Python set_molecule Examples

Programming Language: Python

Namespace/Package Name: psi4.driver.qcdb

Method/Function: set_molecule

Examples at hotexamples.com: 2

Python set_molecule - 2 examples found. These are the top rated real world Python examples of psi4.driver.qcdb.set_molecule extracted from open source projects. You can rate examples to help us improve the quality of examples.

Example #1

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File: test_qcng_dftd3_mp2d.py Project: ymshi449/psi4

def test_qcdb__energy_d3():
    eneyne = qcdb.set_molecule(seneyne)
    eneyne.update_geometry()

    E, jrec = qcdb.energy('d3-b3lyp-d2', return_wfn=True)
    assert compare_values(ref['eneyne']['B3LYP-D2']['dimer'], E, 7,
                          'P: Ethene-Ethyne -D2')
    assert compare_values(ref['eneyne']['B3LYP-D2']['dimer'],
                          jrec['qcvars']['DISPERSION CORRECTION ENERGY'].data,
                          7, tnm())
    assert compare_values(
        ref['eneyne']['B3LYP-D2']['dimer'],
        jrec['qcvars']['B3LYP-D2 DISPERSION CORRECTION ENERGY'].data, 7, tnm())

    mA = eneyne.extract_subsets(1)

    E, jrec = qcdb.energy('d3-b3lyp-d3bj', return_wfn=True, molecule=mA)
    assert compare_values(ref['eneyne']['B3LYP-D3(BJ)']['mA'], E, 7, tnm())
    assert compare_values(ref['eneyne']['B3LYP-D3(BJ)']['mA'],
                          jrec['qcvars']['DISPERSION CORRECTION ENERGY'].data,
                          7, tnm())
    assert compare_values(
        ref['eneyne']['B3LYP-D3(BJ)']['mA'],
        jrec['qcvars']['B3LYP-D3(BJ) DISPERSION CORRECTION ENERGY'].data, 7,
        tnm())

Example #2

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File: test_qcng_dftd3.py Project: fevangelista/psi4

def test_qcdb__energy_d3():
    eneyne = qcdb.set_molecule(seneyne)
    eneyne.update_geometry()

    E, jrec = qcdb.energy('d3-b3lyp-d2', return_wfn=True)
    assert compare_values(ref['eneyne']['B3LYP-D2']['dimer'], E, 7, 'P: Ethene-Ethyne -D2')
    assert compare_values(ref['eneyne']['B3LYP-D2']['dimer'], jrec['qcvars']['DISPERSION CORRECTION ENERGY'].data, 7,
                          tnm())
    assert compare_values(ref['eneyne']['B3LYP-D2']['dimer'],
                          jrec['qcvars']['B3LYP-D2 DISPERSION CORRECTION ENERGY'].data, 7, tnm())

    mA = eneyne.extract_subsets(1)

    E, jrec = qcdb.energy('d3-b3lyp-d3bj', return_wfn=True, molecule=mA)
    assert compare_values(ref['eneyne']['B3LYP-D3(BJ)']['mA'], E, 7, tnm())
    assert compare_values(ref['eneyne']['B3LYP-D3(BJ)']['mA'], jrec['qcvars']['DISPERSION CORRECTION ENERGY'].data, 7,
                          tnm())
    assert compare_values(ref['eneyne']['B3LYP-D3(BJ)']['mA'],
                          jrec['qcvars']['B3LYP-D3(BJ) DISPERSION CORRECTION ENERGY'].data, 7, tnm())