mirror of https://github.com/QMCPACK/qmcpack.git
45 lines
1.3 KiB
Markdown
45 lines
1.3 KiB
Markdown
# AFQMCTOOLS
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A collection of python tools to aid in the running and analysis of the AFQMC simulations
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in QMCPACK.
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The afqmctools library contains useful functions to help with generating the input for
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afqmc simulations. Currently most of these routines depend on pyscf, but adaptations for
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other software packages should be straightforward.
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In addition to the library there are two useful scripts to automate the generation of
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simulation input:
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1. afqmctools/bin/pyscf_to_afqmc.py which will generate the necessary AFQMC QMCPACK
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input from a pyscf scf calculation.
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2. afqmctools/bin/fcidump_to_afqmc.py which will generate an AFQMC QMCPACK Hamiltonian
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from a plain text FCIDUMP. The integrals are assumed to be real and 8-fold symmetric.
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See the examples in qmcpack/examples/afqmc for more details on using these scripts or pass
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-h/--help to the scripts themselves.
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You will have to add afqmctools to your PYTHONPATH.
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# Requirements
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The tools work with the following:
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* python >= 2.7 or python > 3.6
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* pyscf >= 1.6.0
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* scipy >= 0.18.1
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* numpy >= 1.11.2
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* h5py >= 2.6.0 with parallel hdf5 support for k-point symmetric integral generation
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(optional).
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* mpi4py >= 2.0.0
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# Tests
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To run the unit tests do
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```
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python -m unittest discover -v
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```
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in the top level of the afqmctools directory. The tests should take less than three
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minutes.
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