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https://github.com/LCPQ/quantum_package
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qp -> qmcpack support now more than 64 MO for the det representation
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@ -258,9 +258,7 @@ def print_mo_coef(mo_coef_block, l_l_sym):
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mo_coef = ezfio.get_mo_basis_mo_coef()
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mo_coef_phase = mo_coef
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mo_coef_phase_order = mo_coef_phase
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mo_coef_transp = zip(*mo_coef_phase_order)
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mo_coef_transp = zip(*mo_coef)
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mo_coef_block = chunked(mo_coef_transp, 4)
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print_mo_coef(mo_coef_block, l_l_sym_ordered)
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@ -336,14 +334,25 @@ psi_coef = ezfio.get_determinants_psi_coef()[0]
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for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef, psi_det):
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print c
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for det in l_det_bit_alpha:
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bin_det_raw = "{0:b}".format(det)[::-1]
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bin_det = bin_det_raw + "0" * (mo_num - len(bin_det_raw))
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bin_det = ""
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for i,int_det in enumerate(l_det_bit_alpha):
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bin_det_raw = "{0:b}".format(int_det)[::-1]
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if mo_num - 64*(i+1) > 0:
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bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw))
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else:
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bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw))
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print bin_det
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for det in l_det_bit_beta:
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bin_det_raw = "{0:b}".format(det)[::-1]
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bin_det = bin_det_raw + "0" * (mo_num - len(bin_det_raw))
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bin_det = ""
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for i,int_det in enumerate(l_det_bit_beta):
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bin_det_raw = "{0:b}".format(int_det)[::-1]
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if mo_num - 64*(i+1) > 0:
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bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw))
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else:
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bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw))
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print bin_det
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print ""
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