mirror of https://github.com/QMCPACK/qmcpack.git
19 lines
804 B
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19 lines
804 B
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Example 2: Frozen Core
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In this example we show how to perform a frozen core calculation, which only affects the
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integral generation step. We will use the the previous Neon example and freeze 2 core
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electrons. The following only currently works for RHF/ROHF trial wavefunctions.
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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 -c 8,22
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Again, run gen_input.py to generate the input file `afqmc.xml`.
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Comparing the above to the previous example we see that we have added the `-c` or `--cas`
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option followed by a comma separated list of the form N,M defining a (N,M) CAS space
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containing 8 electrons in 22 spatial orbitals (freezing the lowest MO).
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The rest of the qmcpack process follows as before.
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