Python compare_operatorsの例

コード例 #1

def test_gobasis_output_args_electron_repulsion():
    mol = IOData.from_file(context.get_fn('test/water.xyz'))
    obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
    lf = DenseLinalgFactory(obasis.nbasis)
    er1 = lf.create_four_index(obasis.nbasis)
    obasis.compute_electron_repulsion(er1)
    er2 = obasis.compute_electron_repulsion(lf)
    compare_operators(er1, er2)

コード例 #2

def test_gobasis_output_args_kinetic():
    mol = IOData.from_file(context.get_fn('test/water.xyz'))
    obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
    lf = DenseLinalgFactory(obasis.nbasis)
    kin1 = lf.create_two_index(obasis.nbasis)
    obasis.compute_kinetic(kin1)
    kin2 = obasis.compute_kinetic(lf)
    compare_operators(kin1, kin2)

コード例 #3

def test_gobasis_output_args_nuclear_attraction():
    mol = IOData.from_file(context.get_fn('test/water.xyz'))
    obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
    lf = DenseLinalgFactory(obasis.nbasis)
    nai1 = lf.create_two_index(obasis.nbasis)
    obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers, nai1)
    nai2 = obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers, lf)
    compare_operators(nai1, nai2)

コード例 #4

def test_gobasis_output_args_overlap():
    mol = IOData.from_file(context.get_fn('test/water.xyz'))
    obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
    lf = DenseLinalgFactory(obasis.nbasis)
    olp1 = lf.create_two_index(obasis.nbasis)
    obasis.compute_overlap(olp1)
    olp2 = obasis.compute_overlap(lf)
    compare_operators(olp1, olp2)

コード例 #5

ファイル: test_gobasis.py プロジェクト: tovrstra/horton

def test_gobasis_output_args_electron_repulsion():
    mol = IOData.from_file(context.get_fn('test/water.xyz'))
    obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
    lf = DenseLinalgFactory(obasis.nbasis)
    er1 = lf.create_four_index(obasis.nbasis)
    obasis.compute_electron_repulsion(er1)
    er2 = obasis.compute_electron_repulsion(lf)
    compare_operators(er1, er2)

コード例 #6

ファイル: test_gobasis.py プロジェクト: tovrstra/horton

def test_gobasis_output_args_nuclear_attraction():
    mol = IOData.from_file(context.get_fn('test/water.xyz'))
    obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
    lf = DenseLinalgFactory(obasis.nbasis)
    nai1 = lf.create_two_index(obasis.nbasis)
    obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers, nai1)
    nai2 = obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers, lf)
    compare_operators(nai1, nai2)

コード例 #7

ファイル: test_gobasis.py プロジェクト: tovrstra/horton

def test_gobasis_output_args_kinetic():
    mol = IOData.from_file(context.get_fn('test/water.xyz'))
    obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
    lf = DenseLinalgFactory(obasis.nbasis)
    kin1 = lf.create_two_index(obasis.nbasis)
    obasis.compute_kinetic(kin1)
    kin2 = obasis.compute_kinetic(lf)
    compare_operators(kin1, kin2)

コード例 #8

ファイル: test_gobasis.py プロジェクト: tovrstra/horton

def test_gobasis_output_args_overlap():
    mol = IOData.from_file(context.get_fn('test/water.xyz'))
    obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
    lf = DenseLinalgFactory(obasis.nbasis)
    olp1 = lf.create_two_index(obasis.nbasis)
    obasis.compute_overlap(olp1)
    olp2 = obasis.compute_overlap(lf)
    compare_operators(olp1, olp2)