def compare_fcidumps(expected: str, computed: str, label: str):
"""Comparison function for FCIDUMP files.
Compares the first six below, then computes energies from MO integrals and compares the last four.
- 'norb' : number of basis functions
- 'nelec' : number of electrons
- 'ms2' : spin polarization of the system
- 'isym' : symmetry of state (if present in FCIDUMP)
- 'orbsym' : list of symmetry labels of each orbital
- 'uhf' : whether restricted or unrestricted
- '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 against which `computed` is compared.
:param computed: Input FCIDUMP file to compare against `expected`.
:param label: string labeling the test
"""
# Grab expected header and integrals
ref_intdump = fcidump_from_file(expected)
intdump = fcidump_from_file(computed)
# Compare headers
compare_recursive(ref_intdump,
intdump,
'FCIDUMP header',
forgive=['enuc', 'hcore', 'eri', 'epsilon'])
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')
compare_integers(True, (pass_1el and pass_2el and pass_scf and pass_mp2),
label)
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
compare_recursive(ref_intdump,
intdump,
'FCIDUMP header',
forgive=['enuc', 'hcore', 'eri', 'epsilon'])
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')
compare_integers(True, (pass_1el and pass_2el and pass_scf and pass_mp2),
label)
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
compare_recursive(
ref_intdump,
intdump,
'FCIDUMP header',
forgive=['enuc', 'hcore', 'eri', 'epsilon'])
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')
compare_integers(True, (pass_1el and pass_2el and pass_scf and pass_mp2), label)