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# Psi4: an open-source quantum chemistry software package
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"""Module with high-level functions calling wrappers and driver.
Place in this file quickly defined procedures such as
- aliases for complex methods
- simple modifications to existing methods
"""
__all__ = [
"allen_focal_point",
"fake_file11",
"sherrill_gold_standard",
]
from typing import Any, Dict, List
CBSMetadata = List[Dict[str, Any]]
# Python procedures like these can be run directly from the input file or integrated
# with the energy(), etc. routines by means of lines like those at the end
# of this file.
def fake_file11(wfn: "psi4.core.Wavefunction", filename: str = 'fake_file11.dat', **kwargs):
r"""Function to print a file *filename* of the old file11 format
from molecule and gradient information in *wfn*.
.. versionadded:: 0.6
*wfn* parameter passed explicitly
:returns: None
:param filename: destination file name for file11 file
:param wfn: set of molecule, gradient from which to generate file11
:examples:
>>> # [1] file11 for CISD calculation
>>> G, wfn = gradient('cisd', return_wfn=True)
>>> fake_file11(wfn, 'mycalc.11')
"""
molecule = wfn.molecule()
molecule.update_geometry()
gradient = wfn.gradient()
with open(filename, 'w') as handle:
handle.write('%d\n' % (molecule.natom()))
for at in range(molecule.natom()):
handle.write('%6s %16.8f %16.8f %16.8f\n' % (molecule.symbol(
at), molecule.x(at), molecule.y(at), molecule.z(at)))
for at in range(molecule.natom()):
handle.write('%6s %16.8f %16.8f %16.8f\n' % (
'', gradient.get(at, 0), gradient.get(at, 1), gradient.get(at, 2)))
[docs]
def sherrill_gold_standard(**kwargs) -> CBSMetadata:
r"""Function to call the quantum chemical method known as 'Gold Standard'
in the Sherrill group. Uses the composite wrapper to evaluate
the following expression. Two-point extrapolation of the correlation energy
performed according to :py:func:`~psi4.driver.driver_cbs_helper.corl_xtpl_helgaker_2`.
.. math:: E_{total}^{\text{Au\_std}} = E_{total,\; \text{SCF}}^{\text{aug-cc-pVQZ}} \; + E_{corl,\; \text{MP2}}^{\text{aug-cc-pV[TQ]Z}} \; + \delta_{\text{MP2}}^{\text{CCSD(T)}}\big\vert_{\text{aug-cc-pVTZ}}
>>> # [1] single-point energy by this composite method
>>> energy('sherrill_gold_standard')
>>> # [2] finite-difference geometry optimization
>>> optimize('sherrill_gold_standard')
>>> # [3] finite-difference geometry optimization, overwriting some pre-defined sherrill_gold_standard options
>>> optimize('sherrill_gold_standard', corl_basis='cc-pV[DT]Z', delta_basis='3-21g')
"""
scf = {
'wfn': 'hf',
'basis': kwargs.pop('scf_basis', 'aug-cc-pVQZ'),
'scheme': kwargs.pop('scf_scheme', 'xtpl_highest_1'),
'options': kwargs.pop('scf_options', {}),
}
corl = {
'wfn': kwargs.pop('corl_wfn', 'mp2'),
'basis': kwargs.pop('corl_basis', 'aug-cc-pV[TQ]Z'),
'scheme': kwargs.pop('corl_scheme', 'corl_xtpl_helgaker_2'),
'options': kwargs.pop('corl_options', {}),
'options_lo': kwargs.pop('corl_options_lo', {}),
}
delta = {
'wfn': kwargs.pop('delta_wfn', 'ccsd(t)'),
'wfn_lesser': kwargs.pop('delta_wfn_lesser', 'mp2'),
'basis': kwargs.pop('delta_basis', 'aug-cc-pVTZ'),
'scheme': kwargs.pop('delta_scheme', 'xtpl_highest_1'),
'options': kwargs.pop('delta_options', {}),
'options_lo': kwargs.pop('delta_options_lo', {}),
}
return [scf, corl, delta]
[docs]
def allen_focal_point(**kwargs) -> CBSMetadata:
r"""Function to call Wes Allen-style Focal
Point Analysis. JCP 127 014306, https://doi.org/10.1063/1.2747241 .
Uses the composite wrapper to evaluate the following
expression. SCF employs a three-point extrapolation according
to :py:func:`~psi4.driver.driver_cbs_helper.scf_xtpl_helgaker_3`. MP2, CCSD, and
CCSD(T) employ two-point extrapolation performed according to
:py:func:`~psi4.driver.driver_cbs_helper.corl_xtpl_helgaker_2`. CCSDT and CCSDT(Q)
are plain deltas. This wrapper requires :ref:`Kallay's MRCC code <sec:mrcc>`.
