Molpro Interface

MolproInterface

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

import_orbitals(EC::ECInfo, filename::AbstractString)

Import an orbital coefficient matrix from a Molpro matrop file.

import_overlap(EC::ECInfo, filename::AbstractString)

Import the overlap matrix from a Molpro matrop file.

is_matrop_file(filename::AbstractString)

Check if a file is a Molpro matrop file and return the type of the matrix.

read_matrop_matrix(filename::AbstractString)

Read a square matrix from a Molpro matrop file.

ao_permutation(EC::ECInfo)

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

read_numbers_in_line(f::IOStream)

Read a line from a file and return the numbers in it.

skip_comment_lines(f::IOStream)

Skip lines which do not start with a number or a minus.

MOLPRO2LIBCINT_PERMUTATION

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