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Full dgemm in ccsd_t_space_orb_abc.irp.f

This commit is contained in:
Anthony Scemama 2023-05-13 21:25:49 +02:00
parent ca5857ac36
commit 1c0141d9a2

View File

@ -162,78 +162,97 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
double precision, intent(out) :: W_abc(nO,nO,nO)
integer :: l,i,j,k,d
double precision, allocatable, dimension(:,:,:) :: W_ikj, X
double precision, allocatable, dimension(:,:,:) :: W_ikj
double precision, allocatable :: X(:,:,:,:)
allocate(W_ikj(nO,nO,nO))
allocate(X(nV,nO,nO))
allocate(X(nV,nO,nO,2))
W_abc = 0.d0
W_ikj = 0.d0
do k=1,nO
do i=1,nO
do d=1,nV
X(d,i,k,1) = T_voov(d,k,i,c)
! X(d,i,j,2) = T_voov(d,j,i,b)
X(d,i,k,2) = T_voov(d,k,i,b)
! X(d,j,k,1) = T_voov(d,k,j,c)
enddo
enddo
enddo
! X_vovv(d,i,c,a) * T_voov(d,j,k,b) : i jk
call dgemm('T','N', nO, nO*nO, nV, 1.d0, &
X_vovv(1,1,c,a), nV, T_voov(1,1,1,b), nV, 0.d0, W_abc, nO)
! T_voov(d,i,j,a) * X_vovv(d,k,b,c) : ij k
call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
T_voov(1,1,1,a), nV, X_vovv(1,1,b,c), nV, 1.d0, W_abc, nO*nO)
! T_voov(d,k,i,c) * X_vovv(d,j,a,b) : ki j
!$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,k,d)
do k=1,nO
do i=1,nO
do d=1,nV
X(d,i,k) = T_voov(d,k,i,c)
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
X(1,1,1), nV, X_vovv(1,1,a,b), nV, 0.d0, W_ikj, nO*nO)
! X_vovv(d,k,a,c) * T_voov(d,j,i,b) : k ji
!$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,k,d)
do j=1,nO
do i=1,nO
do d=1,nV
X(d,i,j) = T_voov(d,j,i,b)
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
X(1,1,1), nV, X_vovv(1,1,a,c), nV, 1.d0, W_abc, nO*nO)
X(1,1,1,2), nV, X_vovv(1,1,a,c), nV, 1.d0, W_abc, nO*nO)
! X_vovv(d,i,b,a) * T_voov(d,k,j,c) : i kj
call dgemm('T','N', nO, nO*nO, nV, 1.d0, &
X_vovv(1,1,b,a), nV, X(1,1,1,1), nV, 1.d0, W_abc, nO)
! T_voov(d,k,i,c) * X_vovv(d,j,a,b) : ki j
call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
X(1,1,1,1), nV, X_vovv(1,1,a,b), nV, 0.d0, W_ikj, nO*nO)
! T_voov(d,i,k,a) * X_vovv(d,j,c,b) : ik j
call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
T_voov(1,1,1,a), nV, X_vovv(1,1,c,b), nV, 1.d0, W_ikj, nO*nO)
! X_vovv(d,i,b,a) * T_voov(d,k,j,c) : i kj
!$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,k,d)
deallocate(X)
allocate(X(nO,nO,nO,2))
do k=1,nO
do j=1,nO
do d=1,nV
X(d,j,k) = T_voov(d,k,j,c)
do l=1,nO
X(l,j,k,1) = X_ooov(l,k,j,b)
! X(l,i,j,2) = X_ooov(l,j,i,a)
X(l,j,k,2) = X_ooov(l,k,j,a)
! X(l,i,k,2) = X_ooov(l,k,i,a)
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N', nO, nO*nO, nV, 1.d0, &
X_vovv(1,1,b,a), nV, X(1,1,1), nV, 1.d0, W_abc, nO)
! - T_oovv(l,i,a,b) * X_ooov(l,j,k,c) : i jk
! - T_oovv(l,i,a,c) * X_ooov(l,k,j,b) : i kj
! - T_oovv(l,k,c,a) * X_ooov(l,i,j,b) : k ij
! - T_oovv(l,k,c,b) * X_ooov(l,j,i,a) : k ji
! - T_oovv(l,j,b,c) * X_ooov(l,k,i,a) : j ki
! - T_oovv(l,j,b,a) * X_ooov(l,i,k,c) : j ik
call dgemm('T','N', nO, nO*nO, nO, -1.d0, &
T_oovv(1,1,a,b), nO, X_ooov(1,1,1,c), nO, 1.d0, W_abc, nO)
! - T_oovv(l,i,a,c) * X_ooov(l,k,j,b) : i kj
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
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)
! - X_ooov(l,j,i,a) * T_oovv(l,k,c,b) : ji k
call dgemm('T','N', nO*nO, nO, nO, -1.d0, &
X(1,1,1,2), nO, T_oovv(1,1,c,b), nO, 1.d0, W_abc, nO*nO)
! - X_ooov(l,k,i,a) * T_oovv(l,j,b,c) : ki j
call dgemm('T','N', nO*nO, nO, nO, -1.d0, &
X(1,1,1,2), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj, nO*nO)
! - X_ooov(l,i,k,c) * T_oovv(l,j,b,a) : ik j
call dgemm('T','N', nO*nO, nO, nO, -1.d0, &
X_ooov(1,1,1,c), nO, T_oovv(1,1,b,a), nO, 1.d0, W_ikj, nO*nO)
!$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,j,k)
do k=1,nO
do j=1,nO
do i=1,nO
@ -241,33 +260,6 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc) &
!$OMP PRIVATE(i,j,k,d,l) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(3)
do k = 1, nO
do j = 1, nO
do i = 1, nO
do l = 1, nO
W_abc(i,j,k) = W_abc(i,j,k) &
- T_oovv(l,i,a,b) * X_ooov(l,j,k,c) &
- T_oovv(l,i,a,c) * X_ooov(l,k,j,b) & ! bc kj
- T_oovv(l,k,c,a) * X_ooov(l,i,j,b) & ! prev ac ik
- T_oovv(l,k,c,b) * X_ooov(l,j,i,a) & ! prev ab ij
- T_oovv(l,j,b,c) * X_ooov(l,k,i,a) & ! prev bc kj
- T_oovv(l,j,b,a) * X_ooov(l,i,k,c) ! prev ac ik
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end
@ -287,15 +279,9 @@ implicit none
integer :: i,j,k
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,a,b,c,T_ov,X_oovv,W,V) &
!$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_oovv(j,k,b,c) * T_ov(i,a) &
+ X_oovv(i,k,a,c) * T_ov(j,b) &
@ -303,8 +289,6 @@ implicit none
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end