qmcpack

History

Paul Kent 6d052c0d26 Require Python3		2020-01-08 12:52:22 -05:00
..
README	Add molecular example/test for real code path.	2019-03-27 11:05:54 -07:00
scf.out	Require Python3	2020-01-08 12:52:22 -05:00
scf.py	Require Python3	2020-01-08 12:52:22 -05:00

README

1. scf.py is run to compute RHF solution for Neon atom in cc-pvdz
which dumps one- and two-electron integrals in MO basis to plain text
FCIDUMP (not included in repo). Will also dump RHF trial wavefunction
to wfn_rhf.dat.
2. Use conversion script `fcidump_to_qmcpack.py` to generate
Cholesky decomposed integrals in qmcpack format: ham_chol.h5.

.. bash::
    fcidump_to_qmcpack.py -i FCIDUMP -o ham_chol.h5 -v > choldump.out

Reference values (RHF):
E1: -182.616099922
EJ: 66.2528743434
EXX: 54.1273649439
Xsum: 1.98819122838
Vsum: 1.355651285