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Abs in CCSD
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2
Makefile
2
Makefile
@ -2,4 +2,4 @@ default: build.ninja
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bash -c "source quantum_package.rc ; ninja"
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bash -c "source quantum_package.rc ; ninja"
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build.ninja:
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build.ninja:
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@bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "The QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo '' ; ./configure --help' | more
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@bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo '' ; ./configure --help' | more
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@ -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 b = a+1, nV
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do c = b+1, nV
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do c = b+1, nV
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Nabc = Nabc + 1_8
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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) = 1.d0/(f_v(a) + f_v(b) + f_v(c))
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abc(1,Nabc) = int(a,2)
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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(2,Nabc) = int(b,2)
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abc(3,Nabc) = int(c,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(1,Nabc) = int(a,2)
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abc(2,Nabc) = int(b,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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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) = 1.d0/(2.d0*f_v(a) + f_v(b))
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Nabc = Nabc + 1_8
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Nabc = Nabc + 1_8
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abc(1,Nabc) = int(b,2)
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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(2,Nabc) = int(a,2)
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abc(3,Nabc) = int(b,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) = 1.d0/(f_v(a) + 2.d0*f_v(b))
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enddo
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enddo
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enddo
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enddo
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@ -150,6 +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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enddo
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! Sort triplets in decreasing Pabc
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! Sort triplets in decreasing Pabc
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Pabc(:) = -dabs(Pabc(:))
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call dsort_big(Pabc, iorder, Nabc)
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call dsort_big(Pabc, iorder, Nabc)
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! Normalize
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! Normalize
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