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https://gitlab.com/scemama/qp_plugins_scemama.git
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381 lines
8.9 KiB
FortranFixed
381 lines
8.9 KiB
FortranFixed
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! Main
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subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
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implicit none
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integer, intent(in) :: nO,nV
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double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
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double precision, intent(in) :: t2(nO,nO,nV,nV)
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double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
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double precision, intent(inout) :: energy
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double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
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double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:)
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integer :: i,j,k,l,a,b,c,d
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double precision :: e,ta,tb,eccsd
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eccsd = energy
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call set_multiple_levels_omp(.False.)
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allocate(X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV), X_oovv(nO,nO,nV,nV))
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allocate(T_voov(nV,nO,nO,nV),T_oovv(nO,nO,nV,nV))
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!$OMP PARALLEL &
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!$OMP SHARED(nO,nV,T_voov,T_oovv,X_vovv,X_ooov,X_oovv, &
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!$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) &
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!$OMP PRIVATE(a,b,c,d,i,j,k,l) &
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!$OMP DEFAULT(NONE)
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!v_vvvo(b,a,d,i) * t2(k,j,c,d) &
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!X_vovv(d,i,b,a,i) * T_voov(d,j,c,k)
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!$OMP DO
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do a = 1, nV
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do b = 1, nV
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do i = 1, nO
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do d = 1, nV
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X_vovv(d,i,b,a) = v_vvvo(b,a,d,i)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO nowait
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!$OMP DO
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do c = 1, nV
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do j = 1, nO
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do k = 1, nO
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do d = 1, nV
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T_voov(d,k,j,c) = t2(k,j,c,d)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO nowait
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!v_vooo(c,j,k,l) * t2(i,l,a,b) &
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!X_ooov(l,j,k,c) * T_oovv(l,i,a,b) &
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!$OMP DO
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do c = 1, nV
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do k = 1, nO
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do j = 1, nO
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do l = 1, nO
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X_ooov(l,j,k,c) = v_vooo(c,j,k,l)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO nowait
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!$OMP DO
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do b = 1, nV
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do a = 1, nV
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do i = 1, nO
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do l = 1, nO
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T_oovv(l,i,a,b) = t2(i,l,a,b)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO nowait
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!X_oovv(j,k,b,c) * T1_vo(a,i) &
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!$OMP DO
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do c = 1, nV
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do b = 1, nV
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do k = 1, nO
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do j = 1, nO
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X_oovv(j,k,b,c) = v_vvoo(b,c,j,k)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO nowait
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!$OMP BARRIER
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!$OMP END PARALLEL
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double precision, external :: ccsd_t_task_aba
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double precision, external :: ccsd_t_task_abc
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! logical, external :: omp_test_lock
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double precision, allocatable :: memo(:), Pabc(:), waccu(:)
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integer*8, allocatable :: sampled(:)
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! integer(omp_lock_kind), allocatable :: lock(:)
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integer*2 , allocatable :: abc(:,:)
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integer*8 :: Nabc, i8,kiter
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integer*8, allocatable :: iorder(:)
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double precision :: eocc
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double precision :: norm
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integer :: isample
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! Prepare table of triplets (a,b,c)
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Nabc = (int(nV,8) * int(nV+1,8) * int(nV+2,8))/6_8 - nV
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allocate (memo(Nabc), sampled(Nabc), Pabc(Nabc), waccu(0:Nabc))
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allocate (abc(4,Nabc), iorder(Nabc)) !, lock(Nabc))
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! eocc = 3.d0/dble(nO) * sum(f_o(1:nO))
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Nabc = 0_8
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do a = 1, nV
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do b = a+1, nV
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do c = b+1, nV
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Nabc = Nabc + 1_8
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Pabc(Nabc) = -1.d0/(f_v(a) + f_v(b) + f_v(c))
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abc(1,Nabc) = int(a,2)
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abc(2,Nabc) = int(b,2)
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abc(3,Nabc) = int(c,2)
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enddo
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Nabc = Nabc + 1_8
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abc(1,Nabc) = int(a,2)
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abc(2,Nabc) = int(b,2)
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abc(3,Nabc) = int(a,2)
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Pabc(Nabc) = -1.d0/(2.d0*f_v(a) + f_v(b))
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Nabc = Nabc + 1_8
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abc(1,Nabc) = int(b,2)
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abc(2,Nabc) = int(a,2)
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abc(3,Nabc) = int(b,2)
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Pabc(Nabc) = -1.d0/(f_v(a) + 2.d0*f_v(b))
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enddo
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enddo
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do i8=1,Nabc
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iorder(i8) = i8
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enddo
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! Sort triplets in decreasing Pabc
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call dsort_big(Pabc, iorder, Nabc)
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! Normalize
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norm = 0.d0
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do i8=Nabc,1,-1
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norm = norm + Pabc(i8)
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enddo
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norm = 1.d0/norm
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do i8=1,Nabc
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Pabc(i8) = Pabc(i8) * norm
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enddo
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call i8set_order_big(abc, iorder, Nabc)
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! Cumulative distribution for sampling
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waccu(Nabc) = 0.d0
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do i8=Nabc-1,1,-1
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waccu(i8) = waccu(i8+1) - Pabc(i8+1)
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enddo
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waccu(:) = waccu(:) + 1.d0
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waccu(0) = 0.d0
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logical :: converged, do_comp
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double precision :: eta, variance, error, sample
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double precision :: t00, t01
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integer*8 :: ieta, Ncomputed
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integer*8, external :: binary_search
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integer :: nbuckets
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nbuckets = 100
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double precision, allocatable :: wsum(:)
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allocate(wsum(nbuckets))
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converged = .False.
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Ncomputed = 0_8
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energy = 0.d0
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variance = 0.d0
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memo(:) = 0.d0
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sampled(:) = -1_8
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integer*8 :: ileft, iright, imin
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ileft = 1_8
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iright = Nabc
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integer*8, allocatable :: bounds(:,:)
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allocate (bounds(2,nbuckets))
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do isample=1,nbuckets
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eta = 1.d0/dble(nbuckets) * dble(isample)
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ieta = binary_search(waccu,eta,Nabc)
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bounds(1,isample) = ileft
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bounds(2,isample) = ieta
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ileft = ieta+1
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wsum(isample) = sum( Pabc(bounds(1,isample):bounds(2,isample) ) )
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enddo
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Pabc(:) = 1.d0/Pabc(:)
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print '(A)', ''
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print '(A)', ' ======================= ============== =========='
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print '(A)', ' E(CCSD(T)) Error % '
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print '(A)', ' ======================= ============== =========='
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call wall_time(t00)
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imin = 1_8
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!$OMP PARALLEL &
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!$OMP PRIVATE(ieta,eta,a,b,c,kiter,isample) &
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!$OMP DEFAULT(SHARED)
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do kiter=1,Nabc
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!$OMP MASTER
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do while (imin <= Nabc)
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if (sampled(imin)>-1_8) then
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imin = imin+1
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else
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exit
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endif
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enddo
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! Deterministic part
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if (imin < Nabc) then
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ieta=imin
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sampled(ieta) = 0_8
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a = abc(1,ieta)
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b = abc(2,ieta)
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c = abc(3,ieta)
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Ncomputed += 1_8
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!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(a,b,c,ieta)
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if (a/=c) then
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memo(ieta) = ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov, &
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X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
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else
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memo(ieta) = ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov, &
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X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
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endif
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!$OMP END TASK
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endif
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! Stochastic part
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call random_number(eta)
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do isample=1,nbuckets
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if (imin >= bounds(2,isample)) then
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cycle
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endif
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ieta = binary_search(waccu,(eta + dble(isample-1))/dble(nbuckets),Nabc)+1
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if (sampled(ieta) == -1_8) then
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sampled(ieta) = 0_8
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a = abc(1,ieta)
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b = abc(2,ieta)
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c = abc(3,ieta)
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Ncomputed += 1_8
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!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(a,b,c,ieta)
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if (a/=c) then
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memo(ieta) = ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov, &
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X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
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else
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memo(ieta) = ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov, &
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X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
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endif
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!$OMP END TASK
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endif
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sampled(ieta) = sampled(ieta)+1_8
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enddo
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call wall_time(t01)
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if ((t01-t00 > 1.0d0).or.(imin >= Nabc)) then
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!$OMP TASKWAIT
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call wall_time(t01)
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t00 = t01
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double precision :: ET, ET2
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double precision :: energy_stoch, energy_det
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double precision :: scale
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double precision :: w
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double precision :: tmp
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energy_stoch = 0.d0
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energy_det = 0.d0
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norm = 0.d0
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scale = 1.d0
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ET = 0.d0
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ET2 = 0.d0
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do isample=1,nbuckets
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if (imin >= bounds(2,isample)) then
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energy_det = energy_det + sum(memo(bounds(1,isample):bounds(2,isample)))
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scale = scale - wsum(isample)
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else
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exit
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endif
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enddo
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isample = min(isample,nbuckets)
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do ieta=bounds(1,isample), Nabc
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w = dble(max(sampled(ieta),0_8))
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tmp = w * memo(ieta) * Pabc(ieta)
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ET = ET + tmp
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ET2 = ET2 + tmp * memo(ieta) * Pabc(ieta)
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norm = norm + w
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enddo
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norm = norm/scale
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if (norm > 0.d0) then
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energy_stoch = ET / norm
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variance = ET2 / norm - energy_stoch*energy_stoch
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endif
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energy = energy_det + energy_stoch
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print '('' '',F20.8, '' '', ES12.4,'' '', F8.2,'' '')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc)
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endif
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!$OMP END MASTER
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if (imin >= Nabc) exit
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enddo
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!$OMP END PARALLEL
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print '(A)', ' ======================= ============== ========== '
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print '(A)', ''
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deallocate(X_vovv)
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deallocate(X_ooov)
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deallocate(T_voov)
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deallocate(T_oovv)
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end
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integer*8 function binary_search(arr, key, sze)
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implicit none
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BEGIN_DOC
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! Searches the key in array arr(1:sze) between l_in and r_in, and returns its index
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END_DOC
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integer*8 :: sze, i, j, mid
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double precision :: arr(0:sze)
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double precision :: key
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if ( key < arr(1) ) then
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binary_search = 0_8
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return
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end if
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if ( key >= arr(sze) ) then
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binary_search = sze
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return
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end if
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i = 0_8
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j = sze + 1_8
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do while (.True.)
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mid = (i + j) / 2_8
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if ( key >= arr(mid) ) then
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i = mid
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else
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j = mid
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end if
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if (j-i <= 1_8) then
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binary_search = i
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return
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endif
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end do
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end function binary_search
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