diff --git a/python/converters/vasp/python/plotools.py b/python/converters/vasp/python/plotools.py index 2a273764..4289d4cc 100644 --- a/python/converters/vasp/python/plotools.py +++ b/python/converters/vasp/python/plotools.py @@ -459,8 +459,10 @@ def plo_output(conf_pars, el_struct, pshells, pgroups): head_dict['nb_max'] = pgroup.nb_max head_shells = [] - for shell in pgroup.shells: + for ish in pgroup.ishells: + shell = pgroup.shells[ish] sh_dict = {} + sh_dict['shell_index'] = ish sh_dict['lorb'] = shell.lorb sh_dict['ndim'] = shell.ndim # Convert ion indices from the internal representation (starting from 0) @@ -477,8 +479,42 @@ def plo_output(conf_pars, el_struct, pshells, pgroups): with open(plo_fname, 'wt') as f: f.write(header + "\n") + f.write("#END OF HEADER\n") - +# Eigenvalues within the window + f.write("# Eigenvalues within the energy window: %s, %s\n"%(pgroup.emin, pgroup.emax)) + nk, nband, ns_band = el_struct.eigvals.shape + for isp in xrange(ns_band): + f.write("# is = %i\n"%(isp + 1)) + for ik in xrange(nk): + ib1, ib2 = pgroup.ib_win[ik, isp, 0], pgroup.ib_win[ik, isp, 1] + f.write(" %i %i\n"%(ib1, ib2)) + for ib in xrange(ib1, ib2 + 1): + f.write("%15.7f\n"%(el_struct.eigvals[ik, ib, isp])) + +# Projected shells + f.write("# Projected shells\n") + f.write("# Shells: %s\n"%(pgroup.ishells)) + for ish in pgroup.ishells: + shell = pgroup.shells[ish] + f.write("# Shell %i\n"%(ish)) + + nion, ns, nk, nlm, nb = shell.proj_win.shape + for isp in xrange(ns): + f.write("# is = %i\n"%(isp + 1)) + for ik in xrange(nk): + f.write("# ik = %i\n"%(ik + 1)) + for ion in xrange(nion): + for ilm in xrange(nlm): + ib1, ib2 = pgroup.ib_win[ik, isp, 0], pgroup.ib_win[ik, isp, 1] + ib1_win = ib1 - shell.nb_min + ib2_win = ib2 - shell.nb_min + for ib in xrange(ib1_win, ib2_win + 1): + p = shell.proj_win[ion, isp, ik, ilm, ib] + f.write("{0:16.10f}{1:16.10f}\n".format(p.real, p.imag)) + f.write("\n") + + ################################################################################ # # output_as_text