diff --git a/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py b/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py index 9349b9e2..51a6c605 100755 --- a/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py +++ b/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py @@ -17,7 +17,7 @@ ezfio.set_file(ezfio_path) do_pseudo = ezfio.get_pseudo_do_pseudo() if do_pseudo: print "do_pseudo True" - zcore = ezfio.get_pseudo_nucl_charge_remove() + print "The charge of nucl will be decreasced for taking into acount the pseudo potentiel" else: print "do_pseudo False" @@ -68,11 +68,7 @@ print "nucl_num", len(l_label) print "Atomic coord in Bohr" for i, t in enumerate(zip(l_label, l_charge, l_coord_str)): - try: - l = (t[0], t[1] + zcore[i], t[2]) - except NameError: - l = t - print list_to_string(l) + print list_to_string(t) # # Call externet process to get the sysmetry @@ -305,8 +301,8 @@ if do_pseudo: if l_dump: l_str.append(l_dump) - str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE {2} AND LMAX {3} ARE" - print str_.format(a, i + 1, int(zcore[i]), int(len(l_str) - 1)) + str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE -1 AND LMAX {2} ARE" + print str_.format(a, i + 1, int(len(l_str) - 1)) for i, l in enumerate(l_str): str_ = "FOR L= {0} COEFF N ZETA" @@ -314,8 +310,7 @@ if do_pseudo: for ii, ll in enumerate(l): print " ", ii + 1, ll - str_ = "THE ECP RUN REMOVES {0} CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS." - print str_.format(sum(zcore)) + str_ = "THE ECP RUN REMOVES -1 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS." print "END_PSEUDO" # _