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save complex 1rdm
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@ -37,4 +37,31 @@ doc: Beta one body density matrix on the |AO| basis computed with the wave funct
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type: double precision
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type: double precision
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size: (ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)
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size: (ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)
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[data_one_e_dm_alpha_mo_complex]
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interface: ezfio, provider
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doc: Alpha one body density matrix on the |MO| basis computed with the wave function
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type: double precision
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size: (2,mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
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[data_one_e_dm_beta_mo_complex]
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interface: ezfio, provider
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doc: Beta one body density matrix on the |MO| basis computed with the wave function
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type: double precision
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size: (2,mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
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[data_one_e_dm_alpha_ao_complex]
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interface: ezfio, provider
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doc: Alpha one body density matrix on the |AO| basis computed with the wave function
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type: double precision
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size: (2,ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)
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[data_one_e_dm_beta_ao_complex]
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interface: ezfio, provider
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doc: Beta one body density matrix on the |AO| basis computed with the wave function
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type: double precision
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size: (2,ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)
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27
src/tools/save_one_e_dm_cplx.irp.f
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27
src/tools/save_one_e_dm_cplx.irp.f
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@ -0,0 +1,27 @@
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program save_one_e_dm_cplx
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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_complex`
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! and :option:`aux_quantities data_one_e_dm_beta_mo_complex` (and the corresponding for |AO|)
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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_cplx
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end
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subroutine routine_save_one_e_dm_cplx
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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_cplx`
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END_DOC
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call ezfio_set_aux_quantities_data_one_e_dm_alpha_mo_complex(one_e_dm_mo_alpha_complex)
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call ezfio_set_aux_quantities_data_one_e_dm_beta_mo_complex(one_e_dm_mo_beta_complex)
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call ezfio_set_aux_quantities_data_one_e_dm_alpha_ao_complex(one_e_dm_ao_alpha_complex)
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call ezfio_set_aux_quantities_data_one_e_dm_beta_ao_complex(one_e_dm_ao_beta_complex)
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end
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