mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 23:23:51 +01:00
413 lines
11 KiB
Fortran
413 lines
11 KiB
Fortran
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! Dumb way
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subroutine ccsd_par_t_space(nO,nV,t1,t2,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)
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double precision, intent(in) :: t2(nO, nO, nV, nV)
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double precision, intent(out) :: energy
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double precision, allocatable :: W(:,:,:,:,:,:)
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double precision, allocatable :: V(:,:,:,:,:,:)
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integer :: i,j,k,a,b,c
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allocate(W(nO,nO,nO,nV,nV,nV))
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allocate(V(nO,nO,nO,nV,nV,nV))
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call form_w(nO,nV,t2,W)
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call form_v(nO,nV,t1,W,V)
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energy = 0d0
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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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do k = 1, nO
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do j = 1, nO
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do i = 1, nO
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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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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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energy = energy / 3d0
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deallocate(V,W)
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end
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subroutine form_w(nO,nV,t2,W)
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implicit none
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integer, intent(in) :: nO,nV
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double precision, intent(in) :: t2(nO, nO, nV, nV)
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double precision, intent(out) :: W(nO, nO, nO, nV, nV, nV)
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integer :: i,j,k,l,a,b,c,d
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W = 0d0
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do c = 1, nV
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print*,'W:',c,'/',nV
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do b = 1, nV
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do a = 1, nV
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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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do d = 1, nV
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W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
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! chem (bd|ai)
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! phys <ba|di>
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+ cc_space_v_vvvo(b,a,d,i) * t2(k,j,c,d) &
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+ cc_space_v_vvvo(c,a,d,i) * t2(j,k,b,d) & ! bc kj
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+ cc_space_v_vvvo(a,c,d,k) * t2(j,i,b,d) & ! prev ac ik
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+ cc_space_v_vvvo(b,c,d,k) * t2(i,j,a,d) & ! prev ab ij
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+ cc_space_v_vvvo(c,b,d,j) * t2(i,k,a,d) & ! prev bc kj
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+ cc_space_v_vvvo(a,b,d,j) * t2(k,i,c,d) ! prev ac ik
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enddo
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do l = 1, nO
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W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
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! chem (ck|jl)
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! phys <cj|kl>
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- cc_space_v_vooo(c,j,k,l) * t2(i,l,a,b) &
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- cc_space_v_vooo(b,k,j,l) * t2(i,l,a,c) & ! bc kj
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- cc_space_v_vooo(b,i,j,l) * t2(k,l,c,a) & ! prev ac ik
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- cc_space_v_vooo(a,j,i,l) * t2(k,l,c,b) & ! prev ab ij
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- cc_space_v_vooo(a,k,i,l) * t2(j,l,b,c) & ! prev bc kj
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- cc_space_v_vooo(c,i,k,l) * t2(j,l,b,a) ! prev ac ik
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enddo
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enddo
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enddo
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enddo
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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_v(nO,nV,t1,w,v)
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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)
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double precision, intent(in) :: W(nO, nO, nO, nV, nV, nV)
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double precision, intent(out) :: V(nO, nO, nO, nV, nV, nV)
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integer :: i,j,k,a,b,c
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V = 0d0
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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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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,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
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+ cc_space_v_vvoo(b,c,j,k) * t1(i,a) &
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+ cc_space_v_vvoo(a,c,i,k) * t1(j,b) &
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+ cc_space_v_vvoo(a,b,i,j) * t1(k,c)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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end
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! Main
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subroutine ccsd_par_t_space_v2(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(out) :: energy
