mirror of https://github.com/QMCPACK/qmcpack.git
45 lines
1.6 KiB
ReStructuredText
45 lines
1.6 KiB
ReStructuredText
.. _examples:
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Examples
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========
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**WARNING: THESE EXAMPLES ARE NOT CONVERGED! YOU MUST CONVERGE
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PARAMETERS (SIMULATION CELL SIZE, JASTROW PARAMETER NUMBER/CUTOFF, TWIST
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NUMBER, DMC TIME STEP, DFT PLANE WAVE CUTOFF, DFT K-POINT MESH, ETC.)
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FOR REAL CALCUATIONS!**
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The following examples should run in serial on a modern workstation in a few hours.
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Using QMCPACK directly
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----------------------
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In ``examples/molecules`` are the following examples.
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Each directory also contains a ``README`` file with more details.
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========= =====================================
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Directory Description
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``H20`` H2O molecule from GAMESS orbitals
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``He`` Helium atom with simple wavefunctions
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========= =====================================
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Using Nexus
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-----------
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For more information about Nexus, see the User Guide in ``nexus/documentation``.
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For Python to find the Nexus library, the PYTHONPATH environment variable should be set to ``<QMCPACK source>/nexus/library``.
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For these examples to work properly, the executables for QE and QMCPACK either
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need to be on the path, or the paths in the script should be adjusted.
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These examples can be found under the ``nexus/examples/qmcpack`` directory.
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================ ==========================================
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Directory Description
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``diamond`` Bulk diamond with VMC
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``graphene`` Graphene sheet with DMC
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``c20`` C20 cage molecule
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``oxygen_dimer`` Binding curve for O\ :math:`_2` molecule
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``H2O`` H\ :math:`_2`\ O molecule with QE orbitals
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``LiH`` LiH crystal with QE orbitals
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================ ==========================================
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