.. math:: E_{total}^{\text{FPA}} = E_{total,\; \text{SCF}}^{\text{cc-pV[Q56]Z}} \; + E_{corl,\; \text{MP2}}^{\text{cc-pV[56]Z}} \; + \delta_{\text{MP2}}^{\text{CCSD}}\big\vert_{\text{cc-pV[56]Z}} \; + \delta_{\text{CCSD}}^{\text{CCSD(T)}}\big\vert_{\text{cc-pV[56]Z}} \; + \delta_{\text{CCSD(T)}}^{\text{CCSDT}}\big\vert_{\text{cc-pVTZ}} \; + \delta_{\text{CCSDT}}^{\text{CCSDT(Q)}}\big\vert_{\text{cc-pVDZ}}
>>> # [1] single-point energy by this composite method
>>> energy('allen_focal_point')
>>> # [2] single-point energy reducing the Hartree-Fock basis sets size
>>> energy('allen_focal_point', scf_basis='cc-pV[TQ5]Z')
"""
import psi4
if not psi4.addons("mrcc"):
raise ImportError("Install MRCC (executable 'dmrcc') to use the allen_focal_point function.")
# Note: HF and MP2 steps (which don't need MRCC and indeed can't be
# run directly in MRCC through the Psi4 interface) nevertheless have
# qc_module=mrcc set here so that options sets (below, `"options"`
# and `"options_lo"`) are the same and the cbs() driver knows it's
# safe (that is, consistent) to use the "free" values (e.g.,
# HF from CCSD) resulting from
# MRCC CCSD calcs. This logic can be made smarter if needed.
scf = { # HF
'wfn': 'hf',
'basis': kwargs.pop('scf_basis', 'cc-pV[Q56]Z'),
'scheme': kwargs.pop('scf_scheme', 'scf_xtpl_helgaker_3'),
'options': {"qc_module": "mrcc"},
}
corl = { # MP2 - HF
'wfn': kwargs.pop('corl_wfn', 'mp2'),
'basis': kwargs.pop('corl_basis', 'cc-pV[56]Z'),
'scheme': kwargs.pop('corl_scheme', 'corl_xtpl_helgaker_2'),
'options': {"qc_module": "mrcc"},
'options_lo': {"qc_module": "mrcc"},
}
delta = { # CCSD - MP2
'wfn': kwargs.pop('delta_wfn', 'ccsd'),
'wfn_lesser': kwargs.pop('delta_wfn_lesser', 'mp2'),
'basis': kwargs.pop('delta_basis', 'cc-pV[56]Z'),
'scheme': kwargs.pop('delta_scheme', 'corl_xtpl_helgaker_2'),
'options': {"qc_module": "mrcc"},
'options_lo': {"qc_module": "mrcc"},
}
delta2 = { # CCSD(T) - CCSD
'wfn': kwargs.pop('delta2_wfn', 'ccsd(t)'),
'wfn_lesser': kwargs.pop('delta2_wfn_lesser', 'ccsd'),
'basis': kwargs.pop('delta2_basis', 'cc-pV[56]Z'),
'scheme': kwargs.pop('delta2_scheme', 'corl_xtpl_helgaker_2'),
'options': {"qc_module": "mrcc"},
'options_lo': {"qc_module": "mrcc"},
}
delta3 = { # CCSDT - CCSD(T)
'wfn': kwargs.pop('delta3_wfn', 'ccsdt'),
'wfn_lesser': kwargs.pop('delta3_wfn_lesser', 'ccsd(t)'),
'basis': kwargs.pop('delta3_basis', 'cc-pVTZ'),
'scheme': kwargs.pop('delta3_scheme', 'xtpl_highest_1'),
'options': {"qc_module": "mrcc"},
'options_lo': {"qc_module": "mrcc"},
}
delta4 = { # CCSDT(Q) - CCSDT
'wfn': kwargs.pop('delta4_wfn', 'ccsdt(q)'),
'wfn_lesser': kwargs.pop('delta4_wfn_lesser', 'ccsdt'),
'basis': kwargs.pop('delta4_basis', 'cc-pVDZ'),
'scheme': kwargs.pop('delta4_scheme', 'xtpl_highest_1'),
'options': {"qc_module": "mrcc"},
'options_lo': {"qc_module": "mrcc"},
}
return [scf, corl, delta, delta2, delta3, delta4]
