]#
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 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.
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])alias of
Cell