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Better parallelism in (T)
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@ -14,19 +14,17 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
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double precision, allocatable :: V(:,:,:,:,:,:)
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double precision, allocatable :: W_abc(:,:,:), V_abc(:,:,:)
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double precision, allocatable :: W_cab(:,:,:), W_cba(:,:,:)
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double precision, allocatable :: W_bca(:,:,:), V_cba(:,:,:)
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double precision, allocatable :: W_bca(:,:,:)
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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, delta, delta_abc
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!allocate(W(nV,nV,nV,nO,nO,nO))
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!allocate(V(nV,nV,nV,nO,nO,nO))
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allocate(W_abc(nO,nO,nO), V_abc(nO,nO,nO), W_cab(nO,nO,nO))
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allocate(W_bca(nO,nO,nO), V_cba(nO,nO,nO), W_cba(nO,nO,nO))
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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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call set_multiple_levels_omp(.False.)
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! Temporary arrays
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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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@ -104,50 +102,48 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
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!$OMP END PARALLEL
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call wall_time(ta)
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energy = 0d0
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!$OMP PARALLEL &
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!$OMP PRIVATE(a,b,c,W_abc,W_cab,W_bca,W_cba,V_abc) &
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!$OMP PRIVATE(i,j,k,e,delta,delta_abc) &
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!$OMP DEFAULT(SHARED)
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allocate(W_abc(nO,nO,nO), W_cab(nO,nO,nO), V_abc(nO,nO,nO), &
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W_bca(nO,nO,nO), W_cba(nO,nO,nO) )
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!$OMP DO
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do c = 1, nV
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do b = 1, nV
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do a = 1, nV
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e = 0d0
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delta_abc = f_v(a) + f_v(b) + f_v(c)
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call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
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call form_w_abc(nO,nV,c,b,a,T_voov,T_oovv,X_vovv,X_ooov,W_cba)
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call form_w_abc(nO,nV,b,c,a,T_voov,T_oovv,X_vovv,X_ooov,W_bca)
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call form_w_abc(nO,nV,c,a,b,T_voov,T_oovv,X_vovv,X_ooov,W_cab)
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call form_w_abc(nO,nV,c,b,a,T_voov,T_oovv,X_vovv,X_ooov,W_cba)
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call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc)
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call form_v_abc(nO,nV,c,b,a,t1,X_oovv,W_cba,V_cba)
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!$OMP PARALLEL &
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!$OMP SHARED(energy,nO,a,b,c,W_abc,W_cab,W_bca,V_abc,V_cba,f_o,f_v,delta_abc)&
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!$OMP PRIVATE(i,j,k,e,delta) &
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!$OMP DEFAULT(NONE)
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e = 0d0
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!$OMP DO
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call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba)
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do i = 1, nO
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do j = 1, nO
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do k = 1, nO
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delta = 1d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
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!energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c)) !delta_ooovvv(i,j,k,a,b,c)
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e = e + (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k))&
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* (V_abc(i,j,k) - V_cba(i,j,k)) * delta
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* V_abc(i,j,k) * delta
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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energy = energy + e
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!$OMP END CRITICAL
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!$OMP END PARALLEL
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enddo
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enddo
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call wall_time(tb)
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write(*,'(F12.2,A5,F12.2,A2)') dble(i)/dble(nO)*100d0, '% in ', tb - ta, ' s'
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enddo
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!$OMP END DO
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energy = energy / 3d0
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deallocate(W_abc,V_abc,W_cab,W_bca,W_cba)
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!$OMP END PARALLEL
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deallocate(W_abc,V_abc,W_cab,V_cba,W_bca,X_vovv,X_ooov,T_voov,T_oovv)
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!deallocate(V,W)
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energy = energy / 3.d0
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deallocate(X_vovv,X_ooov,T_voov,T_oovv)
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end
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@ -233,7 +229,7 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
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call dgemm('T','N', nO, nO*nO, nO, -1.d0, &
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T_oovv(1,1,a,c), nO, X(1,1,1,1), nO, 1.d0, W_abc, nO)
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! - X_ooov(l,i,j,b) * T_oovv(l,k,c,a) : ij k
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! - X_ooov(l,i,j,b) * T_oovv(l,k,c,a) : ij k
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call dgemm('T','N', nO*nO, nO, nO, -1.d0, &
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X_ooov(1,1,1,b), nO, T_oovv(1,1,c,a), nO, 1.d0, W_abc, nO*nO)
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@ -261,31 +257,34 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
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enddo
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enddo
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deallocate(X,W_ikj)
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end
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! V_abc
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subroutine form_v_abc(nO,nV,a,b,c,T_ov,X_oovv,W,V)
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subroutine form_v_abc(nO,nV,a,b,c,T_ov,X_oovv,W_abc,V_abc,W_cba)
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implicit none
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integer, intent(in) :: nO,nV,a,b,c
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!double precision, intent(in) :: t1(nO,nV)
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double precision, intent(in) :: T_ov(nO,nV)
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double precision, intent(in) :: X_oovv(nO,nO,nV,nV)
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double precision, intent(in) :: W(nO,nO,nO)
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double precision, intent(out) :: V(nO,nO,nO)
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double precision, intent(in) :: W_abc(nO,nO,nO), W_cba(nO,nO,nO)
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double precision, intent(out) :: V_abc(nO,nO,nO)
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integer :: i,j,k
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do k = 1, nO
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do j = 1, nO
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do i = 1, nO
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V(i,j,k) = W(i,j,k) &
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V_abc(i,j,k) = W_abc(i,j,k) - W_cba(i,j,k) &
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+ X_oovv(j,k,b,c) * T_ov(i,a) &
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+ X_oovv(i,k,a,c) * T_ov(j,b) &
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+ X_oovv(i,j,a,b) * T_ov(k,c)
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+ X_oovv(i,j,a,b) * T_ov(k,c) &
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- X_oovv(j,k,b,a) * T_ov(i,c) &
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- X_oovv(i,k,c,a) * T_ov(j,b) &
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- X_oovv(i,j,c,b) * T_ov(k,a)
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enddo
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enddo
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enddo
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