From 45ed1ba0fc02473b674bc05e193792479e667496 Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Tue, 9 Feb 2016 13:48:39 +0100 Subject: [PATCH] Added output of local Hamiltonian The local Hamiltonian is now output after the density matrix. This is mainly needed for debug purposes. At a later stage the output should be better formatted and controlled. --- python/converters/plovasp/plotools.py | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/python/converters/plovasp/plotools.py b/python/converters/plovasp/plotools.py index 94964aa8..fd606758 100644 --- a/python/converters/plovasp/plotools.py +++ b/python/converters/plovasp/plotools.py @@ -141,6 +141,13 @@ def generate_plo(conf_pars, el_struct): for io, ov in enumerate(ov_all[0]): print " Site %i"%(io + 1) print ov + print + print "Local Hamiltonian:" + loc_ham = pshells[pgroup.ishells[0]].local_hamiltonian(el_struct) + for io in xrange(loc_ham.shape[1]): + print " Site %i"%(io + 1) + for row in loc_ham[:, io, :, :].sum(0): + print ''.join(map("{0:12.7f}".format, row)) # END DEBUG output if 'dosmesh' in conf_pars.general: print