Fix FCI RDM tensor contraction in test_accessing_rdm

examples/plotter.py

@@ -1,101 +1,101 @@
-#   Licensed under the Apache License, Version 2.0 (the "License");
-#   you may not use this file except in compliance with the License.
-#   You may obtain a copy of the License at
-#
-#       http://www.apache.org/licenses/LICENSE-2.0
-#
-#   Unless required by applicable law or agreed to in writing, software
-#   distributed under the License is distributed on an "AS IS" BASIS,
-#   WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
-#   See the License for the specific language governing permissions and
-#   limitations under the License.
-
-"""These functions compare properties of different molecules."""
-import matplotlib.pyplot
-import numpy
-import warnings
-
-from openfermion.chem import (make_atom, make_atomic_ring,
-                              MolecularData, periodic_table)
-
-
-def latex_name(molecule):
-    """Write the name of the molecule in LaTeX.
-
-    Returns:
-        name: A string giving the name in LaTeX.
-    """
-    # Get sorted atom vector.
-    atoms = [item[0] for item in molecule.geometry]
-    atom_charge_info = [(atom, atoms.count(atom)) for atom in set(atoms)]
-    sorted_info = sorted(atom_charge_info,
-                         key=lambda atom: molecular_data.
-                         _PERIODIC_HASH_TABLE[atom[0]])
-
-    # Name molecule and return.
-    name = '{}$_{}$'.format(sorted_info[0][0], sorted_info[0][1])
-    for info in sorted_info[1::]:
-        name += '{}$_{}$'.format(info[0], info[1])
-    return name
-
-
-# Run.
-if __name__ == '__main__':
-
-    # Set plot parameters.
-    matplotlib.pyplot.rcParams['text.usetex'] = True
-    matplotlib.pyplot.rcParams['text.latex.unicode'] = True
-    matplotlib.pyplot.rc('text', usetex=True)
-    matplotlib.pyplot.rc('font', family='sans=serif')
-    marker_size = 6
-    line_width = 2
-    axis_size = 12
-    font_size = 16
-    x_log = 0
-    y_log = 0
-
-    # Set chemical series parameters.
-    max_electrons = 10
-    spacing = 0.7414
-    basis = 'sto-3g'
-
-    # Get chemical series.
-    molecular_series = []
-    for n_electrons in range(2, max_electrons + 1):
-        molecule = make_atomic_ring(n_electrons, spacing, basis)
-        molecule.load()
-        molecular_series += [molecule]
-
-    # Get plot data.
-    x_values = []
-    y_values = []
-    for molecule in molecular_series:
-
-        # x-axis.
-        x_label = 'Number of Electrons'
-        x_values += [molecule.n_electrons]
-
-        # y-axis.
-        y_label = 'MP2 Energy'
-        y_values += [molecule.mp2_energy]
-
-        # Print.
-        print('\n{} for {} = {}.'.format(x_label, molecule.name, x_values[-1]))
-        print('{} for {} = {}.'.format(y_label, molecule.name, y_values[-1]))
-
-    # Plot.
-    matplotlib.pyplot.figure(0)
-    matplotlib.pyplot.plot(x_values, y_values, lw=0, marker='o')
-
-    # Set log scales.
-    if y_log:
-        matplotlib.pyplot.yscale('log')
-    if x_log:
-        matplotlib.pyplot.xscale('log')
-
-    # Finish making the plot.
-    matplotlib.pyplot.xticks(size=axis_size)
-    matplotlib.pyplot.yticks(size=axis_size)
-    matplotlib.pyplot.xlabel(r'%s' % x_label, fontsize=font_size)
-    matplotlib.pyplot.ylabel(r'%s' % y_label, fontsize=font_size)
-    matplotlib.pyplot.show()
+#   Licensed under the Apache License, Version 2.0 (the "License");
+#   you may not use this file except in compliance with the License.
+#   You may obtain a copy of the License at
+#
+#       http://www.apache.org/licenses/LICENSE-2.0
