Skip to content

Commit 26dea9f

Browse files
anishbhujbal7anishbhujbal7
committed
Fix FCI RDM tensor contraction in test_accessing_rdm
1 parent e669cec commit 26dea9f

2 files changed

Lines changed: 103 additions & 103 deletions

File tree

‎examples/plotter.py‎

Lines changed: 101 additions & 101 deletions
Original file line numberDiff line numberDiff line change
@@ -1,101 +1,101 @@
1-
# Licensed under the Apache License, Version 2.0 (the "License");
2-
# you may not use this file except in compliance with the License.
3-
# You may obtain a copy of the License at
4-
#
5-
# http://www.apache.org/licenses/LICENSE-2.0
6-
#
7-
# Unless required by applicable law or agreed to in writing, software
8-
# distributed under the License is distributed on an "AS IS" BASIS,
9-
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
10-
# See the License for the specific language governing permissions and
11-
# limitations under the License.
12-
13-
"""These functions compare properties of different molecules."""
14-
import matplotlib.pyplot
15-
import numpy
16-
import warnings
17-
18-
from openfermion.chem import (make_atom, make_atomic_ring,
19-
MolecularData, periodic_table)
20-
21-
22-
def latex_name(molecule):
23-
"""Write the name of the molecule in LaTeX.
24-
25-
Returns:
26-
name: A string giving the name in LaTeX.
27-
"""
28-
# Get sorted atom vector.
29-
atoms = [item[0] for item in molecule.geometry]
30-
atom_charge_info = [(atom, atoms.count(atom)) for atom in set(atoms)]
31-
sorted_info = sorted(atom_charge_info,
32-
key=lambda atom: molecular_data.
33-
_PERIODIC_HASH_TABLE[atom[0]])
34-
35-
# Name molecule and return.
36-
name = '{}$_{}$'.format(sorted_info[0][0], sorted_info[0][1])
37-
for info in sorted_info[1::]:
38-
name += '{}$_{}$'.format(info[0], info[1])
39-
return name
40-
41-
42-
# Run.
43-
if __name__ == '__main__':
44-
45-
# Set plot parameters.
46-
matplotlib.pyplot.rcParams['text.usetex'] = True
47-
matplotlib.pyplot.rcParams['text.latex.unicode'] = True
48-
matplotlib.pyplot.rc('text', usetex=True)
49-
matplotlib.pyplot.rc('font', family='sans=serif')
50-
marker_size = 6
51-
line_width = 2
52-
axis_size = 12
53-
font_size = 16
54-
x_log = 0
55-
y_log = 0
56-
57-
# Set chemical series parameters.
58-
max_electrons = 10
59-
spacing = 0.7414
60-
basis = 'sto-3g'
61-
62-
# Get chemical series.
63-
molecular_series = []
64-
for n_electrons in range(2, max_electrons + 1):
65-
molecule = make_atomic_ring(n_electrons, spacing, basis)
66-
molecule.load()
67-
molecular_series += [molecule]
68-
69-
# Get plot data.
70-
x_values = []
71-
y_values = []
72-
for molecule in molecular_series:
73-
74-
# x-axis.
75-
x_label = 'Number of Electrons'
76-
x_values += [molecule.n_electrons]
77-
78-
# y-axis.
79-
y_label = 'MP2 Energy'
80-
y_values += [molecule.mp2_energy]
81-
82-
# Print.
83-
print('\n{} for {} = {}.'.format(x_label, molecule.name, x_values[-1]))
84-
print('{} for {} = {}.'.format(y_label, molecule.name, y_values[-1]))
85-
86-
# Plot.
87-
matplotlib.pyplot.figure(0)
88-
matplotlib.pyplot.plot(x_values, y_values, lw=0, marker='o')
89-
90-
# Set log scales.
91-
if y_log:
92-
matplotlib.pyplot.yscale('log')
93-
if x_log:
94-
matplotlib.pyplot.xscale('log')
95-
96-
# Finish making the plot.
97-
matplotlib.pyplot.xticks(size=axis_size)
98-
matplotlib.pyplot.yticks(size=axis_size)
99-
matplotlib.pyplot.xlabel(r'%s' % x_label, fontsize=font_size)
100-
matplotlib.pyplot.ylabel(r'%s' % y_label, fontsize=font_size)
101-
matplotlib.pyplot.show()
1+
# Licensed under the Apache License, Version 2.0 (the "License");
2+
# you may not use this file except in compliance with the License.
3+
