diff --git a/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py b/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py index 51a6c605..4b345d84 100755 --- a/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py +++ b/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py @@ -331,22 +331,30 @@ for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef, psi_det): print c 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)) + int_det = l_det_bit_alpha[0] + bin_det_raw = "{0:b}".format(int_det)[::-1] + bin_det += bin_det_raw + "0" * (mo_num - len(bin_det_raw)) + +# 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 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)) + int_det = l_det_bit_beta[0] + bin_det_raw = "{0:b}".format(int_det)[::-1] + bin_det += bin_det_raw + "0" * (mo_num - len(bin_det_raw)) + +# 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 ""