diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f index 462d4adf..7c0ed929 100644 --- a/src/ccsd/ccsd_t_space_orb_abc.irp.f +++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f @@ -36,10 +36,10 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) !v_vvvo(b,a,d,i) * t2(k,j,c,d) & !X_vovv(d,i,b,a,i) * T_voov(d,j,c,k) - !$OMP DO collapse(3) - do i = 1, nO - do a = 1, nV - do b = 1, nV + !$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 @@ -48,10 +48,10 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) enddo !$OMP END DO nowait - !$OMP DO collapse(3) - do j = 1, nO - do k = 1, nO - do c = 1, nV + !$OMP DO + do c = 1, nV + do j = 1, nO + do k = 1, nO do d = 1, nV T_voov(d,k,j,c) = t2(k,j,c,d) enddo @@ -63,7 +63,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) !v_vooo(c,j,k,l) * t2(i,l,a,b) & !X_ooov(l,j,k,c) * T_oovv(l,i,a,b) & - !$OMP DO collapse(3) + !$OMP DO do c = 1, nV do k = 1, nO do j = 1, nO @@ -75,10 +75,10 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) enddo !$OMP END DO nowait - !$OMP DO collapse(3) - do i = 1, nO + !$OMP DO + do a = 1, nV 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 @@ -89,7 +89,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) !X_oovv(j,k,b,c) * T1_vo(a,i) & - !$OMP DO collapse(3) + !$OMP DO do c = 1, nV do b = 1, nV do j = 1, nO @@ -122,18 +122,20 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) 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 i = 1, nO + do k = 1, nO do j = 1, nO - do k = 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)) + & - (4d0 * W_bca(i,j,k) + W_cab(i,j,k) + W_abc(i,j,k)) * (V_bca(i,j,k) - V_acb(i,j,k)) + & - (4d0 * W_cba(i,j,k) + W_bac(i,j,k) + W_acb(i,j,k)) * (V_cba(i,j,k) - V_abc(i,j,k)) + & - (4d0 * W_cab(i,j,k) + W_abc(i,j,k) + W_bca(i,j,k)) * (V_cab(i,j,k) - V_bac(i,j,k)) + & - 0.d0) + (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 @@ -146,15 +148,14 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) 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 i = 1, nO + do k = 1, nO do j = 1, nO - do k = 1, nO - delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc) + 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)) + & - 0.d0) + (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