diff --git a/python/converters/plovasp/plotools.py b/python/converters/plovasp/plotools.py index de8bc58f..458af36b 100644 --- a/python/converters/plovasp/plotools.py +++ b/python/converters/plovasp/plotools.py @@ -189,9 +189,9 @@ def generate_plo(conf_pars, el_struct): print " Shell %i"%(ish + 1) loc_ham = pshells[pgroup.ishells[ish]].local_hamiltonian(el_struct) for io in xrange(loc_ham.shape[1]): - print " Site %i"%(io + 1) + print " Site %i (real | complex part)"%(io + 1) for row in loc_ham[:, io, :, :].sum(0): - print ''.join(map("{0:14.7f}".format, row)) + print ''.join(map("{0:14.7f}".format, row.real))+' |'+''.join(map("{0:14.7f}".format, row.imag)) # END DEBUG output if 'dosmesh' in conf_pars.general: print diff --git a/python/converters/plovasp/proj_shell.py b/python/converters/plovasp/proj_shell.py index e197982e..32035670 100644 --- a/python/converters/plovasp/proj_shell.py +++ b/python/converters/plovasp/proj_shell.py @@ -368,7 +368,7 @@ class ProjectorShell: assert site_diag, "site_diag = False is not implemented" assert spin_diag, "spin_diag = False is not implemented" - loc_ham = np.zeros((ns, nion, nlm, nlm), dtype=np.float64) + loc_ham = np.zeros((ns, nion, nlm, nlm), dtype=np.complex128) # self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=np.complex128) kweights = el_struct.kmesh['kweights'] @@ -381,7 +381,7 @@ class ProjectorShell: for io in xrange(nion): proj_k = self.proj_win[io, isp, ik, ...] loc_ham[isp, io, :, :] += np.dot(proj_k * (eigk - el_struct.efermi), - proj_k.conj().T).real * weight + proj_k.conj().T) * weight # if not symops is None: # occ_mats = symmetrize_matrix_set(occ_mats, symops, ions, perm_map)