Energy optimization

We will energy-optimize a 3-body Jastrow. First, variance optimize:

method { optimize } 
include qw.sys
trialfunc { slater-jastrow
wf1 { include qw.slater } 
wf2 { include qw.jast3 } 
}

The LINEAR method cannot optimize the shape of the Jastrow factor, so perform the following command:

sed s/OPTIMIZEBASIS//g qw.opt.wfout > fixed_basis.wf

Now use the LINEAR method to optimize the energy:

method { LINEAR vmc_nstep 10000 } 
include qw.sys
trialfunc { include fixed_basis.wf }