diff --git a/src/Hartree_Fock/diagonalize_fock.irp.f b/src/Hartree_Fock/diagonalize_fock.irp.f index d2e6d538..9a396055 100644 --- a/src/Hartree_Fock/diagonalize_fock.irp.f +++ b/src/Hartree_Fock/diagonalize_fock.irp.f @@ -1,4 +1,4 @@ - BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_num) ] + BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ] &BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ] implicit none BEGIN_DOC @@ -26,7 +26,7 @@ lwork = -1 liwork = -1 - call dsygvd(1,'v','u',mo_tot_num,F,size(F,1),S,size(S,1),& + call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),& diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info) if (info /= 0) then @@ -38,14 +38,14 @@ deallocate(work,iwork) allocate(work(lwork), iwork(liwork) ) - call dsygvd(1,'v','u',mo_tot_num,F,size(F,1),S,size(S,1),& + call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),& diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info) if (info /= 0) then print *, irp_here//' failed' stop 1 endif - do j=1,ao_num + do j=1,mo_tot_num do i=1,ao_num eigenvectors_Fock_matrix_mo(i,j) = F(i,j) enddo