qmcpack

History

bvdg 6a1f8d7ef4 updated reference, added readme for test		2019-01-08 16:51:15 -08:00
..
H4.s000.scalar.dat	added correct reference	2019-01-08 02:11:43 -08:00
H4_cjs_ref.in.xml	added correct reference	2019-01-08 02:11:43 -08:00
H4_cjs_ref.ptcl.xml	added correct reference	2019-01-08 02:11:43 -08:00
H4_cjs_ref.wfs.xml	added correct reference	2019-01-08 02:11:43 -08:00
README	updated reference, added readme for test	2019-01-08 16:51:15 -08:00
qmcpack.out	added correct reference	2019-01-08 02:11:43 -08:00

README

============
Test details
============

This is a short VMC run for a strongly correlated H4 geometry using
a pre-optimized Counting Jastrow.

Reference runs were performed using 100x as many total samples as the test.

-------------------------------
References files for VMC energy
-------------------------------

# reference input files
H4_cjs_ref.in.xml
H4_cjs_ref.ptcl.xml
H4_cjs_ref.wfs.xml

# command run
check_scalars.py --ns 1 -p H4 -s '0' --le '-2.0438 0.001'