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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

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Anthony Scemama 2024-04-22 10:45:40 +02:00
commit 145a03ce66
1 changed files with 4 additions and 5 deletions
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src/ccsd/ccsd_t_space_orb_stoch.irp.f
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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
do b = a+1, nV do b = a+1, nV
do c = b+1, nV do c = b+1, nV
Nabc = Nabc + 1_8 Nabc = Nabc + 1_8
Pabc(Nabc) = 1.d0/(f_v(a) + f_v(b) + f_v(c)) Pabc(Nabc) = f_v(a) + f_v(b) + f_v(c)
abc(1,Nabc) = int(a,2) abc(1,Nabc) = int(a,2)
abc(2,Nabc) = int(b,2) abc(2,Nabc) = int(b,2)
abc(3,Nabc) = int(c,2) abc(3,Nabc) = int(c,2)
@ -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
abc(1,Nabc) = int(a,2) abc(1,Nabc) = int(a,2)
abc(2,Nabc) = int(b,2) abc(2,Nabc) = int(b,2)
abc(3,Nabc) = int(a,2) abc(3,Nabc) = int(a,2)
Pabc(Nabc) = 1.d0/(2.d0*f_v(a) + f_v(b)) Pabc(Nabc) = 2.d0*f_v(a) + f_v(b)
Nabc = Nabc + 1_8 Nabc = Nabc + 1_8
abc(1,Nabc) = int(b,2) abc(1,Nabc) = int(b,2)
abc(2,Nabc) = int(a,2) abc(2,Nabc) = int(a,2)
abc(3,Nabc) = int(b,2) abc(3,Nabc) = int(b,2)
Pabc(Nabc) = 1.d0/(f_v(a) + 2.d0*f_v(b)) Pabc(Nabc) = f_v(a) + 2.d0*f_v(b)
enddo enddo
enddo enddo
@ -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
enddo enddo
! Sort triplets in decreasing Pabc ! Sort triplets in decreasing Pabc
Pabc(:) = -dabs(Pabc(:)) Pabc(:) = -1.d0/max(0.2d0,Pabc(:))
call dsort_big(Pabc, iorder, Nabc) call dsort_big(Pabc, iorder, Nabc)
! Normalize ! Normalize
@ -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
call i8set_order_big(abc, iorder, Nabc) call i8set_order_big(abc, iorder, Nabc)
! Cumulative distribution for sampling ! Cumulative distribution for sampling
waccu(Nabc) = 0.d0 waccu(Nabc) = 0.d0
do i8=Nabc-1,1,-1 do i8=Nabc-1,1,-1