addins.py

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# Psi4: an open-source quantum chemistry software package
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"""
This module contains functions that define runtime module execution sequences
for legacy modules within psi4pasture.
"""

import psi4.core
from .locations import ccsort_sofile,transqt2_sofile

def ccsort_transqt2(ref_wfn):
    """ transqt2/ccsort runtime module execution sequence (replacement for cctransort)

    :examples:
    >>> # [1] Coupled-cluster singles and doubles calculation
    >>> # using transqt2/ccsort inplace of cctransort

    >>> molecule H2 {\n0 1\nH \nH 1 0.74\n}
    >>> set basis cc-PVDZ
    >>> set run_cctransort false
    >>> energy('ccsd')
    """
    psi4.core.plugin(transqt2_sofile,ref_wfn)
    psi4.core.plugin(ccsort_sofile,ref_wfn)