mirror of https://github.com/QMCPACK/qmcpack.git
17 lines
545 B
Plaintext
17 lines
545 B
Plaintext
1. scf.py is run to compute RHF solution for Neon atom in cc-pvdz
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which dumps one- and two-electron integrals in MO basis to plain text
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FCIDUMP (not included in repo). Will also dump RHF trial wavefunction
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to wfn_rhf.dat.
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2. Use conversion script `fcidump_to_qmcpack.py` to generate
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Cholesky decomposed integrals in qmcpack format: ham_chol.h5.
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.. bash::
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fcidump_to_qmcpack.py -i FCIDUMP -o ham_chol.h5 -v > choldump.out
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Reference values (RHF):
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E1: -182.616099922
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EJ: 66.2528743434
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EXX: 54.1273649439
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Xsum: 1.98819122838
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Vsum: 1.355651285
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