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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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commit
e20d44c6af
@ -311,6 +311,22 @@ subroutine deb_int_2e_ao_gpu()
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print *, ' absolute accuracy on int_2e_ao (%) =', 100.d0 * err_tot / nrm_tot
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! ---
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print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
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call ezfio_set_work_empty(.False.)
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write(11) int2_grad1_u12_ao_gpu(:,:,:,1:3)
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close(11)
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print*, ' Saving tc_int_2e_ao in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="write")
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call ezfio_set_work_empty(.False.)
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do k = 1, ao_num
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write(11) int_2e_ao_gpu(:,:,:,k)
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enddo
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close(11)
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! ---
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deallocate(int_fct_long_range, grad1_u12, c_mat)
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