diff --git a/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py b/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py index a4a15745..9349b9e2 100755 --- a/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py +++ b/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py @@ -258,9 +258,7 @@ def print_mo_coef(mo_coef_block, l_l_sym): mo_coef = ezfio.get_mo_basis_mo_coef() -mo_coef_phase = mo_coef -mo_coef_phase_order = mo_coef_phase -mo_coef_transp = zip(*mo_coef_phase_order) +mo_coef_transp = zip(*mo_coef) mo_coef_block = chunked(mo_coef_transp, 4) print_mo_coef(mo_coef_block, l_l_sym_ordered) @@ -336,14 +334,25 @@ psi_coef = ezfio.get_determinants_psi_coef()[0] for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef, psi_det): print c - for det in l_det_bit_alpha: - bin_det_raw = "{0:b}".format(det)[::-1] - bin_det = bin_det_raw + "0" * (mo_num - len(bin_det_raw)) + + bin_det = "" + for i,int_det in enumerate(l_det_bit_alpha): + bin_det_raw = "{0:b}".format(int_det)[::-1] + if mo_num - 64*(i+1) > 0: + bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw)) + else: + bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw)) + print bin_det - for det in l_det_bit_beta: - bin_det_raw = "{0:b}".format(det)[::-1] - bin_det = bin_det_raw + "0" * (mo_num - len(bin_det_raw)) + bin_det = "" + for i,int_det in enumerate(l_det_bit_beta): + bin_det_raw = "{0:b}".format(int_det)[::-1] + if mo_num - 64*(i+1) > 0: + bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw)) + else: + bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw)) + print bin_det print ""