ezfio.cfg

src/mo_localization/EZFIO.cfg

@@ -0,0 +1,48 @@
+[localization_method]
+type: character*(32)
+doc: Method for the orbital localization. boys : Foster-Boys, pipek : Pipek-Mezey
+interface: ezfio,provider,ocaml
+default: boys
+
+[localization_max_nb_iter]
+type: integer
+doc: Maximal number of iterations for the orbital localization
+interface: ezfio,provider,ocaml
+default: 1000
+
+[security_mo_class]
+type: logical
+doc: If true, call abort if the number of active orbital or the number of core + active orbitals is equal to the number of molecular orbitals, else uses the actual mo_class. It is a security if you forget to set the mo_class before the localization
+interface: ezfio,provider,ocaml
+default: true
+
+[thresh_loc_max_elem_grad]
+type: double precision
+doc: Threshold for the convergence, the localization exits when the largest element in the gradient is smaller than thresh_localization_max_elem_grad
+interface: ezfio,provider,ocaml
+default: 1.e-6
+
+[kick_in_mos]
+type: logical
+doc: If True, apply a rotation of an angle angle_pre_rot between the MOs of a same mo_class before the localization
+interface: ezfio,provider,ocaml
+default: true
+
+[angle_pre_rot]
+type: double precision
+doc: Define the angle for the rotation of the MOs before the localization (in rad)
+interface: ezfio,provider,ocaml
+default: 0.1
+
+[sort_mos_by_e]
+type: logical
+doc: If True, sorts the MOs using the diagonal elements of the Fock matrix
+interface: ezfio,provider,ocaml
+default: false
+
+[debug_hf]
+type: logical
+doc: If True, prints the HF energy before/after the different steps of the localization. Only for debugging.
+interface: ezfio,provider,ocaml
+default: false
+