added the definition of the input density in the AO basis

src/aux_quantities/EZFIO.cfg

@@ -24,3 +24,17 @@ type: double precision
 size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
 
 
+[data_one_e_dm_alpha_ao]
+interface: ezfio, provider
+doc: Alpha one body density matrix on the |AO| basis computed with the wave function
+type: double precision 
+size: (ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)
+
+
+[data_one_e_dm_beta_ao]
+interface: ezfio, provider
+doc: Beta one body density matrix on the |AO| basis computed with the wave function
+type: double precision 
+size: (ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)
+
+

src/density_for_dft/density_for_dft.irp.f

@@ -9,6 +9,8 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_s
   one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo + damping_for_rs_dft * delta_alpha
  else if (density_for_dft .EQ. "input_density")then
   one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo
+ else if (density_for_dft .EQ. "input_density_ao")then
+  call ao_to_mo(data_one_e_dm_alpha_mo,size(data_one_e_dm_alpha_mo,1),one_e_dm_mo_alpha_for_dft,size(one_e_dm_mo_alpha_for_dft,1))
  else if (density_for_dft .EQ. "WFT")then
   provide mo_coef
   one_e_dm_mo_alpha_for_dft = one_e_dm_mo_alpha
@@ -58,6 +60,8 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
   one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo + damping_for_rs_dft * delta_beta
  else if (density_for_dft .EQ. "input_density")then
   one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo
+ else if (density_for_dft .EQ. "input_density_ao")then
+  call ao_to_mo(data_one_e_dm_beta_mo,size(data_one_e_dm_beta_mo,1),one_e_dm_mo_beta_for_dft,size(one_e_dm_mo_beta_for_dft,1))
  else if (density_for_dft .EQ. "WFT")then
   provide mo_coef
   one_e_dm_mo_beta_for_dft = one_e_dm_mo_beta
@@ -119,16 +123,22 @@ END_PROVIDER
 
  one_e_dm_alpha_ao_for_dft = 0.d0
  one_e_dm_beta_ao_for_dft = 0.d0
- do istate = 1, N_states
+
-  call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft(1,1,istate), &
+ if (density_for_dft .EQ. "input_density_ao")then
-                            size(one_e_dm_mo_alpha_for_dft,1),     &
+  one_e_dm_alpha_ao_for_dft = data_one_e_dm_alpha_ao 
-                            one_e_dm_alpha_ao_for_dft(1,1,istate), &
+  one_e_dm_beta_ao_for_dft = data_one_e_dm_beta_ao 
-                            size(one_e_dm_alpha_ao_for_dft,1) )
+ else
-  call mo_to_ao_no_overlap( one_e_dm_mo_beta_for_dft(1,1,istate), &
+  do istate = 1, N_states
-                            size(one_e_dm_mo_beta_for_dft,1),     &
+   call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft(1,1,istate), &
-                            one_e_dm_beta_ao_for_dft(1,1,istate), &
+                             size(one_e_dm_mo_alpha_for_dft,1),     &
-                            size(one_e_dm_beta_ao_for_dft,1) )
+                             one_e_dm_alpha_ao_for_dft(1,1,istate), &
- enddo
+                             size(one_e_dm_alpha_ao_for_dft,1) )
+   call mo_to_ao_no_overlap( one_e_dm_mo_beta_for_dft(1,1,istate), &
+                             size(one_e_dm_mo_beta_for_dft,1),     &
+                             one_e_dm_beta_ao_for_dft(1,1,istate), &
+                             size(one_e_dm_beta_ao_for_dft,1) )
+  enddo
+ endif
 
 END_PROVIDER
 

src/tools/save_one_e_dm.irp.f

@@ -1,15 +1,15 @@
 program save_one_e_dm
   implicit none
  BEGIN_DOC
-! Program that computes the one body density on the |MO| basis
+! 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`
-! and :option:`aux_quantities data_one_e_dm_beta_mo` will automatically
+! and :option:`aux_quantities data_one_e_dm_beta_mo` (and the corresponding for |AO|)
-! read this density in the next calculation. This can be used to perform
+! will automatically ! read this density in the next calculation. 
-! damping on the density in |RSDFT| calculations (see
+! This can be used to perform damping on the density in |RSDFT| calculations (see
 ! :ref:`module_density_for_dft`).
  END_DOC
   read_wf = .True.
@@ -25,4 +25,6 @@ subroutine routine_save_one_e_dm
  END_DOC
  call ezfio_set_aux_quantities_data_one_e_dm_alpha_mo(one_e_dm_mo_alpha)
  call ezfio_set_aux_quantities_data_one_e_dm_beta_mo(one_e_dm_mo_beta)
+ call ezfio_set_aux_quantities_data_one_e_dm_alpha_ao(one_e_dm_ao_alpha)
+ call ezfio_set_aux_quantities_data_one_e_dm_beta_ao(one_e_dm_ao_beta)
 end