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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable

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Abdallah Ammar 2024-08-03 18:11:29 +02:00
commit e20d44c6af
1 changed files with 16 additions and 0 deletions
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16
plugins/local/tc_int/deb_tc_int_cuda.irp.f
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@ -311,6 +311,22 @@ subroutine deb_int_2e_ao_gpu()
print *, ' absolute accuracy on int_2e_ao (%) =', 100.d0 * err_tot / nrm_tot 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) deallocate(int_fct_long_range, grad1_u12, c_mat)