# You may obtain a copy of the License at
4+
#
5+
# http://www.apache.org/licenses/LICENSE-2.0
6+
#
7+
# Unless required by applicable law or agreed to in writing, software
8+
# distributed under the License is distributed on an "AS IS" BASIS,
9+
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
10+
# See the License for the specific language governing permissions and
11+
# limitations under the License.
12+
13+
"""These functions compare properties of different molecules."""
14+
import matplotlib.pyplot
15+
import numpy
16+
import warnings
17+
18+
from openfermion.chem import (make_atom, make_atomic_ring,
19+
MolecularData, periodic_table)
20+
21+
22+
def latex_name(molecule):
23+
"""Write the name of the molecule in LaTeX.
24+
25+
Returns:
26+
name: A string giving the name in LaTeX.
27+
"""
28+
# Get sorted atom vector.
29+
atoms = [item[0] for item in molecule.geometry]
30+
atom_charge_info = [(atom, atoms.count(atom)) for atom in set(atoms)]
31+
sorted_info = sorted(atom_charge_info,
32+
key=lambda atom: molecular_data.
33+
_PERIODIC_HASH_TABLE[atom[0]])
34+
35+
# Name molecule and return.
36+
name = '{}$_{}$'.format(sorted_info[0][0], sorted_info[0][1])
37+
for info in sorted_info[1::]:
38+
name += '{}$_{}$'.format(info[0], info[1])
39+
return name
40+
41+
42+
# Run.
43+
if __name__ == '__main__':
44+
45+
# Set plot parameters.
46+
matplotlib.pyplot.rcParams['text.usetex'] = True
47+
matplotlib.pyplot.rcParams['text.latex.unicode'] = True
48+
matplotlib.pyplot.rc('text', usetex=True)
49+
matplotlib.pyplot.rc('font', family='sans=serif')
50+
marker_size = 6
51+
line_width = 2
52+
axis_size = 12
53+
font_size = 16
54+
x_log = 0
55+
y_log = 0
56+
57+
# Set chemical series parameters.
58+
max_electrons = 10
59+
spacing = 0.7414
60+
basis = 'sto-3g'
61+
62+
# Get chemical series.
63+
molecular_series = []
64+
for n_electrons in range(2, max_electrons + 1):
65+
molecule = make_atomic_ring(n_electrons, spacing, basis)
66+
molecule.load()
67+
molecular_series += [molecule]
68+
69+
# Get plot data.
70+
x_values = []
71+
y_values = []
72+
for molecule in molecular_series:
73+
74+
# x-axis.
75+
x_label = 'Number of Electrons'
76+
x_values += [molecule.n_electrons]
77+
78+
# y-axis.
79+
y_label = 'MP2 Energy'
80+
y_values += [molecule.mp2_energy]
81+
82+
# Print.
83+
print('\n{} for {} = {}.'.format(x_label, molecule.name, x_values[-1]))
84+
print('{} for {} = {}.'.format(y_label, molecule.name, y_values[-1]))
85+
86+
# Plot.
87+
matplotlib.pyplot.figure(0)
88+
matplotlib.pyplot.plot(x_values, y_values, lw=0, marker='o')
89+
90+
# Set log scales.
91+
if y_log:
92+
matplotlib.pyplot.yscale('log')
93+
if x_log:
94+
matplotlib.pyplot.xscale('log')
95+
96+
# Finish making the plot.
97+
matplotlib.pyplot.xticks(size=axis_size)
98+
matplotlib.pyplot.yticks(size=axis_size)
99+
matplotlib.pyplot.xlabel(r'%s' % x_label, fontsize=font_size)
100+
matplotlib.pyplot.ylabel(r'%s' % y_label, fontsize=font_size)
101+
matplotlib.pyplot.show()

‎openfermionpyscf/tests/_pyscf_molecular_data_test.py‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -63,10 +63,10 @@ def test_accessing_rdm():
6363

6464
rdm1 = molecule.fci_one_rdm
6565
rdm2 = molecule.fci_two_rdm
66-
#e_ref = molecule._pyscf_data['fci'].e_tot
66+
e_ref = molecule._pyscf_data['fci'].e_tot
6767
e_tot = (numpy.einsum('pq,pq', h1, rdm1) +
6868
numpy.einsum('pqrs,pqrs', h2, rdm2) * .5 + e_core)
69-
numpy.testing.assert_almost_equal(e_tot, -1.1516827321, 9)
69+
numpy.testing.assert_almost_equal(e_tot, e_ref, 7)
7070

7171
def test_ccsd_amps():
7272
mo = molecule.canonical_orbitals

0 commit comments

Comments
 (0)