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Removed vvov
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This commit is contained in:
Anthony Scemama 2023-07-10 23:32:43 +02:00
parent b4a2e9bd76
commit 326dbe7740
1 changed files with 19 additions and 7 deletions
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26
src/ccsd/ccsd_space_orb_sub_chol.irp.f
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@ -1409,11 +1409,23 @@ subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
t1 , size(t1,1), &
1d0, K1 , size(K1,1) * size(K1,2) * size(K1,3))
call dgemm('N','N',nO,nV*nO*nV,nV, &
1d0, t1 , size(t1,1), &
v_vvov, size(v_vvov,1), &
1d0, K1 , size(K1,1))
double precision, allocatable :: K1tmp(:,:,:,:), t1v(:,:,:)
allocate(K1tmp(nO,nO,nV,nV), t1v(cholesky_ao_num,nO,nO))
! call dgemm('N','N',nO,nV*nO*nV,nV, &
! 1d0, t1 , size(t1,1), &
! v_vvov, size(v_vvov,1), &
! 1d0, K1 , size(K1,1))
call dgemm('N','T', cholesky_ao_num*nO, nO, nV, 1.d0, &
cc_space_v_ov_chol, cholesky_ao_num*nO, t1, nO, 0.d0, &
t1v, cholesky_ao_num*nO)
call dgemm('T','N', nO*nO, nV*nV, cholesky_ao_num, 1.d0, &
t1v, cholesky_ao_num, cc_space_v_vv_chol, cholesky_ao_num, 0.d0, &
K1tmp, nO*nO)
deallocate(t1v)
! Y(u,beta,b,j) * X(b,j,a,i) = Z(u,beta,a,i)
call dgemm('N','N',nV*nO,nO*nV,nV*nO, &
1d0, Y, size(Y,1) * size(Y,2), &
@ -1421,7 +1433,7 @@ subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
0d0, Z, size(Z,1) * size(Z,2))
!$omp parallel &
!$omp shared(nO,nV,K1,Z) &
!$omp shared(nO,nV,K1,Z,K1tmp) &
!$omp private(i,beta,a,u) &
!$omp default(none)
!$omp do
@ -1429,7 +1441,7 @@ subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
do i = 1, nO
do a = 1, nV
do u = 1, nO
K1(u,a,i,beta) = K1(u,a,i,beta) + Z(u,beta,a,i)
K1(u,a,i,beta) = K1(u,a,i,beta) + K1tmp(u,i,a,beta) + Z(u,beta,a,i)
enddo
enddo
enddo
@ -1437,6 +1449,6 @@ subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
!$omp end do
!$omp end parallel
deallocate(X,Y,Z)
deallocate(K1tmp,X,Y,Z)
end