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Avoid divergence in (T)
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This commit is contained in:
Anthony Scemama 2024-04-17 18:06:53 +02:00
parent e35e65ea2c
commit cf479a80af
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 c = b+1, nV
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(2,Nabc) = int(b,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(2,Nabc) = int(b,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
abc(1,Nabc) = int(b,2)
abc(2,Nabc) = int(a,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
@ -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
! Sort triplets in decreasing Pabc
Pabc(:) = -dabs(Pabc(:))
Pabc(:) = -1.d0/max(0.2d0,Pabc(:))
call dsort_big(Pabc, iorder, Nabc)
! 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)
! Cumulative distribution for sampling
waccu(Nabc) = 0.d0
do i8=Nabc-1,1,-1