OpenFermion-PySCF

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Problem with active space feature in "generate_molecular_hamiltonian"

4

I am trying to get frozen cores working with an OpenFermion-PySCF workflow, and am having issues. As an example, here I am freezing two electrons (i.e., one core orbital, i.e....

hrgrimsl

``` ========================================================================================== FAILURES ========================================================================================== ______________________________________________________________________________ test_load_molecular_hamiltonian _______________________________________________________________________________ src = '37316d06-b95c-4ffb-91d3-5beaeb5c9326.hdf5', dst = '/usr/local/lib/python3.9/site-packages/openfermion/testing/data/H1-Li1_sto-3g_singlet.hdf5' copy_function = def move(src, dst, copy_function=copy2): """Recursively move a file or directory to another location. This is...

yurivict

The example ```generate_diatomic.py``` fails: ``` $ python3.9 generate_diatomic.py Hartree-Fock energy for H2_sto-3g_singlet_0.7414 (2 electrons) is -1.1166843870853405. MP2 energy for H2_sto-3g_singlet_0.7414 (2 electrons) is -1.1298551535553094. CISD energy for H2_sto-3g_singlet_0.7414 (2 electrons)...

yurivict

I run the _run_pyscf_ from openfermionpyscf for an molecular object, loaded from hdf5 molecular file with _MolecularData_. Then I got the error: 'PyscfMolecularData' object has no attribute 'general_calculations'. **package versions:**...

KurariJ

Optional disable file saving when `run_pyscf`

1

Can we add an option to not save data in `run_pyscf`? Saving data is prohibited in my cluster (error message attached) and is not necessary I guess? ``` File "/usr/local/lib/python3.6/dist-packages/openfermionpyscf/_run_pyscf.py",...

we-taper

RDMs returned from pyscf are spin summed. Use https://sunqm.github.io/pyscf/_modules/pyscf/fci/direct_spin1.html#FCISolver.make_rdm12s to return non-spin summed versions. Recombine spin-separated RDMs like run_psi4 to get spin-orbital rdms before returning to OpenFermion.

ncrubin

`pyscf.gto.mole.Mole.build` method has `parse_arg` option, which specifies whether pyscf should parse command line arguments or not: https://sunqm.github.io/pyscf/gto.html#pyscf.gto.mole.Mole.build The default value of the option is `True` and it sometimes results in...

kwkbtr

Example notebook raises warnings

1

I get a bunch of warnings like ``` Warn: Ipython shell catchs sys.args ``` It would be nice to suppress these.

kevinsung

run_pyscf does not work on PyscfMolecularData

2

Input: ``` from openfermionpyscf import PyscfMolecularData, run_pyscf geometry = [('Li', (0., 0., 0.)), ('H', (0., 0., 1.4))] basis = 'sto-3g' multiplicity = 1 charge = 0 molecule = run_pyscf( PyscfMolecularData(geometry,...

kevinsung

Now that @Strilanc has setup travis for us we should work on adding more tests! @sunqm @jarrodmcc

babbush