Debugging CI

Author: scemama

.github/workflows/test-build.yml

@@ -45,8 +45,8 @@ jobs:
       if: failure()
       uses: actions/upload-artifact@v4
       with:
-        name: test-report-ubuntu
-        path: test-suite.log
+        name: qmckl-standard
+        path: _build/test-suite.log
 
     - name: Dist test
       run: make distcheck
@@ -105,7 +105,7 @@ jobs:
       if: failure()
       uses: actions/upload-artifact@v4
       with:
-        name: test-report-ubuntu-debug
+        name: qmckl-debug
         path: _build_debug/test-suite.log
 
   hpc:
@@ -144,7 +144,7 @@ jobs:
       if: failure()
       uses: actions/upload-artifact@v4
       with:
-        name: test-report-ubuntu-debug
+        name: qmckl-hpc
         path: _build_hpc/test-suite.log
 
   macos:
@@ -189,6 +189,6 @@ jobs:
       if: failure()
       uses: actions/upload-artifact@v4
       with:
-        name: test-report-macos-x86
+        name: qmckl-macos-x86
         path: _build_hpc/test-suite.log
 

org/qmckl_jastrow_champ.org

@@ -2859,7 +2859,7 @@ assert(qmckl_electron_provided(context));
   printf("ee_distance_rescaled_gl\n");
   double fd[walk_num][elec_num][elec_num][4];
 
-  double delta_x = 0.0001;
+  double delta_x = 0.001;
 
   // Finite difference coefficients for gradients
   double coef[9] = { 1.0/280.0, -4.0/105.0,  1.0/5.0, -4.0/5.0,         0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 };
@@ -2953,14 +2953,20 @@ assert(qmckl_electron_provided(context));
     for (int i = 0; i < elec_num; i++) {
       for (int j = 0; j < elec_num; j++) {
         for (int k = 0; k < 3; k++){
-//        printf("%.10f\t", fd[nw][i][j][k]);
-//        printf("%.10f\n", ee_distance_rescaled_gl[nw][i][j][k]);
+          if (fabs(fd[nw][i][j][k] - ee_distance_rescaled_gl[nw][i][j][k]) > 1.e-12) {
+            printf("nw=%d i=%d j=%d k=%d\n", nw, i, j, k);
+            printf("fd                     =%f\n", fd[nw][i][j][k]);
+            printf("ee_distance_rescaled_gl=%f\n", ee_distance_rescaled_gl[nw][i][j][k]);
+          }
           assert(fabs(fd[nw][i][j][k] - ee_distance_rescaled_gl[nw][i][j][k]) < 1.e-8);
         }
         int k=3;
         if (i != j) {
-//        printf("%.10f\t", fd[nw][i][j][k]);
-//        printf("%.10f\n", ee_distance_rescaled_gl[nw][i][j][k]);
+          if (fabs(fd[nw][i][j][k] - ee_distance_rescaled_gl[nw][i][j][k]) > 1.e-12) {
+            printf("nw=%d i=%d j=%d k=%d\n", nw, i, j, k);
+            printf("fd                     =%f\n", fd[nw][i][j][k]);
+            printf("ee_distance_rescaled_gl=%f\n", ee_distance_rescaled_gl[nw][i][j][k]);
+          }
           assert(fabs(fd[nw][i][j][k] - ee_distance_rescaled_gl[nw][i][j][k]) < 1.e-6);
         }
       }
@@ -2988,7 +2994,12 @@ assert(qmckl_electron_provided(context));
                                                   &(ee_distance_rescaled_gl_hpc[0]));
   assert(rc == QMCKL_SUCCESS);
 
-  for (int i = 0; i < walk_num*nucl_num*elec_num*4; i++) {
+  for (int64_t i = 0; i < walk_num*nucl_num*elec_num*4; i++) {
+    if (fabs(ee_distance_rescaled_gl_hpc[i] - ee_distance_rescaled_gl_doc[i]) > 1.e-12) {
+      printf("i=%ld\n", i);
+      printf("ee_distance_rescaled_gl_doc=%f\n", ee_distance_rescaled_gl_doc[i]);
+      printf("ee_distance_rescaled_gl_hpc=%f\n", ee_distance_rescaled_gl_hpc[i]);
+    }
     assert(fabs(ee_distance_rescaled_gl_doc[i] - ee_distance_rescaled_gl_hpc[i]) < 1.e-8);
   }
 }
@@ -3543,6 +3554,11 @@ assert(qmckl_jastrow_champ_provided(context));
   assert (rc == QMCKL_SUCCESS);
 
   for (int64_t i = 0; i < walk_num; i++) {
+    if (fabs(factor_ee_doc[i] - factor_ee_hpc[i]) > 1.e-12) {
+      printf("i=%ld\n", i);
+      printf("factor_ee_doc=%f\n", factor_ee_doc[i]);
+      printf("factor_ee_hpc=%f\n", factor_ee_hpc[i]);
+    }
     assert(fabs(factor_ee_doc[i] - factor_ee_hpc[i]) < 1.e-8);
   }
 }
@@ -4159,7 +4175,7 @@ assert(qmckl_jastrow_champ_provided(context));
 {
   printf("factor_ee_gl\n");
   double fd[walk_num][4][elec_num];
-  double delta_x = 0.0001;
+  double delta_x = 0.001;
 