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double precision, allocatable :: W(:,:,:,:,:,:)
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double precision, allocatable :: V(:,:,:,:,:,:)
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double precision, allocatable :: W_ijk(:,:,:), V_ijk(:,:,:)
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double precision, allocatable :: X_vvvo(:,:,:,:), X_ovoo(:,:,:,:), X_vvoo(:,:,:,:)
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double precision, allocatable :: T_vvoo(:,:,:,:), T_ovvo(:,:,:,:), T_vo(:,:)
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integer :: i,j,k,l,a,b,c,d
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double precision :: e,ta,tb, delta, delta_ijk
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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_ijk(nV,nV,nV), V_ijk(nV,nV,nV))
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allocate(X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO), X_vvoo(nV,nV,nO,nO))
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allocate(T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO), T_vo(nV,nO))
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! Temporary arrays
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!$OMP PARALLEL &
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!$OMP SHARED(nO,nV,T_vvoo,T_ovvo,T_vo,X_vvvo,X_ovoo,X_vvoo, &
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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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!$OMP DEFAULT(NONE)
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!v_vvvo(b,a,d,i) * t2(k,j,c,d) &
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!X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j)
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!$OMP DO collapse(3)
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do i = 1, nO
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do a = 1, nV
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do b = 1, nV
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do d = 1, nV
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X_vvvo(d,b,a,i) = 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 collapse(3)
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do j = 1, nO
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do k = 1, nO
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do c = 1, nV
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do d = 1, nV
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T_vvoo(d,c,k,j) = 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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!$OMP END DO nowait
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!v_vooo(c,j,k,l) * t2(i,l,a,b) &
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!X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
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!$OMP DO collapse(3)
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do k = 1, nO
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do j = 1, nO
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do c = 1, nV
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do l = 1, nO
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X_ovoo(l,c,j,k) = 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 collapse(3)
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do i = 1, nO
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do b = 1, nV
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do a = 1, nV
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do l = 1, nO
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T_ovvo(l,a,b,i) = 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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!$OMP END DO nowait
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!v_vvoo(b,c,j,k) * t1(i,a) &
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!X_vvoo(b,c,k,j) * T1_vo(a,i) &
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!$OMP DO collapse(3)
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do j = 1, nO
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do k = 1, nO
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do c = 1, nV
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do b = 1, nV
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X_vvoo(b,c,k,j) = 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 DO collapse(1)
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do i = 1, nO
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do a = 1, nV
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T_vo(a,i) = t1(i,a)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(ta)
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energy = 0d0
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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_ijk = f_o(i) + f_o(j) + f_o(k)
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call form_w_ijk(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_ijk)
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call form_v_ijk(nO,nV,i,j,k,T_vo,X_vvoo,W_ijk,V_ijk)
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!$OMP PARALLEL &
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!$OMP SHARED(energy,nV,i,j,k,W_ijk,V_ijk,f_o,f_v,delta_ijk) &
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!$OMP PRIVATE(a,b,c,e,delta) &
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!$OMP DEFAULT(NONE)
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e = 0d0
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!$OMP DO
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do c = 1, nV
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do b = 1, nV
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do a = 1, nV
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delta = 1d0 / (delta_ijk - f_v(a) - f_v(b) - f_v(c))
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!energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c)) !delta_ooovvv(i,j,k,a,b,c)
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e = e + (4d0 * W_ijk(a,b,c) + W_ijk(b,c,a) + W_ijk(c,a,b)) &
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* (V_ijk(a,b,c) - V_ijk(c,b,a)) * delta
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP CRITICAL
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energy = energy + e
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!$OMP END CRITICAL
