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Fix 1 -> 1.d0 in CCSD DIIS

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This commit is contained in:
Yann Damour 2024-09-27 15:39:01 +02:00
parent efcd7420ba
commit cd65662fe2
1 changed files with 4 additions and 4 deletions
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8
src/utils_cc/diis.irp.f
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@ -53,10 +53,10 @@ subroutine diis_cc(all_err,all_t,sze,m,iter,t)
!$OMP END PARALLEL
do i = 1, m_iter
B(i,m_iter+1) = -1
B(i,m_iter+1) = -1.d0
enddo
do j = 1, m_iter
B(m_iter+1,j) = -1
B(m_iter+1,j) = -1.d0
enddo
! Debug
!print*,'B'
@ -493,7 +493,7 @@ subroutine update_t_ccsd_diis_v3(nO,nV,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err,all_t
do i = 1, nO*nV
tmp(i) = t1(i)
enddo
!$OMP END DO NOWAIT
!$OMP END DO
!$OMP DO
do i = 1, nO*nO*nV*nV
tmp(i+nO*nV) = t2(i)
@ -515,7 +515,7 @@ subroutine update_t_ccsd_diis_v3(nO,nV,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err,all_t
do i = 1, nO*nV
t1(i) = tmp(i)
enddo
!$OMP END DO NOWAIT
!$OMP END DO
!$OMP DO
do i = 1, nO*nO*nV*nV
t2(i) = tmp(i+nO*nV)