def test_water_cvs_adc2(self):
fn = self.run_scf()
with tempfile.TemporaryDirectory() as tmpdir:
res = atd.dump_reference(fn, "cvs-adc2", tmpdir + "/out.hdf5",
n_states_full=2, n_singlets=3, n_triplets=3,
print_level=2, core_orbitals=[0, 7])
assert_allclose(res["adc/singlet/eigenvalues"][()],
np.array([20.0045422, 20.08771799, 21.82672127]))
assert_allclose(res["adc/triplet/eigenvalues"][()],
np.array([19.95732865, 20.05239094, 21.82672127]))
def test_water_fc_adc2(self):
fn = self.run_scf()
with tempfile.TemporaryDirectory() as tmpdir:
res = atd.dump_reference(fn, "adc2", tmpdir + "/out.hdf5",
n_states_full=2, n_singlets=3, n_triplets=3,
print_level=2, frozen_core=[0, 7])
assert_allclose(res["adc/singlet/eigenvalues"][()],
np.array([0.47048699, 0.57249152, 0.59374785]))
assert_allclose(res["adc/triplet/eigenvalues"][()],
np.array([0.40290068, 0.4913562, 0.52852212]))
def test_water_adc2(self):
fn = self.run_scf()
with tempfile.TemporaryDirectory() as tmpdir:
res = atd.dump_reference(fn, "adc2", tmpdir + "/out.hdf5",
n_states_full=2, n_singlets=5,
n_triplets=3, print_level=2)
assert_allclose(res["adc/singlet/eigenvalues"][()],
np.array([0.47051314, 0.57255495, 0.59367335,
0.71296882, 0.83969732]))
assert_allclose(res["adc/triplet/eigenvalues"][()],
np.array([0.40288477, 0.4913253, 0.52854722]))
def test_cn_fc_adc2(self):
fn = self.run_scf()
with tempfile.TemporaryDirectory() as tmpdir:
res = atd.dump_reference(fn,
"adc2",
tmpdir + "/out.hdf5",
n_states_full=2,
n_states=5,
print_level=2,
frozen_core=[0, 10])
assert_allclose(res["adc/state/eigenvalues"][:3],
np.array([0.1419152, 0.1419152, 0.17400268]))
def test_cn_adc2(self):
fn = self.run_scf()
with tempfile.TemporaryDirectory() as tmpdir:
res = atd.dump_reference(fn,
"adc2",
tmpdir + "/out.hdf5",
n_states_full=2,
n_states=6,
print_level=2)
assert_allclose(
res["adc/state/eigenvalues"][()],
np.array([
0.14185414, 0.14185414, 0.1739203, 0.28945843, 0.299935,
0.299935
]))
def test_cn_cvs_adc2(self):
fn = self.run_scf()
with tempfile.TemporaryDirectory() as tmpdir:
res = atd.dump_reference(fn,
"cvs-adc2",
tmpdir + "/out.hdf5",
n_states_full=2,
n_states=5,
print_level=2,
core_orbitals=[0, 10])
assert_allclose(
res["adc/state/eigenvalues"][()],
np.array([
14.74651745, 14.84335613, 14.84335613, 15.01768321,
15.01768321
]))
