fci_zmq

Tutorial.md

@@ -10,9 +10,8 @@ This command will compile everything and install the `Hartree-Fock` and `Full-CI
 
 ```
   cd $QP_ROOT
-  qp_module.py install Full_CI
+  qp_module.py install Full_CI_ZMQ
   ninja
-  make -C ocaml/
 ```
 #Create the EZFIO input file
 
@@ -57,7 +56,7 @@ The expected SCF energy is -92.8278567 au.
 Now we want to run the Full-CI calculation. Type
 
 ```
-  qp_run full_ci hcn.ezfio
+  qp_run fci_zmq hcn.ezfio
 ```
 
 By default, this will select the most important 10.000 determinants in the wave-function (this number is set by the `determinants/n_det_max` variable). When this point is reached, the second order perturbative correction is computed (handled by the `do_pt2_end` variable) to generate a really good approximation of the full-ci.
@@ -90,12 +89,18 @@ We set 2 first canonical orbitals as `core` and all the remaining MOs are set as
   qp_set_mo_class hcn_large.ezfio -core "[1,2]" -act "[3-35]"
 ```
 
+or we can do it automatically:
+```
+  qp_set_frozen_core.py hcn_large.ezfio
+```
+
+
 Then, edit ``hcn_large.ezfio`` to modify the options of the selected Full-CI calculation::
 ```
   qp_edit hcn_large.ezfio
 ```
 
-This will open a temporary file enabling the modification of the EZFIO directory. Search for the `Selected Full-CI` section, and set the ``n_det_max_fci`` option to 10000::
+This will open a temporary file enabling the modification of the EZFIO directory. Search for the `Determinants` section, and set the ``n_det_max`` option to 10000::
 ```
   n_det_max = 10000
 ```
@@ -105,7 +110,7 @@ De-activate the calculation of the PT2-energy::
 ```
 And run the Full-CI calculation::
 ```
-  qp_run full_ci hcn_large.ezfio
+  qp_run fci_zmq hcn_large.ezfio
 ```
 The expected variational energy is -93.16819314.