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Adding tasks
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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)
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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, x1, x2, x3
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double precision :: e,ta,tb
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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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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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!$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) &
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@ -36,7 +35,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
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!v_vvvo(b,a,d,i) * t2(k,j,c,d) &
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!X_vovv(d,i,b,a,i) * T_voov(d,j,c,k)
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!$OMP DO
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!$OMP DO
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do a = 1, nV
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do b = 1, nV
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do i = 1, nO
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@ -48,7 +47,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
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enddo
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!$OMP END DO nowait
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!$OMP DO
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!$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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@ -63,7 +62,7 @@ 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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!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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!$OMP DO
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!$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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@ -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)
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!$OMP END PARALLEL
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energy = 0d0
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double precision, external :: ccsd_t_task_aba
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double precision, external :: ccsd_t_task_abc
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!$OMP PARALLEL &
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!$OMP PRIVATE(a,b,c,x1) &
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!$OMP PRIVATE(a,b,c,e) &
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!$OMP PRIVATE(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
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!$OMP V_abc, V_cab, V_bca, V_bac, V_cba, V_acb ) &
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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), W_bca(nO,nO,nO), &
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W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
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@ -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)
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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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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,W_cba,W_bca,W_cab,W_bac,W_acb)
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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)
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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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delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
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e = e + delta * ( &
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(4d0 * (W_abc(i,j,k) - W_cba(i,j,k)) + &
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W_bca(i,j,k) - W_bac(i,j,k) + &
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W_cab(i,j,k) - W_acb(i,j,k) ) * (V_abc(i,j,k) - V_cba(i,j,k)) + &
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(4d0 * (W_acb(i,j,k) - W_bca(i,j,k)) + &
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W_cba(i,j,k) - W_cab(i,j,k) + &
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W_bac(i,j,k) - W_abc(i,j,k) ) * (V_acb(i,j,k) - V_bca(i,j,k)) + &
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(4d0 * (W_bac(i,j,k) - W_cab(i,j,k)) + &
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W_acb(i,j,k) - W_abc(i,j,k) + &
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W_cba(i,j,k) - W_bca(i,j,k) ) * (V_bac(i,j,k) - V_cab(i,j,k)) )
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enddo
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enddo
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enddo
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e = e + ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,V_abc, &
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V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
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W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
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enddo
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enddo
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c = a
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do b = 1, nV
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if (b == c) cycle
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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,W_cba,W_bca,W_cab,W_bac,W_acb)
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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)
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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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delta = 1.0d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
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e = e + delta * ( &
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(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)) + &
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(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)) + &
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(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)) )
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enddo
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enddo
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enddo
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e = e + ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,V_abc, &
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V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
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W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
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e = e + ccsd_t_task_aba(b,a,nO,nV,t1,T_oovv,T_voov,V_abc, &
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V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
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W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
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enddo
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enddo
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!$OMP END DO NOWAIT
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@ -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)
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end
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double precision function ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,&
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V_abc,V_acb,V_bac,V_bca,V_cab,V_cba, &
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W_abc,W_acb,W_bac,W_bca,W_cab,W_cba, &
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X_ooov,X_oovv,X_vovv,f_o,f_v) result(e)
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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), f_o(nO), f_v(nV)
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double precision, intent(in) :: X_oovv(nO,nO,nV,nV)
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double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV)
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double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV)
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double precision, intent(in) :: W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO)
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double precision, intent(in) :: W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO)
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double precision, intent(in) :: V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO)
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double precision, intent(in) :: V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO)
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double precision :: delta, delta_abc
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integer :: i,j,k
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delta_abc = f_v(a) + f_v(b) + f_v(c)
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e = 0.d0
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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)
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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)
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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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delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
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e = e + delta * ( &
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(4d0 * (W_abc(i,j,k) - W_cba(i,j,k)) + &
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W_bca(i,j,k) - W_bac(i,j,k) + &
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W_cab(i,j,k) - W_acb(i,j,k) ) * (V_abc(i,j,k) - V_cba(i,j,k)) +&
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(4d0 * (W_acb(i,j,k) - W_bca(i,j,k)) + &
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W_cba(i,j,k) - W_cab(i,j,k) + &
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W_bac(i,j,k) - W_abc(i,j,k) ) * (V_acb(i,j,k) - V_bca(i,j,k)) +&
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(4d0 * (W_bac(i,j,k) - W_cab(i,j,k)) + &
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W_acb(i,j,k) - W_abc(i,j,k) + &
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W_cba(i,j,k) - W_bca(i,j,k) ) * (V_bac(i,j,k) - V_cab(i,j,k)) )
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enddo
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enddo
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enddo
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end
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double precision function ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,&
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V_abc,V_acb,V_bac,V_bca,V_cab,V_cba, &
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W_abc,W_acb,W_bac,W_bca,W_cab,W_cba, &
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X_ooov,X_oovv,X_vovv,f_o,f_v) result(e)
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implicit none
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integer, intent(in) :: nO,nV,a,b
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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) :: X_oovv(nO,nO,nV,nV)
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double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV)
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double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV)
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double precision, intent(in) :: W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO)
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double precision, intent(in) :: W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO)
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double precision, intent(in) :: V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO)
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double precision, intent(in) :: V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO)
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double precision :: delta, delta_abc
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integer :: i,j,k
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delta_abc = f_v(a) + f_v(b) + f_v(a)
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e = 0.d0
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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)
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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)
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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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delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
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e = e + delta * ( &
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(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)) + &
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(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)) + &
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(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)) )
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enddo
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enddo
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enddo
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end
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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)
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implicit none
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