3.6.10. horton.io.molpro – Molpro 2012 FCIDUMP format.

Note

One- and two-electron integrals are stored in chemists’ notation in an FCIDUMP file while HORTON internally uses Physicist’s notation.

horton.io.molpro.load_fcidump(filename, lf)

Read one- and two-electron integrals from a Molpro 2012 FCIDUMP file.

Works only for restricted wavefunctions.

Keep in mind that the FCIDUMP format changed in Molpro 2012, so files generated with older versions are not supported.

Arguments:

filename

The filename of the fcidump file.

lf

A LinalgFactory instance.

Returns: A dictionary with keys: lf, nelec, ms2, one_mo, two_mo, core_energy

horton.io.molpro.dump_fcidump(filename, data)

Write one- and two-electron integrals in the Molpro 2012 FCIDUMP format.

Works only for restricted wavefunctions.

Keep in mind that the FCIDUMP format changed in Molpro 2012, so files written with this function cannot be used with older versions of Molpro

filename

The filename of the FCIDUMP file. This is usually “FCIDUMP”.

data

An IOData instance. Must contain one_mo, two_mo. May contain core_energy, nelec and ms