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Added dgemm in ccsd_t_space_orb_abc.irp.f

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Anthony Scemama 2023-05-13 15:34:16 +02:00
parent 6289508c1e
commit ca5857ac36
1 changed files with 79 additions and 13 deletions
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92
src/ccsd/ccsd_t_space_orb_abc.irp.f
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@ -162,7 +162,86 @@ 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
allocate(W_ikj(nO,nO,nO))
allocate(X(nV,nO,nO))
W_abc = 0.d0
W_ikj = 0.d0
! 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)
! 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
!$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,k,d)
do k=1,nO
do j=1,nO
do d=1,nV
X(d,j,k) = T_voov(d,k,j,c)
enddo
enddo
enddo
!$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
!$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,j,k)
do k=1,nO
do j=1,nO
do i=1,nO
W_abc(i,j,k) = W_abc(i,j,k) + W_ikj(i,k,j)
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc) &
@ -173,18 +252,6 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
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_vovv(d,i,b,a) * T_voov(d,k,j,c) &
+ X_vovv(d,i,c,a) * T_voov(d,j,k,b) &
+ X_vovv(d,k,a,c) * T_voov(d,j,i,b) &
+ X_vovv(d,k,b,c) * T_voov(d,i,j,a) &
+ X_vovv(d,j,c,b) * T_voov(d,i,k,a) &
+ X_vovv(d,j,a,b) * T_voov(d,k,i,c)
enddo
do l = 1, nO
W_abc(i,j,k) = W_abc(i,j,k) &
@ -202,7 +269,6 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
!$OMP END DO
!$OMP END PARALLEL
end