From 3a7707ed86b061a831a261b5f5777682a4e3612c Mon Sep 17 00:00:00 2001
From: q-posev <q-posev@trex-coe>
Date: Tue, 12 Apr 2022 00:44:53 +0200
Subject: [PATCH] Patch the generator

---
 tools/generator.py       |  1 -
 tools/generator_tools.py |  7 ++++++-
 trex.org                 | 22 +++++++++++-----------
 3 files changed, 17 insertions(+), 13 deletions(-)

diff --git a/tools/generator.py b/tools/generator.py
index 3562eb8..9904921 100644
--- a/tools/generator.py
+++ b/tools/generator.py
@@ -4,7 +4,6 @@ from generator_tools import *
 # --------------------- GET CONFIGURATION FROM THE TREX.JSON ---------------- #
 config_file = 'trex.json'
 trex_config = read_json(config_file)
-trex_config.pop('determinant')
 # --------------------------------------------------------------------------- #
 
 # -------------------- GET ATTRIBUTES FROM THE CONFIGURATION ---------------- #
diff --git a/tools/generator_tools.py b/tools/generator_tools.py
index c58e5f4..e5bfd02 100644
--- a/tools/generator_tools.py
+++ b/tools/generator_tools.py
@@ -517,7 +517,7 @@ def get_dtype_dict (dtype: str, target: str, rank = None, int_len_printf = None)
         group_dset_format_printf_16 = '"'
         group_dset_format_printf_32 = '"'
         group_dset_format_scanf  = ''
-        for i in range(rank):
+        for _ in range(rank):
             group_dset_format_printf_8  += item_printf_8
             group_dset_format_printf_16 += item_printf_16
             group_dset_format_printf_32 += item_printf_32
@@ -644,11 +644,16 @@ def split_dset_dict_detailed (datasets: dict) -> tuple:
     dset_string_dict = {}
     dset_sparse_dict = {}
     for k,v in datasets.items():
+
         # create a temp dictionary
         tmp_dict = {}
         rank = len(v[1])
         datatype = v[0]
 
+        # skip the data which has 'special' datatype (e.g. determinants for which the code is not templated)
+        if 'special' in datatype:
+            continue
+
         # define whether the dset is sparse
         is_sparse = False
         int_len_printf = {}
diff --git a/trex.org b/trex.org
index f57ac5c..10501eb 100644
--- a/trex.org
+++ b/trex.org
@@ -641,7 +641,7 @@ prim_factor =
   can be expanded in the basis of Slater determinants $D_I$ as follows
 
   \[
-  |\Psi> = \sum_I C_I |D_I>
+  | \Psi> = \sum_I C_I | D_I> 
   \]
   
   For relatively small expansions, a given determinant can be represented as a list of ~mo.num~ occupation numbers. 
@@ -650,8 +650,8 @@ prim_factor =
   (see ~int bitfield~ type in the table below). By default, the chemist notation is used, namely 
 
   \[
-  | D_I > = | \alpha_1 \alpha_2 \ldots \alpha_{n\uparrow} \beta_1 \beta_2 \ldots \beta_{n\downarrow} >
-  \
+  | D_I > = | \alpha_1 \alpha_2 \ldots \alpha_{n\uparrow} \beta_1 \beta_2 \ldots \beta_{n\downarrow} > 
+  \]
 
   where $\alpha$ and $\beta$ denote $\uparrow$-spin and $\downarrow$-spin electrons, respectively,
   $n\uparrow$ and $n\downarrow$ correspond to ~electron.up_num~ and ~electron.dn_num~, respectively.
@@ -659,11 +659,11 @@ prim_factor =
   which is why the ~determinant.list~ attribute has a second dimension.
  
   #+NAME: determinant
-  | Variable      | Type           | Dimensions             | Description                                            |
-  |---------------+----------------+------------------------+--------------------------------------------------------|
-  | ~num~         | ~dim~          |                        | Number of determinants                                 |
-  | ~list~        | ~int bitfield~ | ~(determinant.num, 2)~ | List of determinants as integer bit fields             |
-  | ~coefficient~ | ~float~        | ~(determinant.num)~    | Coefficients of the determinants from the CI expansion |
+  | Variable      | Type            | Dimensions             | Description                                            |
+  |---------------+-----------------+------------------------+--------------------------------------------------------|
+  | ~num~         | ~dim~           |                        | Number of determinants                                 |
+  | ~list~        | ~int special~   | ~(determinant.num, 2)~ | List of determinants as integer bit fields             |
+  | ~coefficient~ | ~float special~ | ~(determinant.num)~    | Coefficients of the determinants from the CI expansion |
 
   #+CALL: json(data=determinant, title="determinant")
 
@@ -671,9 +671,9 @@ prim_factor =
   :results:
   #+begin_src python :tangle trex.json
       "determinant": {
-		  "num" : [ "dim"       , []                         ]
-	,        "list" : [ "int binary", [ "2", "determinant.num" ] ]
-	, "coefficient" : [ "float"     , [ "determinant.num" ]      ]
+		  "num" : [ "dim"          , []                         ]
+	,        "list" : [ "int special"  , [ "2", "determinant.num" ] ]
+	, "coefficient" : [ "float special", [ "determinant.num" ]      ]
       } ,
   #+end_src
   :end: