Molden Interface

Molden interface

This module provides an interface to Molden to read and write orbitals and other data.

is_molden_file(filename::String)

Check if the file filename is a Molden file.

write_molden_orbitals(EC::ECInfo, filename::String)

Write the current orbitals to a Molden file.

ao_permutation(EC::ECInfo, back=false)

Return the permutation of the atomic orbitals from the Molden to the libcint order such that μ(molden)[ao_permutation(EC)] = μ(libcint).

If back is true, the permutation is for the libcint to Molden order.

printmos(f, orbs, order, energies, occupation, spin="Alpha")

Print the molecular orbital coefficients to a Molden file.

MOLDEN2LIBCINT_PERMUTATION

Permutation of the atomic orbitals from the Molden to the libcint order.

MOLDEN2LIBCINT_PERMUTATION_CART

Permutation of the atomic orbitals from the Molden to the libcint order for cartesian basis sets.