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Implementing stochastic (T)

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This commit is contained in:
Anthony Scemama 2023-05-16 01:40:40 +02:00
parent adbc61a218
commit e3c0df574e
3 changed files with 428 additions and 49 deletions
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4
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -169,7 +169,9 @@ subroutine run_ccsd_space_orb
! New
print*,'Computing (T) correction...'
call wall_time(ta)
call ccsd_par_t_space_v3(nO,nV,t1,t2,cc_space_f_o,cc_space_f_v &
! call ccsd_par_t_space_v3(nO,nV,t1,t2,cc_space_f_o,cc_space_f_v &
! ,cc_space_v_vvvo,cc_space_v_vvoo,cc_space_v_vooo,e_t)
call ccsd_par_t_space_stoch(nO,nV,t1,t2,cc_space_f_o,cc_space_f_v &
,cc_space_v_vvvo,cc_space_v_vvoo,cc_space_v_vooo,e_t)
call wall_time(tb)
print*,'Time: ',tb-ta, ' s'

147
src/ccsd/ccsd_t_space_orb_abc.irp.f
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@ -19,14 +19,13 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
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
double precision :: e,ta,tb, delta, delta_abc, x1, x2, x3
double precision :: e,ta,tb
call set_multiple_levels_omp(.False.)
allocate(X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV), X_oovv(nO,nO,nV,nV))
allocate(T_voov(nV,nO,nO,nV),T_oovv(nO,nO,nV,nV))
call set_multiple_levels_omp(.False.)
! Temporary arrays
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,T_voov,T_oovv,X_vovv,X_ooov,X_oovv, &
!$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) &
@ -103,12 +102,13 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
!$OMP END PARALLEL
energy = 0d0
double precision, external :: ccsd_t_task_aba
double precision, external :: ccsd_t_task_abc
!$OMP PARALLEL &
!$OMP PRIVATE(a,b,c,x1) &
!$OMP PRIVATE(a,b,c,e) &
!$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 PRIVATE(i,j,k,e,delta,delta_abc) &
!$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), &
@ -119,46 +119,18 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
do a = 1, nV
do b = a+1, nV
do c = b+1, nV
delta_abc = f_v(a) + f_v(b) + f_v(c)
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)
do k = 1, nO
do j = 1, nO
do i = 1, nO
delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
e = e + delta * ( &
(4d0 * (W_abc(i,j,k) - W_cba(i,j,k)) + &
W_bca(i,j,k) - W_bac(i,j,k) + &
W_cab(i,j,k) - W_acb(i,j,k) ) * (V_abc(i,j,k) - V_cba(i,j,k)) + &
(4d0 * (W_acb(i,j,k) - W_bca(i,j,k)) + &
W_cba(i,j,k) - W_cab(i,j,k) + &
W_bac(i,j,k) - W_abc(i,j,k) ) * (V_acb(i,j,k) - V_bca(i,j,k)) + &
(4d0 * (W_bac(i,j,k) - W_cab(i,j,k)) + &
W_acb(i,j,k) - W_abc(i,j,k) + &
W_cba(i,j,k) - W_bca(i,j,k) ) * (V_bac(i,j,k) - V_cab(i,j,k)) )
enddo
enddo
enddo
enddo
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
c = a
do b = 1, nV
if (b == c) cycle
delta_abc = f_v(a) + f_v(b) + f_v(c)
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)
do k = 1, nO
do j = 1, nO
do i = 1, nO
delta = 1.0d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
e = e + delta * ( &
(4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k)) * (V_abc(i,j,k) - V_cba(i,j,k)) + &
(4d0 * W_acb(i,j,k) + W_cba(i,j,k) + W_bac(i,j,k)) * (V_acb(i,j,k) - V_bca(i,j,k)) + &
(4d0 * W_bac(i,j,k) + W_acb(i,j,k) + W_cba(i,j,k)) * (V_bac(i,j,k) - V_cab(i,j,k)) )
enddo
enddo
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(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
@ -178,6 +150,91 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
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
double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
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
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)
do k = 1, nO
do j = 1, nO
do i = 1, nO
delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
e = e + delta * ( &
(4d0 * (W_abc(i,j,k) - W_cba(i,j,k)) + &
W_bca(i,j,k) - W_bac(i,j,k) + &
W_cab(i,j,k) - W_acb(i,j,k) ) * (V_abc(i,j,k) - V_cba(i,j,k)) +&
(4d0 * (W_acb(i,j,k) - W_bca(i,j,k)) + &
W_cba(i,j,k) - W_cab(i,j,k) + &
W_bac(i,j,k) - W_abc(i,j,k) ) * (V_acb(i,j,k) - V_bca(i,j,k)) +&
(4d0 * (W_bac(i,j,k) - W_cab(i,j,k)) + &
W_acb(i,j,k) - W_abc(i,j,k) + &
W_cba(i,j,k) - W_bca(i,j,k) ) * (V_bac(i,j,k) - V_cab(i,j,k)) )
enddo
enddo
enddo
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
double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
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
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)
do k = 1, nO
do j = 1, nO
do i = 1, nO
delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
e = e + delta * ( &
(4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k)) * (V_abc(i,j,k) - V_cba(i,j,k)) + &
(4d0 * W_acb(i,j,k) + W_cba(i,j,k) + W_bac(i,j,k)) * (V_acb(i,j,k) - V_bca(i,j,k)) + &
(4d0 * W_bac(i,j,k) + W_acb(i,j,k) + W_cba(i,j,k)) * (V_bac(i,j,k) - V_cab(i,j,k)) )
enddo
enddo
enddo
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)
implicit none

