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Semi-stochastic (T) OK

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This commit is contained in:
Anthony Scemama 2023-05-16 18:32:15 +02:00
parent 02dc4af9e3
commit de07f73ed9
2 changed files with 224 additions and 195 deletions
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81
src/ccsd/ccsd_t_space_orb_abc.irp.f
View File

@ -10,12 +10,6 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
double precision, intent(out) :: energy
double precision, allocatable :: W(:,:,:,:,:,:)
double precision, allocatable :: V(:,:,:,:,:,:)
double precision, allocatable :: W_abc(:,:,:), W_cab(:,:,:), W_bca(:,:,:)
double precision, allocatable :: W_bac(:,:,:), W_cba(:,:,:), W_acb(:,:,:)
double precision, allocatable :: V_abc(:,:,:), V_cab(:,:,:), V_bca(:,:,:)
double precision, allocatable :: V_bac(:,:,:), V_cba(:,:,:), V_acb(:,:,:)
double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:)
integer :: i,j,k,l,a,b,c,d
@ -105,32 +99,22 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
double precision, external :: ccsd_t_task_aba
double precision, external :: ccsd_t_task_abc
!$OMP PARALLEL &
!$OMP PRIVATE(a,b,c,e) &
!$OMP PRIVATE(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
!$OMP V_abc, V_cab, V_bca, V_bac, V_cba, V_acb ) &
!$OMP DEFAULT(SHARED)
allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), &
W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
!$OMP PARALLEL PRIVATE(a,b,c,e) DEFAULT(SHARED)
e = 0d0
!$OMP DO SCHEDULE(dynamic)
do a = 1, nV
do b = a+1, nV
do c = b+1, nV
e = e + ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,V_abc, &
V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
e = e + ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov, &
X_ooov,X_oovv,X_vovv,f_o,f_v)
enddo
e = e + ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,V_abc, &
V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
e = e + ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov, &
X_ooov,X_oovv,X_vovv,f_o,f_v)
e = e + ccsd_t_task_aba(b,a,nO,nV,t1,T_oovv,T_voov, &
X_ooov,X_oovv,X_vovv,f_o,f_v)
e = e + ccsd_t_task_aba(b,a,nO,nV,t1,T_oovv,T_voov,V_abc, &
V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
enddo
enddo
!$OMP END DO NOWAIT
@ -139,9 +123,6 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
energy = energy + e
!$OMP END CRITICAL
deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )
!$OMP END PARALLEL
energy = energy / 3.d0
@ -151,8 +132,6 @@ end
double precision function ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,&
V_abc,V_acb,V_bac,V_bca,V_cab,V_cba, &
W_abc,W_acb,W_bac,W_bca,W_cab,W_cba, &
X_ooov,X_oovv,X_vovv,f_o,f_v) result(e)
implicit none
integer, intent(in) :: nO,nV,a,b,c
@ -160,21 +139,27 @@ double precision function ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,&
double precision, intent(in) :: X_oovv(nO,nO,nV,nV)
double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV)
double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV)
double precision, intent(in) :: W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO)
double precision, intent(in) :: W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO)
double precision, intent(in) :: V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO)
double precision, intent(in) :: V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO)
double precision :: delta, delta_abc
integer :: i,j,k
delta_abc = f_v(a) + f_v(b) + f_v(c)
e = 0.d0
double precision, allocatable :: W_abc(:,:,:), W_cab(:,:,:), W_bca(:,:,:)
double precision, allocatable :: W_bac(:,:,:), W_cba(:,:,:), W_acb(:,:,:)
double precision, allocatable :: V_abc(:,:,:), V_cab(:,:,:), V_bca(:,:,:)
double precision, allocatable :: V_bac(:,:,:), V_cba(:,:,:), V_acb(:,:,:)
allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), &
W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
