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https://github.com/LCPQ/quantum_package
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Added -q to qp_set_frozen_core
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@ -36,7 +36,7 @@ program fci_zmq
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print*,'Beginning the selection ...'
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print*,'Beginning the selection ...'
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E_CI_before = CI_energy
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E_CI_before = CI_energy
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do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_st))) > pt2_max) )
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n_det_before = N_det
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n_det_before = N_det
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call ZMQ_selection(max(1024-N_det, N_det), pt2)
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call ZMQ_selection(max(1024-N_det, N_det), pt2)
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@ -19,9 +19,13 @@ for charge in ezfio.nuclei_nucl_charge:
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mo_tot_num = ezfio.mo_basis_mo_tot_num
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mo_tot_num = ezfio.mo_basis_mo_tot_num
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if len(sys.argv)>2:
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if sys.argv[2] == '-q':
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print nb
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sys.exit(0)
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if nb == 0:
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if nb == 0:
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os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(mo_tot_num, sys.argv[1]) )
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os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(mo_tot_num, sys.argv[1]) )
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else:
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else:
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os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s"""%(nb, nb+1, mo_tot_num, sys.argv[1]) )
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os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s"""%(nb, nb+1, mo_tot_num, sys.argv[1]) )
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