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Added W_abc routines for (T)

This commit is contained in:
Anthony Scemama 2023-05-12 19:17:07 +02:00
parent 0fa576f909
commit 69a76c6dba
2 changed files with 255 additions and 2 deletions
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5
src/ccsd/ccsd_t_space_orb.irp.f
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@ -257,7 +257,7 @@ subroutine ccsd_par_t_space_v2(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
enddo
enddo
enddo
!$OMP END DO
!$OMP END DO NOWAIT
!$OMP CRITICAL
energy = energy + e
!$OMP END CRITICAL
@ -426,7 +426,7 @@ subroutine form_w_ijk(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W)
! enddo
! enddo
! !$OMP END DO nowait
!
!
! !$OMP DO collapse(2)
! do c = 1, nV
! do b = 1, nV
@ -510,3 +510,4 @@ implicit none
!enddo
end

252
src/ccsd/ccsd_t_space_orb_abc.irp.f Normal file
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@ -0,0 +1,252 @@
! Main
subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
double precision, intent(in) :: t2(nO,nO,nV,nV)
double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
double precision, intent(out) :: energy
double precision, allocatable :: W(:,:,:,:,:,:)
double precision, allocatable :: V(:,:,:,:,:,:)
double precision, allocatable :: W_abc(:,:,:), V_abc(:,:,:)
double precision, allocatable :: W_cab(:,:,:), W_cba(:,:,:)
double precision, allocatable :: W_bca(:,:,:), V_cba(:,:,:)
double precision, allocatable :: X_vvvo(:,:,:,:), X_ovoo(:,:,:,:), X_vvoo(:,:,:,:)
double precision, allocatable :: T_vvoo(:,:,:,:), T_ovvo(:,:,:,:), T_vo(:,:)
integer :: i,j,k,l,a,b,c,d
double precision :: e,ta,tb, delta, delta_abc
!allocate(W(nV,nV,nV,nO,nO,nO))
!allocate(V(nV,nV,nV,nO,nO,nO))
allocate(W_abc(nO,nO,nO), V_abc(nO,nO,nO), W_cab(nO,nO,nO))
allocate(W_bca(nO,nO,nO), V_cba(nO,nO,nO), W_cba(nO,nO,nO))
allocate(X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO), X_vvoo(nV,nV,nO,nO))
allocate(T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO), T_vo(nV,nO))
! Temporary arrays
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,T_vvoo,T_ovvo,T_vo,X_vvvo,X_ovoo,X_vvoo, &
!$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) &
!$OMP PRIVATE(a,b,c,d,i,j,k,l) &
!$OMP DEFAULT(NONE)
!v_vvvo(b,a,d,i) * t2(k,j,c,d) &
!X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j)
!$OMP DO collapse(3)
do i = 1, nO
do a = 1, nV
do b = 1, nV
do d = 1, nV
X_vvvo(d,b,a,i) = v_vvvo(b,a,d,i)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(3)
do j = 1, nO
do k = 1, nO
do c = 1, nV
do d = 1, nV
T_vvoo(d,c,k,j) = t2(k,j,c,d)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!v_vooo(c,j,k,l) * t2(i,l,a,b) &
!X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
!$OMP DO collapse(3)
do k = 1, nO
do j = 1, nO
do c = 1, nV
do l = 1, nO
X_ovoo(l,c,j,k) = v_vooo(c,j,k,l)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(3)
do i = 1, nO
do b = 1, nV
do a = 1, nV
do l = 1, nO
T_ovvo(l,a,b,i) = t2(i,l,a,b)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!v_vvoo(b,c,j,k) * t1(i,a) &
!X_vvoo(b,c,k,j) * T1_vo(a,i) &
!$OMP DO collapse(3)
do j = 1, nO
do k = 1, nO
do c = 1, nV
do b = 1, nV
X_vvoo(b,c,k,j) = v_vvoo(b,c,j,k)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(1)
do i = 1, nO
do a = 1, nV
T_vo(a,i) = t1(i,a)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(ta)