delta_abc = f_v(a) + f_v(b) + f_v(c)
e = 0.d0
do k = 1, nO
do j = 1, nO
do i = 1, nO
@ -193,11 +178,12 @@ double precision function ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,&
enddo
enddo
deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )
end
double precision function ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,&
V_abc,V_acb,V_bac,V_bca,V_cab,V_cba, &
W_abc,W_acb,W_bac,W_bca,W_cab,W_cba, &
X_ooov,X_oovv,X_vovv,f_o,f_v) result(e)
implicit none
integer, intent(in) :: nO,nV,a,b
@ -205,21 +191,27 @@ double precision function ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,&
double precision, intent(in) :: X_oovv(nO,nO,nV,nV)
double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV)
double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV)
double precision, intent(in) :: W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO)
double precision, intent(in) :: W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO)
double precision, intent(in) :: V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO)
double precision, intent(in) :: V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO)
double precision :: delta, delta_abc
integer :: i,j,k
delta_abc = f_v(a) + f_v(b) + f_v(a)
e = 0.d0
double precision, allocatable :: W_abc(:,:,:), W_cab(:,:,:), W_bca(:,:,:)
double precision, allocatable :: W_bac(:,:,:), W_cba(:,:,:), W_acb(:,:,:)
double precision, allocatable :: V_abc(:,:,:), V_cab(:,:,:), V_bca(:,:,:)
double precision, allocatable :: V_bac(:,:,:), V_cba(:,:,:), V_acb(:,:,:)
allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), &
W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
call form_w_abc(nO,nV,a,b,a,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
call form_v_abc(nO,nV,a,b,a,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
delta_abc = f_v(a) + f_v(b) + f_v(a)
e = 0.d0
do k = 1, nO
do j = 1, nO
do i = 1, nO
@ -233,6 +225,9 @@ double precision function ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,&
enddo
enddo
deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )
end
subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)

306
src/ccsd/ccsd_t_space_orb_stoch.irp.f
View File

@ -1,5 +1,4 @@
! Main
subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
implicit none
@ -10,12 +9,6 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
double precision, intent(out) :: energy
double precision, allocatable :: W(:,:,:,:,:,:)
double precision, allocatable :: V(:,:,:,:,:,:)
double precision, allocatable :: W_abc(:,:,:), W_cab(:,:,:), W_bca(:,:,:)
double precision, allocatable :: W_bac(:,:,:), W_cba(:,:,:), W_acb(:,:,:)
double precision, allocatable :: V_abc(:,:,:), V_cab(:,:,:), V_bca(:,:,:)
double precision, allocatable :: V_bac(:,:,:), V_cba(:,:,:), V_acb(:,:,:)
double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:)
integer :: i,j,k,l,a,b,c,d
@ -104,33 +97,32 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
double precision, external :: ccsd_t_task_aba
double precision, external :: ccsd_t_task_abc
! logical, external :: omp_test_lock
double precision, allocatable :: memo(:), Pabc(:), waccu(:)
logical , allocatable :: computed(:)
integer*8, allocatable :: sampled(:)
! integer(omp_lock_kind), allocatable :: lock(:)
integer*2 , allocatable :: abc(:,:)
integer*8 :: Nabc, i8
integer*8, allocatable :: iorder(:)
double precision :: eocc
double precision :: Pabc_norm, sum_w
double precision :: norm
integer :: kiter, isample
! Prepare table of triplets (a,b,c)
Nabc = (int(nV,8) * int(nV+1,8) * int(nV+2,8))/6_8 - nV
allocate (memo(Nabc), computed(Nabc), Pabc(Nabc), waccu(0:Nabc))
allocate (abc(4,Nabc), iorder(Nabc))
allocate (memo(Nabc), sampled(Nabc), Pabc(Nabc), waccu(Nabc))
allocate (abc(4,Nabc), iorder(Nabc)) !, lock(Nabc))
! eocc = 3.d0/dble(nO) * sum(f_o(1:nO))
memo(:) = 0.d0
computed(:) = .False.
