pyscfad.ml.gto.mole_pad

Classes

MolePad(numbers, coords[, basis, charge, ...])

Molecular information with padding.

Functions

make_atm_env(coords, numbers[, ptr, ...])
make_env(mol[, bas0, env0])	Make _atm, _bas, and _env for interfacing with libcint.
tot_electrons(mol)