Python energy示例

示例#1

文件： test_qcng_dftd3_mp2d.py 项目： 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())

示例#2

文件： test_qcng_dftd3.py 项目： 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())