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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-08 08:57:19 +02:00

Better parallelism in (T)

This commit is contained in:
Anthony Scemama 2023-05-13 21:48:04 +02:00
parent 1c0141d9a2
commit 2ff4e61c9e

View File

@ -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