def compare_fcidumps(expected, computed, label):
"""Function to compare two FCIDUMP files. Prints :py:func:`util.success`
when value *computed* matches value *expected*.
Performs a system exit on failure. Used in input files in the test suite.
:returns: a dictionary of energies computed from the MO integrals.
The key-value pairs are:
- 'NUCLEAR REPULSION ENERGY' : nuclear repulsion plus frozen core energy
- 'ONE-ELECTRON ENERGY' : SCF one-electron energy
- 'TWO-ELECTRON ENERGY' : SCF two-electron energy
- 'SCF TOTAL ENERGY' : SCF total energy
- 'MP2 CORRELATION ENERGY' : MP2 correlation energy
:param expected: reference FCIDUMP file
:param computed: computed FCIDUMP file
:param label: string labelling the test
"""
try:
from deepdiff import DeepDiff
except ImportError:
raise ImportError(
"""Python module deepdiff not found. Solve by installing it: `conda install deepdiff -c conda-forge` or `pip install deepdiff`"""
)
# Grab expected header and integrals
ref_intdump = fcidump_from_file(expected)
intdump = fcidump_from_file(computed)
# Compare headers
header_diff = DeepDiff(
ref_intdump,
intdump,
ignore_order=True,
exclude_paths={"root['enuc']", "root['hcore']", "root['eri']", "root['epsilon']"})
if header_diff:
message = ("\tComputed FCIDUMP file header does not match expected header.\n")
raise TestComparisonError(header_diff)
ref_energies = _energies_from_fcidump(ref_intdump)
energies = _energies_from_fcidump(intdump)
pass_1el = compare_values(ref_energies['ONE-ELECTRON ENERGY'], energies['ONE-ELECTRON ENERGY'], 7,
label + '. 1-electron energy')
pass_2el = compare_values(ref_energies['TWO-ELECTRON ENERGY'], energies['TWO-ELECTRON ENERGY'], 7,
label + '. 2-electron energy')
pass_scf = compare_values(ref_energies['SCF TOTAL ENERGY'], energies['SCF TOTAL ENERGY'], 10,
label + '. SCF total energy')
pass_mp2 = compare_values(ref_energies['MP2 CORRELATION ENERGY'], energies['MP2 CORRELATION ENERGY'], 10,
label + '. MP2 correlation energy')
if (pass_1el and pass_2el and pass_scf and pass_mp2):
success(label)
return True
def compare_fcidumps(expected, computed, label):
"""Function to compare two FCIDUMP files. Prints :py:func:`util.success`
when value *computed* matches value *expected*.
Performs a system exit on failure. Used in input files in the test suite.
:returns: a dictionary of energies computed from the MO integrals.
The key-value pairs are:
- 'NUCLEAR REPULSION ENERGY' : nuclear repulsion plus frozen core energy
- 'ONE-ELECTRON ENERGY' : SCF one-electron energy
- 'TWO-ELECTRON ENERGY' : SCF two-electron energy
- 'SCF TOTAL ENERGY' : SCF total energy
- 'MP2 CORRELATION ENERGY' : MP2 correlation energy
:param expected: reference FCIDUMP file
:param computed: computed FCIDUMP file
:param label: string labelling the test
"""
# Grab expected header and integrals
ref_intdump = fcidump_from_file(expected)
intdump = fcidump_from_file(computed)
# Compare headers
header_diff = DeepDiff(ref_intdump,
intdump,
ignore_order=True,
exclude_paths={
"root['enuc']", "root['hcore']", "root['eri']",
"root['epsilon']"
})
if header_diff:
message = (
"\tComputed FCIDUMP file header does not match expected header.\n")
raise TestComparisonError(header_diff)
ref_energies = _energies_from_fcidump(ref_intdump)
energies = _energies_from_fcidump(intdump)
pass_1el = compare_values(ref_energies['ONE-ELECTRON ENERGY'],
energies['ONE-ELECTRON ENERGY'], 7,
label + '. 1-electron energy')
pass_2el = compare_values(ref_energies['TWO-ELECTRON ENERGY'],
energies['TWO-ELECTRON ENERGY'], 7,
label + '. 2-electron energy')
pass_scf = compare_values(ref_energies['SCF TOTAL ENERGY'],
energies['SCF TOTAL ENERGY'], 10,
label + '. SCF total energy')
pass_mp2 = compare_values(ref_energies['MP2 CORRELATION ENERGY'],
energies['MP2 CORRELATION ENERGY'], 10,
label + '. MP2 correlation energy')
if (pass_1el and pass_2el and pass_scf and pass_mp2):
success(label)
return True