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Code Issues Releases Wiki Activity

It seem the Second 64 is always 0 in psi_det

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Thomas Applencourt 2016-02-26 17:07:36 +01:00
parent fa2499bc4e
commit 3f38c8a81c
1 changed files with 20 additions and 12 deletions
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32
plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py
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@ -331,22 +331,30 @@ for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef, psi_det):
print c print c
bin_det = "" bin_det = ""
for i,int_det in enumerate(l_det_bit_alpha): int_det = l_det_bit_alpha[0]
bin_det_raw = "{0:b}".format(int_det)[::-1] bin_det_raw = "{0:b}".format(int_det)[::-1]
if mo_num - 64*(i+1) > 0: bin_det += bin_det_raw + "0" * (mo_num - len(bin_det_raw))
bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw))
else: # for i,int_det in enumerate(l_det_bit_alpha):
bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw)) # 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 bin_det
bin_det = "" bin_det = ""
for i,int_det in enumerate(l_det_bit_beta): int_det = l_det_bit_beta[0]
bin_det_raw = "{0:b}".format(int_det)[::-1] bin_det_raw = "{0:b}".format(int_det)[::-1]
if mo_num - 64*(i+1) > 0: bin_det += bin_det_raw + "0" * (mo_num - len(bin_det_raw))
bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw))
else: # for i,int_det in enumerate(l_det_bit_beta):
bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw)) # 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 bin_det
print "" print ""