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!$OMP END PARALLEL
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enddo
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enddo
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call wall_time(tb)
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write(*,'(F12.2,A5,F12.2,A2)') dble(i)/dble(nO)*100d0, '% in ', tb - ta, ' s'
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enddo
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energy = energy / 3d0
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deallocate(W_ijk,V_ijk,X_vvvo,X_ovoo,T_vvoo,T_ovvo,T_vo)
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!deallocate(V,W)
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end
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! W_ijk
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subroutine form_w_ijk(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W)
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implicit none
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integer, intent(in) :: nO,nV,i,j,k
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!double precision, intent(in) :: t2(nO,nO,nV,nV)
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double precision, intent(in) :: T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO)
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double precision, intent(in) :: X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO)
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double precision, intent(out) :: W(nV,nV,nV)!,nO,nO,nO)
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integer :: l,a,b,c,d
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!W = 0d0
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!do i = 1, nO
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! do j = 1, nO
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! do k = 1, nO
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!$OMP PARALLEL &
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!$OMP SHARED(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W) &
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!$OMP PRIVATE(a,b,c,d,l) &
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!$OMP DEFAULT(NONE)
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!$OMP DO collapse(2)
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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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W(a,b,c) = 0d0
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do d = 1, nV
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!W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
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W(a,b,c) = W(a,b,c) &
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! chem (bd|ai)
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! phys <ba|di>
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!+ cc_space_v_vvvo(b,a,d,i) * t2(k,j,c,d) &
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!+ cc_space_v_vvvo(c,a,d,i) * t2(j,k,b,d) & ! bc kj
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||
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|
!+ cc_space_v_vvvo(a,c,d,k) * t2(j,i,b,d) & ! prev ac ik
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||
|
|
!+ cc_space_v_vvvo(b,c,d,k) * t2(i,j,a,d) & ! prev ab ij
|
||
|
|
!+ cc_space_v_vvvo(c,b,d,j) * t2(i,k,a,d) & ! prev bc kj
|
||
|
|
!+ cc_space_v_vvvo(a,b,d,j) * t2(k,i,c,d) ! prev ac ik
|
||
|
|
+ X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) &
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||
|
|
+ X_vvvo(d,c,a,i) * T_vvoo(d,b,j,k) & ! bc kj
|
||
|
|
+ X_vvvo(d,a,c,k) * T_vvoo(d,b,j,i) & ! prev ac ik
|
||
|
|
+ X_vvvo(d,b,c,k) * T_vvoo(d,a,i,j) & ! prev ab ij
|
||
|
|
+ X_vvvo(d,c,b,j) * T_vvoo(d,a,i,k) & ! prev bc kj
|
||
|
|
+ X_vvvo(d,a,b,j) * T_vvoo(d,c,k,i) ! prev ac ik
|
||
|
|
enddo
|
||
|
|
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO nowait
|
||
|
|
|
||
|
|
!$OMP DO collapse(2)
|
||
|
|
do c = 1, nV
|
||
|
|
do b = 1, nV
|
||
|
|
do a = 1, nV
|
||
|
|
|
||
|
|
do l = 1, nO
|
||
|
|
!W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
|
||
|
|
W(a,b,c) = W(a,b,c) &
|
||
|
|
! chem (ck|jl)
|
||
|
|
! phys <cj|kl>
|
||
|
|
!- cc_space_v_vooo(c,j,k,l) * t2(i,l,a,b) &
|
||
|
|
!- cc_space_v_vooo(b,k,j,l) * t2(i,l,a,c) & ! bc kj
|
||
|
|
!- cc_space_v_vooo(b,i,j,l) * t2(k,l,c,a) & ! prev ac ik
|
||
|
|
!- cc_space_v_vooo(a,j,i,l) * t2(k,l,c,b) & ! prev ab ij
|
||
|
|
!- cc_space_v_vooo(a,k,i,l) * t2(j,l,b,c) & ! prev bc kj
|
||
|
|
!- cc_space_v_vooo(c,i,k,l) * t2(j,l,b,a) ! prev ac ik
|
||
|
|
- X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
|
||
|
|
- X_ovoo(l,b,k,j) * T_ovvo(l,a,c,i) & ! bc kj
|
||
|
|
- X_ovoo(l,b,i,j) * T_ovvo(l,c,a,k) & ! prev ac ik
|
||
|
|
- X_ovoo(l,a,j,i) * T_ovvo(l,c,b,k) & ! prev ab ij
|
||
|
|
- X_ovoo(l,a,k,i) * T_ovvo(l,b,c,j) & ! prev bc kj
|
||
|
|
- X_ovoo(l,c,i,k) * T_ovvo(l,b,a,j) ! prev ac ik
|
||
|
|
enddo
|
||
|
|
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
|
||
|
|
! enddo
|
||
|
|
! enddo
|
||
|
|
!enddo
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
! V_ijk
|
||
|
|
|
||
|
|
subroutine form_v_ijk(nO,nV,i,j,k,T_vo,X_vvoo,w,v)
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
integer, intent(in) :: nO,nV,i,j,k
|
||
|
|
!double precision, intent(in) :: t1(nO,nV)
|
||
|
|
double precision, intent(in) :: T_vo(nV,nO)
|
||
|
|
double precision, intent(in) :: X_vvoo(nV,nV,nO,nO)
|
||
|
|
double precision, intent(in) :: W(nV,nV,nV)!,nO,nO,nO)
|
||
|
|
double precision, intent(out) :: V(nV,nV,nV)!,nO,nO,nO)
|
||
|
|
|
||
|
|
integer :: a,b,c
|
||
|
|
|
||
|
|
!V = 0d0
|
||
|
|
!do i = 1, nO
|
||
|
|
! do j = 1, nO
|
||
|
|
! do k = 1, nO
|
||
|
|
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$OMP SHARED(nO,nV,i,j,k,T_vo,X_vvoo,W,V) &
|
||
|
|
!$OMP PRIVATE(a,b,c) &
|
||
|
|
!$OMP DEFAULT(NONE)
|
||
|
|
!$OMP DO collapse(2)
|
||
|
|
do c = 1, nV
|
||
|
|
do b = 1, nV
|
||
|
|
do a = 1, nV
|
||
|
|
!V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
|
||
|
|
V(a,b,c) = W(a,b,c) &
|
||
|
|
!+ cc_space_v_vvoo(b,c,j,k) * t1(i,a) &
|
||
|
|
!+ cc_space_v_vvoo(a,c,i,k) * t1(j,b) &
|
||
|
|
!+ cc_space_v_vvoo(a,b,i,j) * t1(k,c)
|
||
|
|
+ X_vvoo(b,c,k,j) * T_vo(a,i) &
|
||
|
|
+ X_vvoo(a,c,k,i) * T_vo(b,j) &
|
||
|
|
+ X_vvoo(a,b,j,i) * T_vo(c,k)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
|
||
|
|
! enddo
|
||
|
|
! enddo
|
||
|
|
!enddo
|
||
|
|
|
||
|
|
end
|