changed the doc

docs/source/modules/determinants.rst

@@ -37,6 +37,12 @@ EZFIO parameters
 
     Default: 1000000
 
+.. option:: n_det_print_wf
+
+    Maximum number of determinants to be printed with the program print_wf
+
+    Default: 10000
+
 .. option:: n_det_max_full
 
     Maximum number of determinants where |H| is fully diagonalized

docs/source/programmers_guide/index_providers.rst

@@ -402,6 +402,7 @@ Index of Providers
 * :c:data:`n_det_max`
 * :c:data:`n_det_max_full`
 * :c:data:`n_det_non_cas`
+* :c:data:`n_det_print_wf`
 * :c:data:`n_det_selectors`
 * :c:data:`n_double_exc_bitmasks`
 * :c:data:`n_double_selectors`

docs/source/users_guide/quickstart.rst

@@ -105,7 +105,7 @@ We will now use the |CIPSI| algorithm to estimate the |FCI| energy.
 
 .. code::
 
-    qp_run fci hcn
+    qp_run fci hcn | tee hcn.fci.out 
 
 
 The program will start with a single determinant and will iteratively:
@@ -122,6 +122,15 @@ The program will start with a single determinant and will iteratively:
 By default, the program will stop when more than one million determinants have
 entered in the internal space, or when the |PT2| energy is below :math:`10^{-4}`.
 
+To have a pictural illustration of the convergence of the |CIPSI| algorithm, just run 
+
+.. code::
+
+    qp_e_conv_fci hcn.fci.out
+
+This will create the files "hcn.fci.out.conv" containing the data of the convergence of the energy, together with "hcn.fci.out.conv.eps" which is obtained from the gnuplot plot file "hcn.fci.out.conv.plt". 
+
+
 The estimated |FCI| energy of HCN is ``-93.0501`` au.
 
 .. seealso:: 
@@ -152,27 +161,62 @@ These orbitals are in general known to be better than the usual |RHF| |MOs| as t
     qp_run save_natorb hcn
 
 
+Hands on
+========
+
+.. important::
+
+   As the |MOs| are changed, for the sake of coherence of future calculations, the save_natorb program 
+   automatically removes the current wave function stored in the |EZFIO| database and replace 
+   it by a single Slater determinant. 
+
+
+Then, you can run another |CIPSI| calculation to see how the use of natural orbital affect the convergence of the algorithm. For instance: 
+
+.. code::
+
+    qp_run fci hcn | tee hcn.fci_natorb.out 
+
+and then
+
+.. code::
+
+    qp_e_conv_fci hcn.fci_natorb.out
+
 
 Printing the near |FCI| wave function 
 -------------------------------------
 
 Once obtained the near |FCI| energy, one can also take a closer look at the wave function stored in the |EZFIO| database. 
-If the wave function contains less than :math:`10^4` determinants, you can directly read it with the :ref:`qp_edit` command. Just run 
+If the wave function contains less than :math:`10^4` determinants, you can directly read it with the 
+:ref:`qp_edit` command. Just run 
+
+.. code::
+
+    qp_edit hcn
 
 
+and then look for "hand" when you are in the :ref:`qp_edit` mode. If the research is negative, 
+then it means that the wave function stored in the |EZFIO| database is too large to be edited in :ref:`qp_edit` mode. 
+An alternative is to use the :command:`print_wf` command: 
+
+.. code::
+
+    qp_run print_wf hcn | tee hcn.fci_natorb.wf
+
+This program will, by default, print out the first :math:`10^4` determinants whatever the size of the wave function stored in the |EZFIO| folder. If you want to change the number of printed Slater determinants, just change the :option:`determinants n_det_print_wf` keyword. 
 
 
 The Range Separated Hybrids
 ---------------------------
 
-One can also starts the |FCI| calculation with another type of |MOs|, for instance the 
+TODO 
 
 
 .. important:: TODO
 
   .. include:: /work.rst
 
-  * Natural orbitals
   * Parameters for Hartree-Fock
   * Parameters for Davidson
   * Running in parallel

scripts/qp_e_conv_fci

@@ -63,3 +63,5 @@ set ylabel "Total Energy (a.u.)"
 plot "$out" w lp title "E_{var}", "$out" u 1:3:4 w errorlines title "E_{var} + PT2"
 
 EOF
+
+gnuplot ${out}.plt

src/determinants/EZFIO.cfg

@@ -4,6 +4,12 @@ doc: Maximum number of determinants in the wave function
 interface: ezfio,provider,ocaml
 default: 1000000
 
+[n_det_print_wf]
+type: Det_number_max
+doc: Maximum number of determinants to be printed with the program print_wf
+interface: ezfio,provider,ocaml
+default: 10000
+
 [n_det_max_full]
 type: Det_number_max
 doc: Maximum number of determinants where |H| is fully diagonalized 

src/tools/print_wf.irp.f

@@ -39,7 +39,7 @@ subroutine routine
  norm_mono_b_pert = 0.d0
  norm_mono_a_pert_2 = 0.d0
  norm_mono_b_pert_2 = 0.d0
- do i = 1, min(10000,N_det)
+ do i = 1, min(N_det_print_wf,N_det)
   print*,''
   print*,'i = ',i
   call debug_det(psi_det(1,1,i),N_int)