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This commit is contained in:
Anthony Scemama 2024-04-03 11:49:55 +02:00
parent 9e29a56ed3
commit d93b529b36
1 changed files with 19 additions and 13 deletions
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32
src/ccsd/ccsd_t_space_orb_stoch.irp.f
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@ -181,8 +181,8 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
integer :: nbuckets
nbuckets = 100
double precision, allocatable :: ED(:)
double precision, allocatable :: wsum(:)
allocate(wsum(nbuckets))
converged = .False.
Ncomputed = 0_8
@ -197,7 +197,8 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
iright = Nabc
integer*8, allocatable :: bounds(:,:)
allocate (bounds(2,nbuckets))
allocate(wsum(nbuckets), ED(nbuckets), bounds(2,nbuckets))
ED(:) = 0.d0
do isample=1,nbuckets
eta = 1.d0/dble(nbuckets) * dble(isample)
ieta = binary_search(waccu,eta,Nabc)
@ -233,7 +234,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
enddo
! Deterministic part
if (imin < Nabc) then
if (imin <= Nabc) then
ieta=imin
sampled(ieta) = 0_8
a = abc(1,ieta)
@ -254,7 +255,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
! Stochastic part
call random_number(eta)
do isample=1,nbuckets
if (imin >= bounds(2,isample)) then
if (imin > bounds(2,isample)) then
cycle
endif
ieta = binary_search(waccu,(eta + dble(isample-1))/dble(nbuckets),Nabc)+1
@ -280,7 +281,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
enddo
call wall_time(t01)
if ((t01-t00 > 1.0d0).or.(imin >= Nabc)) then
if ((t01-t00 > 1.0d0).or.(imin > Nabc)) then
!$OMP TASKWAIT
call wall_time(t01)
@ -300,8 +301,11 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
do isample=1,nbuckets
if (imin >= bounds(2,isample)) then
energy_det = energy_det + sum(memo(bounds(1,isample):bounds(2,isample)))
if (imin > bounds(2,isample)) then
if (ED(isample) == 0.d0) then
ED(isample) = sum(memo(bounds(1,isample):bounds(2,isample)))
endif
energy_det = energy_det + ED(isample)
scale = scale - wsum(isample)
else
exit
@ -310,12 +314,14 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
isample = min(isample,nbuckets)
do ieta=bounds(1,isample), Nabc
w = dble(max(sampled(ieta),0_8))
tmp = w * memo(ieta) * Pabc(ieta)
ET = ET + tmp
ET2 = ET2 + tmp * memo(ieta) * Pabc(ieta)
norm = norm + w
if (sampled(ieta) < 0_8) cycle
w = dble(sampled(ieta))
tmp = w * memo(ieta) * Pabc(ieta)
ET = ET + tmp
ET2 = ET2 + tmp * memo(ieta) * Pabc(ieta)
norm = norm + w
enddo
norm = norm/scale
if (norm > 0.d0) then
energy_stoch = ET / norm
@ -327,7 +333,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
print '('' '',F20.8, '' '', ES12.4,'' '', F8.2,'' '')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc)
endif
!$OMP END MASTER
if (imin >= Nabc) exit
if (imin > Nabc) exit
enddo
!$OMP END PARALLEL