From c0d4f766b176e78b110991824be135e1f98daf83 Mon Sep 17 00:00:00 2001
From: Francois Coppens <francois.coppens@irsamc.ups-tlse.fr>
Date: Mon, 13 Feb 2023 15:08:37 +0100
Subject: [PATCH] Reorganising ORG file.

---
 org/qmckl_sherman_morrison_woodbury.org | 102 ++++++++++++------------
 1 file changed, 51 insertions(+), 51 deletions(-)

diff --git a/org/qmckl_sherman_morrison_woodbury.org b/org/qmckl_sherman_morrison_woodbury.org
index dbe1880..2bab526 100644
--- a/org/qmckl_sherman_morrison_woodbury.org
+++ b/org/qmckl_sherman_morrison_woodbury.org
@@ -465,7 +465,7 @@ qmckl_exit_code qmckl_sherman_morrison_naive(const qmckl_context context,
 }
 #+end_src
 
-** Fortran interface
+** Fortran interfaces (exposed in qmckl_f.F90)
    :PROPERTIES:
    :Name:     qmckl_sherman_morrison_naive
    :CRetType: qmckl_exit_code
@@ -550,64 +550,64 @@ interface
 end interface
 #+end_src
 
-** Test
-    The tests for the kernels are executed on datasets that are extracted from a run of 
-    QMC=Chem on Benzene (21 spin-up/21 spin down electrons) using 329 unique alpha determinants. 
-    The tests are run such that the kernels reject the computed inverse whenever the computed 
-    intermediate determinants or denominators are smaller than 1e-3. This is the default value in 
-    QMC=Chem. The tests will return QMCKL_SUCCESS whenever all the elements of the final matrix 
-    $R=S.S^-1 - 1$ are smaller than the given tolerance value of 1e-3, and will return 
-    QMCKL_FAILURE if the values are larger than this tolerance value.
+** Tests
+The tests for the kernels are executed on datasets that are extracted from a run of 
+QMC=Chem on Benzene (21 spin-up/21 spin down electrons) using 329 unique alpha determinants. 
+The tests are run such that the kernels reject the computed inverse whenever the computed 
+intermediate determinants or denominators are smaller than 1e-3. This is the default value in 
+QMC=Chem. The tests will return QMCKL_SUCCESS whenever all the elements of the final matrix 
+$R=S.S^-1 - 1$ are smaller than the given tolerance value of 1e-3, and will return 
+QMCKL_FAILURE if the values are larger than this tolerance value.
 
-    #+begin_src c :tangle (eval c_test)
-    const uint64_t Dim = 21;
-    const uint64_t LDS = (1+(Dim-1)/SIMD_LENGTH)*SIMD_LENGTH;
-    const double breakdown = 1e-3;
-    const double tolerance = 1e-3;
-    double res[441];
+#+begin_src c :tangle (eval c_test)
+const uint64_t Dim = 21;
+const uint64_t LDS = (1+(Dim-1)/SIMD_LENGTH)*SIMD_LENGTH;
+const double breakdown = 1e-3;
+const double tolerance = 1e-3;
+double res[441];
 
-    #include "sm_test.h"
+#include "sm_test.h"
 
-    assert(Updates1 != NULL);
-    assert(Updates_index1 != NULL);
-    assert(Slater_inv1 != NULL);
+assert(Updates1 != NULL);
+assert(Updates_index1 != NULL);
+assert(Slater_inv1 != NULL);
 
-    // original determinant of Slater1 (before applying updates)
-    double det = 3.407025646103221e-10;
-    rc = qmckl_sherman_morrison_naive(context,
-                                LDS,
-                                Dim,
-                                N_updates1,
-                                Updates1,
-                                Updates_index1,
-                                breakdown,
-                                Slater_inv1,
-                                &det);
+// original determinant of Slater1 (before applying updates)
+double det = 3.407025646103221e-10;
+rc = qmckl_sherman_morrison_naive(context,
+                            LDS,
+                            Dim,
+                            N_updates1,
+                            Updates1,
+                            Updates_index1,
+                            breakdown,
+                            Slater_inv1,
+                            &det);
 
-    // Check that the determinant is updated properly
-    assert(fabs(det + 4.120398385068217e-10) < 1e-15);
+// Check that the determinant is updated properly
+assert(fabs(det + 4.120398385068217e-10) < 1e-15);
 
-    for (unsigned int i = 0; i < Dim; i++) {
-      for (unsigned int j = 0; j < Dim; j++) {
-        res[i * Dim + j] = 0;
-        for (unsigned int k = 0; k < Dim; k++) {
-          res[i * Dim + j] += Slater1[i * Dim + k] * Slater_inv1[k * LDS + j];
-        }
-      }
+for (unsigned int i = 0; i < Dim; i++) {
+  for (unsigned int j = 0; j < Dim; j++) {
+    res[i * Dim + j] = 0;
+    for (unsigned int k = 0; k < Dim; k++) {
+      res[i * Dim + j] += Slater1[i * Dim + k] * Slater_inv1[k * LDS + j];
     }
-    rc = QMCKL_SUCCESS;
-    for (unsigned int i = 0; i < Dim; i++) {
-      for (unsigned int j = 0; j < Dim; j++) {
-        if (i == j && fabs(res[i * Dim + j] - 1) > tolerance) {
-          rc = QMCKL_FAILURE;
-        }
-        if (i != j && fabs(res[i * Dim + j]) > tolerance) {
-          rc = QMCKL_FAILURE;
-        }
-      }
+  }
+}
+rc = QMCKL_SUCCESS;
+for (unsigned int i = 0; i < Dim; i++) {
+  for (unsigned int j = 0; j < Dim; j++) {
+    if (i == j && fabs(res[i * Dim + j] - 1) > tolerance) {
+      rc = QMCKL_FAILURE;
     }
-    assert(rc == QMCKL_SUCCESS);
-    #+end_src
+    if (i != j && fabs(res[i * Dim + j]) > tolerance) {
+      rc = QMCKL_FAILURE;
+    }
+  }
+}
+assert(rc == QMCKL_SUCCESS);
+#+end_src
 
 
 * End of files