31 lines
1.1 KiB
Fortran
31 lines
1.1 KiB
Fortran
program save_one_e_dm
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implicit none
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BEGIN_DOC
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! Program that computes the one body density on the |MO| and |AO| basis
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! for $\alpha$ and $\beta$ electrons from the wave function
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! stored in the |EZFIO| directory, and then saves it into the
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! :ref:`module_aux_quantities`.
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!
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! Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo`
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! and :option:`aux_quantities data_one_e_dm_beta_mo` (and the corresponding for |AO|)
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! will automatically ! read this density in the next calculation.
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! This can be used to perform damping on the density in |RSDFT| calculations (see
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! :ref:`module_density_for_dft`).
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END_DOC
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read_wf = .True.
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touch read_wf
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call routine_save_one_e_dm
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end
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subroutine routine_save_one_e_dm
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implicit none
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BEGIN_DOC
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! routine called by :c:func:`save_one_e_dm`
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END_DOC
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call ezfio_set_aux_quantities_data_one_e_dm_alpha_mo(one_e_dm_mo_alpha)
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call ezfio_set_aux_quantities_data_one_e_dm_beta_mo(one_e_dm_mo_beta)
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call ezfio_set_aux_quantities_data_one_e_dm_alpha_ao(one_e_dm_ao_alpha)
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call ezfio_set_aux_quantities_data_one_e_dm_beta_ao(one_e_dm_ao_beta)
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end
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