Nabc = 0_8
do a = 1, nV
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))*(f_v(a)*f_v(b)*f_v(c))**(1.d0/2.d0))
! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(c))**2)
Pabc(Nabc) = 1.d0/(f_v(a) + f_v(b) + f_v(c))
Pabc(Nabc) = -1.d0/(f_v(a) + f_v(b) + f_v(c))
abc(1,Nabc) = a
abc(2,Nabc) = b
abc(3,Nabc) = c
@ -140,17 +132,13 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
abc(1,Nabc) = a
abc(2,Nabc) = b
abc(3,Nabc) = a
! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(a))*(f_v(a)*f_v(b)*f_v(a))**(1.d0/2.d0))
! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(a))**2)
Pabc(Nabc) = 1.d0/(2.d0*f_v(a) + f_v(b))
Pabc(Nabc) = -1.d0/(2.d0*f_v(a) + f_v(b))
Nabc = Nabc + 1_8
abc(1,Nabc) = b
abc(2,Nabc) = a
abc(3,Nabc) = b
! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(b))*(f_v(b)*f_v(a)*f_v(b))**(1.d0/2.d0))
! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(b))**2)
Pabc(Nabc) = 1.d0/(f_v(a) + 2.d0*f_v(b))
Pabc(Nabc) = -1.d0/(f_v(a) + 2.d0*f_v(b))
enddo
enddo
@ -162,13 +150,13 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
call dsort_big(Pabc, iorder, Nabc)
! Normalize
Pabc_norm = 0.d0
norm = 0.d0
do i8=Nabc,1,-1
Pabc_norm = Pabc_norm + Pabc(i8)
norm = norm + Pabc(i8)
enddo
Pabc_norm = 1.d0/Pabc_norm
do i8=Nabc,1,-1
Pabc(i8) = Pabc(i8) * Pabc_norm
norm = 1.d0/norm
do i8=1,Nabc
Pabc(i8) = Pabc(i8) * norm
enddo
call i8set_order_big(abc, iorder, Nabc)
@ -176,145 +164,191 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
! Cumulative distribution for sampling
waccu(Nabc) = 0.d0
sum_w = 0.d0
do i8=Nabc-1,1,-1
waccu(i8) = waccu(i8+1) - Pabc(i8)
waccu(i8) = waccu(i8+1) - Pabc(i8+1)
enddo
waccu(:) = waccu(:) + 1.d0
waccu(0) = 0.d0
Pabc(:) = 1.d0/Pabc(:) * (1.d0/3.d0)
logical :: converged, do_comp
double precision :: eta, variance, error, sample
double precision :: t00, t01
integer*8 :: ieta, Ncomputed
integer*8, external :: binary_search
logical :: converged
double precision :: ET, ET2, eta, variance, average, error, sample
integer*8 :: isample, ieta, Ncomputed
integer*8, external :: find_sample
integer :: nbuckets
nbuckets = 100
allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), &
W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
double precision, allocatable :: wsum(:)
allocate(wsum(nbuckets))
converged = .False.
ET = 0.d0
ET2 = 0.d0
Ncomputed = 0_8
isample = 0_8
average = 0.d0
energy = 0.d0
variance = 0.d0
double precision :: t00, t01
call wall_time(t00)
! do ieta=1,Nabc
do while (.not.converged)
call random_number(eta)
! eta = eta/dble(1000)
! do k=0,1000-1
! ieta = find_sample(eta+dble(k)/dble(1000),waccu,Nabc)
ieta = find_sample(eta,waccu,Nabc)
isample = isample+1_8
memo(:) = 0.d0
sampled(:) = -1_8
if (.not.computed(ieta)) then
integer*8 :: ileft, iright, imin
ileft = 1_8
iright = Nabc
integer*8, allocatable :: bounds(:,:)
allocate (bounds(2,nbuckets))
do isample=1,nbuckets
eta = 1.d0/dble(nbuckets) * dble(isample)
ieta = binary_search(waccu,eta,Nabc,ileft,iright)
bounds(1,isample) = ileft
bounds(2,isample) = ieta
ileft = ieta+1
wsum(isample) = sum( Pabc(bounds(1,isample):bounds(2,isample) ) )
enddo
Pabc(:) = 1.d0/Pabc(:)
call wall_time(t00)
imin = 1_8
!$OMP PARALLEL &
!$OMP PRIVATE(ieta,eta,a,b,c,kiter,isample) &
!$OMP DEFAULT(SHARED)
do kiter=1,Nabc
!$OMP MASTER
do while ((imin <= Nabc).and.(sampled(imin)>-1_8))
imin = imin+1
enddo
! Deterministic part
if (imin < Nabc) then
ieta=imin
sampled(ieta) = 0_8
a = abc(1,ieta)
b = abc(2,ieta)
c = abc(3,ieta)
if (a/=c) then
memo(ieta) = ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,V_abc, &
V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
else
memo(ieta) = ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,V_abc, &
V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
endif
computed(ieta) = .True.