## adcc-testdata is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
## GNU General Public License for more details.
##
## You should have received a copy of the GNU General Public License
## along with adcc-testdata. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------
import os
import adcctestdata as atd
from pyscf import gto, scf
if not os.path.isfile("hf3.hdf5"):
mol = gto.M(
atom='H 0 0 0;'
'F 0 0 2.5',
basis='6-31G',
unit="Bohr",
spin=2 # =2S, ergo triplet
)
mf = scf.UHF(mol)
mf.conv_tol = 1e-14
mf.grad_conv_tol = 1e-10
mf.kernel()
atd.dump_pyscf(mf, "hf3.hdf5")
atd.dump_reference("hf3.hdf5", "adc2", "hf3_sf_adc2.hdf5", n_states_full=2,
n_spin_flip=5, print_level=100)
import adcctestdata as atd
from pyscf import gto, scf
if not os.path.isfile("water.hdf5"):
mol = gto.M(atom="""
O 0 0 0
H 0 0 1.795239827225189
H 1.693194615993441 0 -0.599043184453037
""",
basis='def2-tzvp',
unit="Bohr")
mf = scf.RHF(mol)
mf.conv_tol = 1e-13
mf.conv_tol_grad = 1e-12
mf.diis = scf.EDIIS()
mf.diis_space = 3
mf.max_cycle = 500
mf.kernel()
atd.dump_pyscf(mf, "water.hdf5")
atd.dump_reference("water.hdf5",
"adc2",
"water_fc_adc2.hdf5",
n_states_full=2,
n_singlets=5,
n_triplets=3,
print_level=100,
frozen_core=[0, 43])
import adcctestdata as atd
from pyscf import gto, scf
if not os.path.isfile("water.hdf5"):
mol = gto.M(atom="""
O 0 0 0
H 0 0 1.795239827225189
H 1.693194615993441 0 -0.599043184453037
""",
basis='def2-tzvp',
unit="Bohr")
mf = scf.RHF(mol)
mf.conv_tol = 1e-13
mf.conv_tol_grad = 1e-12
mf.diis = scf.EDIIS()
mf.diis_space = 3
mf.max_cycle = 500
mf.kernel()
atd.dump_pyscf(mf, "water.hdf5")
atd.dump_reference("water.hdf5",
"cvs-adc2",
"water_cvs_adc2.hdf5",
n_states_full=2,
n_singlets=5,
n_triplets=3,
print_level=100,
core_orbitals=[0, 43])
## along with adcc-testdata. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------
import os
import adcctestdata as atd
from pyscf import gto, scf
if not os.path.isfile("water_uhf.hdf5"):
mol = gto.M(
atom="""
O 0 0 0
H 0 0 1.795239827225189
H 1.693194615993441 0 -0.599043184453037
""",
basis='cc-pvdz',
unit="Bohr"
)
mf = scf.UHF(mol)
mf.conv_tol = 1e-13
mf.conv_tol_grad = 1e-12
mf.diis = scf.EDIIS()
mf.diis_space = 3
mf.max_cycle = 500
mf.kernel()
atd.dump_pyscf(mf, "water_uhf.hdf5")
atd.dump_reference("water_uhf.hdf5", "adc2", "water_uhf_adc2.hdf5",
n_states_full=2, n_states=8, print_level=100)
##
## ---------------------------------------------------------------------
import os
import adcctestdata as atd
from pyscf import gto, scf
if not os.path.isfile("cn.hdf5"):
mol = gto.M(
atom="""
C 0 0 0
N 0 0 2.2143810738114829
""",
basis='cc-pvdz',
unit="Bohr",
spin=1,
verbose=4,
)
mf = scf.UHF(mol)
mf.conv_tol = 1e-11
mf.conv_tol_grad = 1e-10
mf.diis = scf.EDIIS()
mf.diis_space = 3
mf.max_cycle = 500
mf.kernel()
atd.dump_pyscf(mf, "cn.hdf5")
atd.dump_reference("cn.hdf5", "adc2", "cn_adc2.hdf5", n_states_full=3,
n_states=5, print_level=100)
import os
import adcctestdata as atd
from pyscf import gto, scf
if not os.path.isfile("water.hdf5"):
mol = gto.M(atom="""
O 0 0 0
H 0 0 1.795239827225189
H 1.693194615993441 0 -0.599043184453037
""",
basis='def2-tzvp',
unit="Bohr")
mf = scf.RHF(mol)
mf.conv_tol = 1e-13
mf.conv_tol_grad = 1e-12
mf.diis = scf.EDIIS()
mf.diis_space = 3
mf.max_cycle = 500
mf.kernel()
atd.dump_pyscf(mf, "water.hdf5")
atd.dump_reference("water.hdf5",
"adc2",
"water_adc2.hdf5",
n_states_full=2,
n_singlets=5,
n_triplets=3,
print_level=100)
fullmethod = method
if "cvs" in spec:
fullmethod = "cvs-" + method
prefix = ""
if spec != "gen":
prefix = spec.replace("-", "_") + "_"
adc_tree = prefix.replace("_", "-") + method
mp_tree = prefix.replace("_", "-") + "mp"
dumpfile = "{}_reference_{}{}.hdf5".format(case, prefix, method)
if not os.path.isfile(dumpfile):
atd.dump_reference(hfdata,
fullmethod,
dumpfile,
mp_tree=mp_tree,
adc_tree=adc_tree,
n_states_full=2,
**kwargs)
def dump_h2o_sto3g(): # H2O restricted
# All methods for general and CVS
kwargs = {"n_singlets": 10, "n_triplets": 10}
overwrite = {
"adc2": {
"n_singlets": 9,
"n_triplets": 10
},
}
dump_all("h2o_sto3g", kwargs, overwrite, spec="gen")