320
src/ccsd/ccsd_t_space_orb_stoch.irp.f Normal file
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@ -0,0 +1,320 @@
! Main
subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
double precision, intent(in) :: t2(nO,nO,nV,nV)
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
double precision :: e,ta,tb
call set_multiple_levels_omp(.False.)
allocate(X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV), X_oovv(nO,nO,nV,nV))
allocate(T_voov(nV,nO,nO,nV),T_oovv(nO,nO,nV,nV))
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,T_voov,T_oovv,X_vovv,X_ooov,X_oovv, &
!$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) &
!$OMP PRIVATE(a,b,c,d,i,j,k,l) &
!$OMP DEFAULT(NONE)
!v_vvvo(b,a,d,i) * t2(k,j,c,d) &
!X_vovv(d,i,b,a,i) * T_voov(d,j,c,k)
!$OMP DO
do a = 1, nV
do b = 1, nV
do i = 1, nO
do d = 1, nV
X_vovv(d,i,b,a) = v_vvvo(b,a,d,i)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO
do c = 1, nV
do j = 1, nO
do k = 1, nO
do d = 1, nV
T_voov(d,k,j,c) = t2(k,j,c,d)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!v_vooo(c,j,k,l) * t2(i,l,a,b) &
!X_ooov(l,j,k,c) * T_oovv(l,i,a,b) &
!$OMP DO
do c = 1, nV
do k = 1, nO
do j = 1, nO
do l = 1, nO
X_ooov(l,j,k,c) = v_vooo(c,j,k,l)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO
do b = 1, nV
do a = 1, nV
do i = 1, nO
do l = 1, nO
T_oovv(l,i,a,b) = t2(i,l,a,b)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!X_oovv(j,k,b,c) * T1_vo(a,i) &
!$OMP DO
do c = 1, nV
do b = 1, nV
do k = 1, nO
do j = 1, nO
X_oovv(j,k,b,c) = v_vvoo(b,c,j,k)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP END PARALLEL
double precision, external :: ccsd_t_task_aba
double precision, external :: ccsd_t_task_abc
double precision, allocatable :: memo(:), Pabc(:), waccu(:)
logical , allocatable :: computed(:)
integer*2 , allocatable :: abc(:,:)
integer*8 :: Nabc, i8
integer*8, allocatable :: iorder(:)
double precision :: eocc
double precision :: Pabc_norm, sum_w
! 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))
! 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))
abc(1,Nabc) = a
abc(2,Nabc) = b
abc(3,Nabc) = c
enddo
Nabc = Nabc + 1_8
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))
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))
enddo
enddo
do i8=1,Nabc
iorder(i8) = i8
enddo
! Sort triplets in decreasing Pabc
call dsort_big(Pabc, iorder, Nabc)
! Normalize
Pabc_norm = 0.d0
do i8=Nabc,1,-1
Pabc_norm = Pabc_norm + Pabc(i8)
enddo
Pabc_norm = 1.d0/Pabc_norm
do i8=Nabc,1,-1
Pabc(i8) = Pabc(i8) * Pabc_norm
enddo
call i8set_order_big(abc, iorder, Nabc)
! 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)
enddo
waccu(:) = waccu(:) + 1.d0
waccu(0) = 0.d0
Pabc(:) = 1.d0/Pabc(:) * (1.d0/3.d0)
logical :: converged
double precision :: ET, ET2, eta, variance, average, error, sample
integer*8 :: isample, ieta, Ncomputed
integer*8, external :: find_sample
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) )
converged = .False.
ET = 0.d0
ET2 = 0.d0
Ncomputed = 0_8
isample = 0_8
average = 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
if (.not.computed(ieta)) then
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)
endif
! print *, memo(ieta), Pabc(ieta), memo(ieta) * Pabc(ieta)
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
deallocate(X_vovv,X_ooov,T_voov,T_oovv)
end
integer*8 function find_sample(v, w, n)
implicit none
BEGIN_DOC
! Finds sample v in weights w
END_DOC
integer*8, intent(in) :: n
double precision, intent(in) :: v, w(0:n)
integer*8 :: i,l,r
l=0
r=n
do while(r-l > 1)
i = shiftr(r+l,1)
if(w(i) < v) then
l = i
else
r = i
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