energy = 0d0
do c = 1, nV
do b = 1, nV
do a = 1, nV
delta_abc = f_v(a) + f_v(b) + f_v(c)
call form_w_abc(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc)
call form_w_abc(nO,nV,b,c,a,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_bca)
call form_w_abc(nO,nV,c,a,b,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_cab)
call form_w_abc(nO,nV,c,b,a,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_cba)
call form_v_abc(nO,nV,a,b,c,T_vo,X_vvoo,W_abc,V_abc)
call form_v_abc(nO,nV,c,b,a,T_vo,X_vvoo,W_cba,V_cba)
!$OMP PARALLEL &
!$OMP SHARED(energy,nO,a,b,c,W_abc,W_cab,W_bca,V_abc,V_cba,f_o,f_v,delta_abc)&
!$OMP PRIVATE(i,j,k,e,delta) &
!$OMP DEFAULT(NONE)
e = 0d0
!$OMP DO
do i = 1, nO
do j = 1, nO
do k = 1, nO
delta = 1d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
!energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c)) !delta_ooovvv(i,j,k,a,b,c)
e = e + (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k))&
* (V_abc(i,j,k) - V_cba(i,j,k)) * delta
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
energy = energy + e
!$OMP END CRITICAL
!$OMP END PARALLEL
enddo
enddo
call wall_time(tb)
write(*,'(F12.2,A5,F12.2,A2)') dble(i)/dble(nO)*100d0, '% in ', tb - ta, ' s'
enddo
energy = energy / 3d0
deallocate(W_abc,V_abc,W_cab,V_cba,W_bca,X_vvvo,X_ovoo,T_vvoo,T_ovvo,T_vo)
!deallocate(V,W)
end
subroutine form_w_abc(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc)
implicit none
integer, intent(in) :: nO,nV,a,b,c
!double precision, intent(in) :: t2(nO,nO,nV,nV)
double precision, intent(in) :: T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO)
double precision, intent(in) :: X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO)
double precision, intent(out) :: W_abc(nO,nO,nO)
integer :: l,i,j,k,d
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc) &
!$OMP PRIVATE(i,j,k,d,l) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(3)
do k = 1, nO
do j = 1, nO
do i = 1, nO
W_abc(i,j,k) = 0.d0
do d = 1, nV
W_abc(i,j,k) = W_abc(i,j,k) &
+ X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) &
+ X_vvvo(d,c,a,i) * T_vvoo(d,b,j,k) &
+ X_vvvo(d,a,c,k) * T_vvoo(d,b,j,i) &
+ X_vvvo(d,b,c,k) * T_vvoo(d,a,i,j) &
+ X_vvvo(d,c,b,j) * T_vvoo(d,a,i,k) &
+ X_vvvo(d,a,b,j) * T_vvoo(d,c,k,i)
enddo
do l = 1, nO
W_abc(i,j,k) = W_abc(i,j,k) &
- T_ovvo(l,a,b,i) * X_ovoo(l,c,j,k) &
- T_ovvo(l,a,c,i) * X_ovoo(l,b,k,j) & ! bc kj
- T_ovvo(l,c,a,k) * X_ovoo(l,b,i,j) & ! prev ac ik
- T_ovvo(l,c,b,k) * X_ovoo(l,a,j,i) & ! prev ab ij
- T_ovvo(l,b,c,j) * X_ovoo(l,a,k,i) & ! prev bc kj
- T_ovvo(l,b,a,j) * X_ovoo(l,c,i,k) ! prev ac ik
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end
! V_abc
subroutine form_v_abc(nO,nV,a,b,c,T_vo,X_vvoo,W,V)
implicit none
integer, intent(in) :: nO,nV,a,b,c
!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(nO,nO,nO)
double precision, intent(out) :: V(nO,nO,nO)
integer :: i,j,k
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,a,b,c,T_vo,X_vvoo,W,V) &
!$OMP PRIVATE(i,j,k) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(2)
do k = 1, nO
do j = 1, nO
do i = 1, nO
!V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
V(i,j,k) = W(i,j,k) &
+ X_vvoo(b,c,k,j) * T_vo(a,i) &
+ X_vvoo(a,c,k,i) * T_vo(b,j) &
+ X_vvoo(a,b,j,i) * T_vo(c,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end