mirror of https://github.com/QMCPACK/qmcpack.git
19 lines
945 B
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19 lines
945 B
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Example 4: NOMSD Trial
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In this example we will show how to format trial different wavefunctions in such a way
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that qmcpack can read them.
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Rather than use the `pyscf_to_afqmc.py`, script we will break up the process to allow for
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more flexibility and show what is going on under the hood.
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The qmcpack input can be generated with the scf.py script. See the comments in scf.py for
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a breakdown of the steps involved.
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Currently QMCPACK can deal with trial wavefunctions in two forms: Non-orthogonal multi
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slater determinant trial wavefunctions (NOMSD) and particle-hole style trial wavefunctions
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(PHMSD). The NOMSD trial wavefunctions are the most general form and expect Slater
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determinants in the form of M X N matrices of molecular orbital coefficients, where N is
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the number of electrons and M is the number of orbitals, along with a list of ci
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coefficients. Importantly the Slater determinants must be non-orthogonal.
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