mirror of https://github.com/QMCPACK/qmcpack.git
17 lines
792 B
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17 lines
792 B
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Example 3: UHF Trial
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In this example we show how to use a unrestricted Hartree--Fock (UHF) style wavefunction
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to find the ph-AFQMC (triplet) ground state energy of the carbon atom (cc-pvtz). Again we
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first run the scf (scf.py) calculation followed by the integral generation script:
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.. code-block:: bash
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mpirun -n 1 /path/to/qmcpack/utils/afqmctools/bin/pyscf_to_afqmc.py -i scf.chk -o afqmc.h5 -t 1e-5 -v -a
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Note the new flag `-a`/`--ao` which tells the script to transform the integrals to an
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orthogonalised atomic orbital basis, rather that the more typical MO basis. This is
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necessary as qmcpack does not support spin dependent two electron integrals.
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Running qmcpack as before should yield a mixed estimate for the energy of roughly: -37.78471 +/- 0.00014.
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