diff --git a/plugins/local/tc_int/deb_tc_int_cuda.irp.f b/plugins/local/tc_int/deb_tc_int_cuda.irp.f index a080666e..75e3b4fe 100644 --- a/plugins/local/tc_int/deb_tc_int_cuda.irp.f +++ b/plugins/local/tc_int/deb_tc_int_cuda.irp.f @@ -311,6 +311,22 @@ subroutine deb_int_2e_ao_gpu() print *, ' absolute accuracy on int_2e_ao (%) =', 100.d0 * err_tot / nrm_tot + ! --- + + print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao' + open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write") + call ezfio_set_work_empty(.False.) + write(11) int2_grad1_u12_ao_gpu(:,:,:,1:3) + close(11) + + print*, ' Saving tc_int_2e_ao in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot' + open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="write") + call ezfio_set_work_empty(.False.) + do k = 1, ao_num + write(11) int_2e_ao_gpu(:,:,:,k) + enddo + close(11) + ! --- deallocate(int_fct_long_range, grad1_u12, c_mat)