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26 lines
842 B
Fortran
26 lines
842 B
Fortran
program save_one_e_dm
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implicit none
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BEGIN_DOC
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! programs that computes the one body density on the mo basis for alpha and beta electrons
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! from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
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!
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! Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation.
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!
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! This can be used to perform damping on the density in RS-DFT calculation (see the density_for_dft module).
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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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end
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