minor changes

TODO

@@ -22,6 +22,8 @@
 
 # User doc:
 
+  * Videos: 
+    +) RHF
   * Renvoyer a la doc des modules : c'est pour les programmeurs au depart!
   * Mettre le mp2 comme exercice
 

docs/source/intro/intro.rst

@@ -20,7 +20,7 @@ From the **user** point of view, the |qp| proposes a stand-alone path
 to use optimized selected configuration interaction |sCI| based on the 
 |CIPSI| algorithm that can efficiently reach near-full configuration interaction 
 |FCI| quality for relatively large systems (see for instance :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018,Garniron_2017.2,Loos_2018,Garniron_2018,Giner2018Oct`). 
-To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart. 
+To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`. 
 
 
 The main goal is the development of selected configuration interaction |sCI|

docs/source/programmers_guide/index_providers.rst

@@ -248,11 +248,8 @@ Index of Providers
 * :c:data:`generators_bitmask_restart`
 * :c:data:`gga_sr_type_functionals`
 * :c:data:`gga_type_functionals`
-<<<<<<< HEAD
-=======
 * :c:data:`give_polynom_mult_center_mono_elec_erf`
 * :c:data:`give_polynom_mult_center_mono_elec_erf_opt`
->>>>>>> c297dbef83fb10c92ec048d3f0ecd9f6a93624c8
 * :c:data:`grad_aos_dsr_vc_alpha_pbe_w`
 * :c:data:`grad_aos_dsr_vc_beta_pbe_w`
 * :c:data:`grad_aos_dsr_vx_alpha_pbe_w`
@@ -1136,6 +1133,7 @@ Index of Subroutines/Functions
 * :c:func:`perturb_buffer_by_mono_dummy`
 * :c:func:`perturb_buffer_by_mono_epstein_nesbet`
 * :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2`
+* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag`
 * :c:func:`perturb_buffer_by_mono_h_core`
 * :c:func:`perturb_buffer_by_mono_moller_plesset`
 * :c:func:`perturb_buffer_by_mono_moller_plesset_general`
@@ -1143,12 +1141,14 @@ Index of Subroutines/Functions
 * :c:func:`perturb_buffer_dummy`
 * :c:func:`perturb_buffer_epstein_nesbet`
 * :c:func:`perturb_buffer_epstein_nesbet_2x2`
+* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
 * :c:func:`perturb_buffer_h_core`
 * :c:func:`perturb_buffer_moller_plesset`
 * :c:func:`perturb_buffer_moller_plesset_general`
 * :c:func:`perturb_buffer_qdpt`
 * :c:func:`primitive_value`
 * :c:func:`print_det`
+* :c:func:`print_e_conv`
 * :c:func:`print_extrapolated_energy`
 * :c:func:`print_generators_bitmasks_holes`
 * :c:func:`print_generators_bitmasks_holes_for_one_generator`
@@ -1166,6 +1166,7 @@ Index of Subroutines/Functions
 * :c:func:`pt2_dummy`
 * :c:func:`pt2_epstein_nesbet`
 * :c:func:`pt2_epstein_nesbet_2x2`
+* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag`
 * :c:func:`pt2_find_sample`
 * :c:func:`pt2_find_sample_lr`
 * :c:func:`pt2_h_core`

docs/source/users_guide/quickstart.rst

@@ -4,7 +4,7 @@ Quick-start guide
 
 This tutorial should teach you everything you need to get started with
 the the basics of the |qp|. 
-As an example, we will run a |CIPSI| calculation on the HCN molecule in the 631-G basis set.
+As an example, we will run a frozen core |CIPSI| calculation on the HCN molecule in the 631-G basis set.
 
 
 Demo video

src/mo_basis/track_orb.irp.f

@@ -47,11 +47,9 @@ subroutine reorder_active_orb
 
  double precision :: x
  integer :: i1,i2
- print*, 'swapping the active MOs'
  do j = 1, n_act_orb
   i1 = list_act(j)
   i2 = index_active_orb(j)
-  print*, i1,i2
   do i=1,ao_num
     x = mo_coef(i,i1)
     mo_coef(i,i1) = mo_coef(i,i2)