Ncomputed += 1_8
call wall_time(t01)
if (t01-t00 > 1.d0) then
t00 = t01
print *, average, dsqrt(variance/dble(isample)), real(Ncomputed)/real(Nabc), real(isample)/real(Nabc)
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(a,b,c,ieta)
if (a/=c) then
memo(ieta) = ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov, &
X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
else
memo(ieta) = ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov, &
X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
endif
! print *, memo(ieta), Pabc(ieta), memo(ieta) * Pabc(ieta)
!$OMP END TASK
endif
sample = memo(ieta) * Pabc(ieta)
ET = ET + sample
ET2 = ET2 + sample*sample
average = ET/dble(isample)
variance = ET2/dble(isample) - average*average
converged = (Ncomputed >= (Nabc*90_8)/100_8) .or. (isample>=1000*Nabc)
! enddo
enddo
print *, average, dsqrt(variance/dble(isample)), real(Ncomputed)/real(Nabc), real(isample)/real(Nabc)
energy = average
! !$OMP PARALLEL &
! !$OMP PRIVATE(a,b,c,e) &
! !$OMP PRIVATE(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
! !$OMP V_abc, V_cab, V_bca, V_bac, V_cba, V_acb ) &
! !$OMP DEFAULT(SHARED)
! allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), &
! W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
! V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
! V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
! e = 0d0
! !$OMP DO SCHEDULE(dynamic)
! do a = 1, nV
! do b = a+1, nV
! do c = b+1, nV
! e = e + ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,V_abc, &
! V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
! W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
! enddo
! enddo
!
! do b = 1, nV
! if (b == a) cycle
! e = e + ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,V_abc, &
! V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
! W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
! enddo
! enddo
! !$OMP END DO NOWAIT
!
! !$OMP CRITICAL
! energy = energy + e
! !$OMP END CRITICAL
!
! deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
! V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )
!
! !$OMP END PARALLEL
! Stochastic part
call random_number(eta)
do isample=1,nbuckets
if (imin >= bounds(2,isample)) then
cycle
endif
ieta = binary_search(waccu,(eta + dble(isample-1))/dble(nbuckets),Nabc)
if (sampled(ieta) == -1_8) then
sampled(ieta) = 0_8
a = abc(1,ieta)
b = abc(2,ieta)
c = abc(3,ieta)
Ncomputed += 1_8
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(a,b,c,ieta)
if (a/=c) then
memo(ieta) = ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov, &
X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
else
memo(ieta) = ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov, &
X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
endif
!$OMP END TASK
endif
sampled(ieta) = sampled(ieta)+1_8
enddo
call wall_time(t01)
if (t01-t00 > 1.0d0) then
t00 = t01
!$OMP TASKWAIT
double precision :: ET, ET2
double precision :: energy_stoch, energy_det
double precision :: scale
double precision :: w
double precision :: tmp
energy_stoch = 0.d0
energy_det = 0.d0
norm = 0.d0
scale = 1.d0
ET = 0.d0
ET2 = 0.d0
do isample=1,nbuckets
if (imin >= bounds(2,isample)) then
energy_det = energy_det + sum(memo(bounds(1,isample):bounds(2,isample)))
scale = scale - wsum(isample)
else
exit
endif
enddo
do ieta=bounds(1,isample), Nabc
w = dble(max(sampled(ieta),0_8))
tmp = w * memo(ieta) * Pabc(ieta)
ET = ET + tmp
ET2 = ET2 + tmp * memo(ieta) * Pabc(ieta)
norm = norm + w
enddo
norm = norm/scale
if (norm > 0.d0) then
energy_stoch = ET / norm
variance = ET2 / norm - energy_stoch*energy_stoch
endif
energy = energy_det + energy_stoch
print *, real(energy), ' +/- ', real(sqrt(variance/(norm-1.d0))), isample, real(Ncomputed)/real(Nabc)
endif
!$OMP END MASTER
if (imin >= Nabc) exit
enddo
!$OMP END PARALLEL
deallocate(X_vovv,X_ooov,T_voov,T_oovv)
end
integer*8 function find_sample(v, w, n)
integer*8 function binary_search(arr, key, size)
implicit none
BEGIN_DOC
! Finds sample v in weights w
! Searches the key in array arr(1:size) between l_in and r_in, and returns its index
END_DOC
integer*8, intent(in) :: n
double precision, intent(in) :: v, w(0:n)
integer*8 :: i,l,r
integer*8 :: size, i, j, mid, l_in, r_in
double precision, dimension(size) :: arr(1:size)
double precision :: key
l=0
r=n
i = 1_8
j = size
do while(r-l > 1)
i = shiftr(r+l,1)
if(w(i) < v) then
l = i
do while (j >= i)
mid = i + (j - i) / 2
if (arr(mid) >= key) then
if (mid > 1 .and. arr(mid - 1) < key) then
binary_search = mid
return
end if
j = mid - 1
else if (arr(mid) < key) then
i = mid + 1
else
r = i
binary_search = mid + 1
return
end if
end do
i = r
do r=i+1,n
if (w(r) /= w(i)) then
exit
endif
enddo
find_sample = r-1
end function
binary_search = i
end function binary_search