mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
Better parallelism in (T)
This commit is contained in:
parent
1c0141d9a2
commit
2ff4e61c9e
@ -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)
|
||||
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 :: W_bca(:,:,:)
|
||||
double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
|
||||
double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:)
|
||||
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_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV), X_oovv(nO,nO,nV,nV))
|
||||
allocate(T_voov(nV,nO,nO,nV),T_oovv(nO,nO,nV,nV))
|
||||
|
||||
call set_multiple_levels_omp(.False.)
|
||||
|
||||
! Temporary arrays
|
||||
!$OMP PARALLEL &
|
||||
!$OMP SHARED(nO,nV,T_voov,T_oovv,X_vovv,X_ooov,X_oovv, &
|
||||
@ -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)
|
||||
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(ta)
|
||||
energy = 0d0
|
||||
!$OMP PARALLEL &
|
||||
!$OMP PRIVATE(a,b,c,W_abc,W_cab,W_bca,W_cba,V_abc) &
|
||||
!$OMP PRIVATE(i,j,k,e,delta,delta_abc) &
|
||||
!$OMP DEFAULT(SHARED)
|
||||
allocate(W_abc(nO,nO,nO), W_cab(nO,nO,nO), V_abc(nO,nO,nO), &
|
||||
W_bca(nO,nO,nO), W_cba(nO,nO,nO) )
|
||||
!$OMP DO
|
||||
do c = 1, nV
|
||||
do b = 1, nV
|
||||
do a = 1, nV
|
||||
e = 0d0
|
||||
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)
|
||||
call form_w_abc(nO,nV,c,b,a,T_voov,T_oovv,X_vovv,X_ooov,W_cba)
|
||||
call form_w_abc(nO,nV,b,c,a,T_voov,T_oovv,X_vovv,X_ooov,W_bca)
|
||||
call form_w_abc(nO,nV,c,a,b,T_voov,T_oovv,X_vovv,X_ooov,W_cab)
|
||||
call form_w_abc(nO,nV,c,b,a,T_voov,T_oovv,X_vovv,X_ooov,W_cba)
|
||||
|
||||
call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc)
|
||||
call form_v_abc(nO,nV,c,b,a,t1,X_oovv,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
|
||||
!$OMP DO
|
||||
call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba)
|
||||
do i = 1, nO
|
||||
do j = 1, nO
|
||||
do k = 1, nO
|
||||
delta = 1d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
|
||||
!energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c)) !delta_ooovvv(i,j,k,a,b,c)
|
||||
e = e + (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k))&
|
||||
* (V_abc(i,j,k) - V_cba(i,j,k)) * delta
|
||||
* V_abc(i,j,k) * delta
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
!$OMP CRITICAL
|
||||
energy = energy + e
|
||||
!$OMP END CRITICAL
|
||||
!$OMP END PARALLEL
|
||||
enddo
|
||||
enddo
|
||||
call wall_time(tb)
|
||||
write(*,'(F12.2,A5,F12.2,A2)') dble(i)/dble(nO)*100d0, '% in ', tb - ta, ' s'
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
energy = energy / 3d0
|
||||
deallocate(W_abc,V_abc,W_cab,W_bca,W_cba)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
deallocate(W_abc,V_abc,W_cab,V_cba,W_bca,X_vovv,X_ooov,T_voov,T_oovv)
|
||||
!deallocate(V,W)
|
||||
energy = energy / 3.d0
|
||||
|
||||
deallocate(X_vovv,X_ooov,T_voov,T_oovv)
|
||||
end
|
||||
|
||||
|
||||
@ -233,7 +229,7 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
|
||||
call dgemm('T','N', nO, nO*nO, nO, -1.d0, &
|
||||
T_oovv(1,1,a,c), nO, X(1,1,1,1), nO, 1.d0, W_abc, nO)
|
||||
|
||||
! - X_ooov(l,i,j,b) * T_oovv(l,k,c,a) : ij k
|
||||
! - X_ooov(l,i,j,b) * T_oovv(l,k,c,a) : ij k
|
||||
|
||||
call dgemm('T','N', nO*nO, nO, nO, -1.d0, &
|
||||
X_ooov(1,1,1,b), nO, T_oovv(1,1,c,a), nO, 1.d0, W_abc, nO*nO)
|
||||
@ -261,31 +257,34 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(X,W_ikj)
|
||||
end
|
||||
|
||||
|
||||
! V_abc
|
||||
|
||||
subroutine form_v_abc(nO,nV,a,b,c,T_ov,X_oovv,W,V)
|
||||
subroutine form_v_abc(nO,nV,a,b,c,T_ov,X_oovv,W_abc,V_abc,W_cba)
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: nO,nV,a,b,c
|
||||
!double precision, intent(in) :: t1(nO,nV)
|
||||
double precision, intent(in) :: T_ov(nO,nV)
|
||||
double precision, intent(in) :: X_oovv(nO,nO,nV,nV)
|
||||
double precision, intent(in) :: W(nO,nO,nO)
|
||||
double precision, intent(out) :: V(nO,nO,nO)
|
||||
double precision, intent(in) :: W_abc(nO,nO,nO), W_cba(nO,nO,nO)
|
||||
double precision, intent(out) :: V_abc(nO,nO,nO)
|
||||
|
||||
integer :: i,j,k
|
||||
|
||||
do k = 1, nO
|
||||
do j = 1, nO
|
||||
do i = 1, nO
|
||||
V(i,j,k) = W(i,j,k) &
|
||||
V_abc(i,j,k) = W_abc(i,j,k) - W_cba(i,j,k) &
|
||||
+ X_oovv(j,k,b,c) * T_ov(i,a) &
|
||||
+ X_oovv(i,k,a,c) * T_ov(j,b) &
|
||||
+ X_oovv(i,j,a,b) * T_ov(k,c)
|
||||
+ X_oovv(i,j,a,b) * T_ov(k,c) &
|
||||
- X_oovv(j,k,b,a) * T_ov(i,c) &
|
||||
- X_oovv(i,k,c,a) * T_ov(j,b) &
|
||||
- X_oovv(i,j,c,b) * T_ov(k,a)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
Loading…
Reference in New Issue
Block a user