subroutine save_mos implicit none double precision, allocatable :: buffer(:,:) integer :: i,j call system('$QPACKAGE_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename)) call ezfio_set_mo_basis_mo_label(mo_label) allocate ( buffer(ao_num,mo_tot_num) ) buffer = 0.d0 do j = 1, mo_tot_num do i = 1, ao_num buffer(i,j) = mo_coef(i,j) enddo enddo call ezfio_set_mo_basis_mo_coef(buffer) deallocate (buffer) end subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label) implicit none integer,intent(in) :: n,m character*(64), intent(in) :: label double precision, intent(in) :: matrix(n,m) double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:) !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R if (m /= mo_tot_num) then print *, irp_here, ': Error : m/= mo_tot_num' endif allocate(R(n,m)) allocate(mo_coef_new(ao_num_align,m),eigvalues(m)) mo_coef_new = mo_coef call lapack_diag(eigvalues,R,matrix,size(matrix,1),size(matrix,2)) integer :: i do i = 1, m print*,'eigvalues(i) = ',eigvalues(i) enddo call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1)) deallocate(mo_coef_new,R,eigvalues) mo_label = label SOFT_TOUCH mo_coef mo_label end