From e80c8d51ed35e46fc46b3aa199dc1f7ac5f6abb0 Mon Sep 17 00:00:00 2001
From: v1j4y <vijay.gopal.c@gmail.com>
Date: Mon, 25 Oct 2021 15:29:08 +0200
Subject: [PATCH] Added AO Normalization in trexio read. #41

---
 org/qmckl_trexio.org | 37 ++++++++++++++++++++++++++++++++++++-
 1 file changed, 36 insertions(+), 1 deletion(-)

diff --git a/org/qmckl_trexio.org b/org/qmckl_trexio.org
index 9662938..9faac75 100644
--- a/org/qmckl_trexio.org
+++ b/org/qmckl_trexio.org
@@ -704,6 +704,42 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
   }
    #+end_src
 
+*** AO Normalization
+   #+begin_src c :tangle (eval c)
+  {
+    qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+    mem_info.size = ao_num * sizeof(double);
+
+    double* ao_normalization = (double*) qmckl_malloc(context, mem_info);
+
+    if (ao_normalization == NULL) {
+      return qmckl_failwith( context,
+                             QMCKL_ALLOCATION_FAILED,
+                             "qmckl_trexio_read_ao_normalization_X",
+                             NULL);
+    }
+
+    assert (ao_normalization != NULL);
+
+    rcio = trexio_read_ao_normalization_64(file, ao_normalization);
+    if (rcio != TREXIO_SUCCESS) {
+      return qmckl_failwith( context,
+                             QMCKL_FAILURE,
+                             "trexio_read_ao_normalization",
+                             trexio_string_of_error(rcio));
+    }
+
+    rc = qmckl_set_ao_basis_ao_factor(context, ao_normalization);
+
+    qmckl_free(context, ao_normalization);
+    ao_normalization = NULL;
+
+    if (rc != QMCKL_SUCCESS)
+      return rc;
+  }
+   #+end_src
+
+
 
    #+begin_src c :tangle (eval c)
 
@@ -711,7 +747,6 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
 }
 #endif
    #+end_src
-
 ** Molecular orbitals
 
    In this section we read the MO coefficients.