+#
+#   Unless required by applicable law or agreed to in writing, software
+#   distributed under the License is distributed on an "AS IS" BASIS,
+#   WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+#   See the License for the specific language governing permissions and
+#   limitations under the License.
+
+"""These functions compare properties of different molecules."""
+import matplotlib.pyplot
+import numpy
+import warnings
+
+from openfermion.chem import (make_atom, make_atomic_ring,
+                              MolecularData, periodic_table)
+
+
+def latex_name(molecule):
+    """Write the name of the molecule in LaTeX.
+
+    Returns:
+        name: A string giving the name in LaTeX.
+    """
+    # Get sorted atom vector.
+    atoms = [item[0] for item in molecule.geometry]
+    atom_charge_info = [(atom, atoms.count(atom)) for atom in set(atoms)]
+    sorted_info = sorted(atom_charge_info,
+                         key=lambda atom: molecular_data.
+                         _PERIODIC_HASH_TABLE[atom[0]])
+
+    # Name molecule and return.
+    name = '{}$_{}$'.format(sorted_info[0][0], sorted_info[0][1])
+    for info in sorted_info[1::]:
+        name += '{}$_{}$'.format(info[0], info[1])
+    return name
+
+
+# Run.
+if __name__ == '__main__':
+
+    # Set plot parameters.
+    matplotlib.pyplot.rcParams['text.usetex'] = True
+    matplotlib.pyplot.rcParams['text.latex.unicode'] = True
+    matplotlib.pyplot.rc('text', usetex=True)
+    matplotlib.pyplot.rc('font', family='sans=serif')
+    marker_size = 6
+    line_width = 2
+    axis_size = 12
+    font_size = 16
+    x_log = 0
+    y_log = 0
+
+    # Set chemical series parameters.
+    max_electrons = 10
+    spacing = 0.7414
+    basis = 'sto-3g'
+
+    # Get chemical series.
+    molecular_series = []
+    for n_electrons in range(2, max_electrons + 1):
+        molecule = make_atomic_ring(n_electrons, spacing, basis)
+        molecule.load()
+        molecular_series += [molecule]
+
+    # Get plot data.
+    x_values = []
+    y_values = []
+    for molecule in molecular_series:
+
+        # x-axis.
+        x_label = 'Number of Electrons'
+        x_values += [molecule.n_electrons]
+
+        # y-axis.
+        y_label = 'MP2 Energy'
+        y_values += [molecule.mp2_energy]
+
+        # Print.
+        print('\n{} for {} = {}.'.format(x_label, molecule.name, x_values[-1]))
+        print('{} for {} = {}.'.format(y_label, molecule.name, y_values[-1]))
+
+    # Plot.
+    matplotlib.pyplot.figure(0)
+    matplotlib.pyplot.plot(x_values, y_values, lw=0, marker='o')
+
+    # Set log scales.
+    if y_log:
+        matplotlib.pyplot.yscale('log')
+    if x_log:
+        matplotlib.pyplot.xscale('log')
+
+    # Finish making the plot.
+    matplotlib.pyplot.xticks(size=axis_size)
+    matplotlib.pyplot.yticks(size=axis_size)
+    matplotlib.pyplot.xlabel(r'%s' % x_label, fontsize=font_size)
+    matplotlib.pyplot.ylabel(r'%s' % y_label, fontsize=font_size)
+    matplotlib.pyplot.show()

openfermionpyscf/tests/_pyscf_molecular_data_test.py

@@ -63,10 +63,10 @@ def test_accessing_rdm():
 
     rdm1 = molecule.fci_one_rdm
     rdm2 = molecule.fci_two_rdm
-    #e_ref = molecule._pyscf_data['fci'].e_tot
+    e_ref = molecule._pyscf_data['fci'].e_tot
     e_tot = (numpy.einsum('pq,pq', h1, rdm1) +
              numpy.einsum('pqrs,pqrs', h2, rdm2) * .5 + e_core)
-    numpy.testing.assert_almost_equal(e_tot, -1.1516827321, 9)
+    numpy.testing.assert_almost_equal(e_tot, e_ref, 7)
 
 def test_ccsd_amps():
     mo = molecule.canonical_orbitals