OpenFermion issue #451 #42
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* Efficient integral transformation function * Fixed n_orbitals
Conflicts: openfermionpyscf/_run_pyscf.py
babbush
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Feb 7, 2019
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👍 Excellent contribution Qiming. Thanks for the help!
| no, nv = t2.shape[1:3] | ||
| nmo = no + nv | ||
| self._ccsd_single_amps = numpy.zeros((nmo, nmo, nmo, nmo)) | ||
| self._ccsd_single_amps[no:,:no,no:,:no] = t2.transpose(2,0,3,1) |
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I think there is a small typo; the following
self._ccsd_single_amps = numpy.zeros((nmo, nmo, nmo, nmo))
self._ccsd_single_amps[no:,:no,no:,:no] = t2.transpose(2,0,3,1)
should be
self._ccsd_double_amps = numpy.zeros((nmo, nmo, nmo, nmo))
self._ccsd_double_amps[no:,:no,no:,:no] = t2.transpose(2,0,3,1)
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Oh man. @sunqm would you mind editing this in another small PR?
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* Update psycf interface * Efficient integral transformation function * Fixed n_orbitals * Extending MolecularData to hold pyscf objects * Bugfix for index convention of eri and 2-pdm * Renamed _molecular_data module and MolecularData class * Removing the DEBUG flag * Updated installation requirements and tests * Updated Author lists * More sanity checks in pyscf_molecular_data * Fix error in PySCFMolecularData.__init__ * Temporarily removed dependence to pyscf in requirements.txt * Name convention of test files. * Updated Author list * A pyscf-1.4.3 compatibility issue * Added travis (for issue #28) * Fix import error (issue #40) * Fix ccsd amps for OpenFermion issue #451 * typo in PR #42 * scale ccsd t2 amplitudes by 0.5 (issue #43) * Update ccsd amps tests
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Fix ccsd amplitudes.