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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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commit
145a03ce66
@ -125,7 +125,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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do b = a+1, nV
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do c = b+1, nV
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Nabc = Nabc + 1_8
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Pabc(Nabc) = 1.d0/(f_v(a) + f_v(b) + f_v(c))
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Pabc(Nabc) = f_v(a) + f_v(b) + f_v(c)
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abc(1,Nabc) = int(a,2)
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abc(2,Nabc) = int(b,2)
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abc(3,Nabc) = int(c,2)
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@ -135,13 +135,13 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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abc(1,Nabc) = int(a,2)
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abc(2,Nabc) = int(b,2)
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abc(3,Nabc) = int(a,2)
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Pabc(Nabc) = 1.d0/(2.d0*f_v(a) + f_v(b))
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Pabc(Nabc) = 2.d0*f_v(a) + f_v(b)
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Nabc = Nabc + 1_8
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abc(1,Nabc) = int(b,2)
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abc(2,Nabc) = int(a,2)
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abc(3,Nabc) = int(b,2)
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Pabc(Nabc) = 1.d0/(f_v(a) + 2.d0*f_v(b))
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Pabc(Nabc) = f_v(a) + 2.d0*f_v(b)
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enddo
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enddo
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@ -150,7 +150,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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enddo
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! Sort triplets in decreasing Pabc
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Pabc(:) = -dabs(Pabc(:))
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Pabc(:) = -1.d0/max(0.2d0,Pabc(:))
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call dsort_big(Pabc, iorder, Nabc)
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! Normalize
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@ -165,7 +165,6 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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call i8set_order_big(abc, iorder, Nabc)
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! Cumulative distribution for sampling
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waccu(Nabc) = 0.d0
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do i8=Nabc-1,1,-1
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