save complex 1rdm

src/aux_quantities/EZFIO.cfg

@@ -37,4 +37,31 @@ doc: Beta one body density matrix on the |AO| basis computed with the wave funct
 type: double precision 
 size: (ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)
 
+[data_one_e_dm_alpha_mo_complex]
+interface: ezfio, provider
+doc: Alpha one body density matrix on the |MO| basis computed with the wave function
+type: double precision 
+size: (2,mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
+
+
+[data_one_e_dm_beta_mo_complex]
+interface: ezfio, provider
+doc: Beta one body density matrix on the |MO| basis computed with the wave function
+type: double precision 
+size: (2,mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
+
+
+[data_one_e_dm_alpha_ao_complex]
+interface: ezfio, provider
+doc: Alpha one body density matrix on the |AO| basis computed with the wave function
+type: double precision 
+size: (2,ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)
+
+
+[data_one_e_dm_beta_ao_complex]
+interface: ezfio, provider
+doc: Beta one body density matrix on the |AO| basis computed with the wave function
+type: double precision 
+size: (2,ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)
+
 

src/tools/save_one_e_dm_cplx.irp.f

@@ -0,0 +1,27 @@
+program save_one_e_dm_cplx
+  implicit none
+ BEGIN_DOC
+! Program that computes the one body density on the |MO| and |AO| basis
+! for $\alpha$ and $\beta$ electrons from the wave function
+! stored in the |EZFIO| directory, and then saves it into the
+! :ref:`module_aux_quantities`.
+!
+! Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo_complex`
+! and :option:`aux_quantities data_one_e_dm_beta_mo_complex` (and the corresponding for |AO|)
+ END_DOC
+  read_wf = .True.
+  touch read_wf
+  call routine_save_one_e_dm_cplx
+
+end
+
+subroutine routine_save_one_e_dm_cplx
+ implicit none
+ BEGIN_DOC
+ ! routine called by :c:func:`save_one_e_dm_cplx`
+ END_DOC
+ call ezfio_set_aux_quantities_data_one_e_dm_alpha_mo_complex(one_e_dm_mo_alpha_complex)
+ call ezfio_set_aux_quantities_data_one_e_dm_beta_mo_complex(one_e_dm_mo_beta_complex)
+ call ezfio_set_aux_quantities_data_one_e_dm_alpha_ao_complex(one_e_dm_ao_alpha_complex)
+ call ezfio_set_aux_quantities_data_one_e_dm_beta_ao_complex(one_e_dm_ao_beta_complex)
+end