   // Finite difference coefficients for gradients
   double coef[9] = { 1.0/280.0, -4.0/105.0,  1.0/5.0, -4.0/5.0,         0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 };
@@ -4248,14 +4264,20 @@ assert(qmckl_jastrow_champ_provided(context));
   for (int nw = 0; nw < walk_num; nw++){
     for (int i = 0; i < elec_num; i++) {
       for (int k = 0; k < 3; k++){
-        printf("%.10f\t", fd[nw][k][i]);
-        printf("%.10f\n", factor_ee_gl[nw][k][i]);
+        if (fabs(fd[nw][k][i] - factor_ee_gl[nw][k][i]) > 1.e-12) {
+          printf("nw=%d i=%d k=%d\n", nw, i, k);
+          printf("fd=%f factor_ee_gl=%f\n", fd[nw][k][i], factor_ee_gl[nw][k][i]);
+        }
         assert(fabs(fd[nw][k][i] - factor_ee_gl[nw][k][i]) < 1.e-8);
       }
       int k=3;
+      if (fabs(fd[nw][k][i] - factor_ee_gl[nw][k][i]) > 1.e-12) {
+        printf("nw=%d i=%d k=%d\n", nw, i, k);
+        printf("fd=%f factor_ee_gl=%f\n", fd[nw][k][i], factor_ee_gl[nw][k][i]);
+      }
       printf("%.10f\t", fd[nw][k][i]);
       printf("%.10f\n", factor_ee_gl[nw][k][i]);
-      assert(fabs(fd[nw][k][i] - factor_ee_gl[nw][k][i]) < 2.e-5);
+      assert(fabs(fd[nw][k][i] - factor_ee_gl[nw][k][i]) < 1.e-5);
     }
   }
   printf("OK\n");
@@ -4309,7 +4331,9 @@ assert(qmckl_jastrow_champ_provided(context));
   assert(rc == QMCKL_SUCCESS);
 
   for (int64_t i = 0 ; i < walk_num*4*elec_num ; i++) {
-    printf("%ld %f %f\n", i, factor_ee_gl_hpc[i], factor_ee_gl_doc[i]);
+    if (fabs(factor_ee_gl_hpc[i] - factor_ee_gl_doc[i]) > 1.e-12) {
+      printf("i=%ld\nfactor_ee_gl_hpc=%f\nfactor_ee_gl_doc=%f\n", i, factor_ee_gl_hpc[i], factor_ee_gl_doc[i]);
+    }
     assert(fabs(factor_ee_gl_hpc[i] - factor_ee_gl_doc[i]) < 1.e-8);
   }
 }
@@ -5002,6 +5026,9 @@ assert(fabs(en_distance_rescaled[0][0][6] - 0.4726452953409436) < 1.e-12);
   assert(rc == QMCKL_SUCCESS);
 
   for (int64_t i=0 ; i<walk_num*nucl_num*elec_num ; ++i) {
+    if (fabs(en_distance_rescaled_doc[i] - en_distance_rescaled_hpc[i]) > 1.e-12) {
+      printf("i = %ld, doc = %e, hpc = %e\n", i, en_distance_rescaled_doc[i], en_distance_rescaled_hpc[i]);
+    }
     assert(fabs(en_distance_rescaled_doc[i] - en_distance_rescaled_hpc[i]) < 1.e-8);
   }
 }
@@ -5391,7 +5418,7 @@ assert(qmckl_electron_provided(context));
   printf("en_distance_rescaled_gl\n");
   double fd[walk_num][nucl_num][elec_num][4];
 
-  double delta_x = 0.0001;
+  double delta_x = 0.001;
 
   // Finite difference coefficients for gradients
   double coef[9] = { 1.0/280.0, -4.0/105.0,  1.0/5.0, -4.0/5.0,         0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 };
@@ -6543,7 +6570,7 @@ assert(qmckl_jastrow_champ_provided(context));
 {
   printf("factor_en_gl\n");
   double fd[walk_num][4][elec_num];
-  double delta_x = 0.0001;
+  double delta_x = 0.001;
 
   // Finite difference coefficients for gradients
   double coef[9] = { 1.0/280.0, -4.0/105.0,  1.0/5.0, -4.0/5.0,         0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 };
@@ -6675,6 +6702,9 @@ assert(qmckl_jastrow_champ_provided(context));
   assert(rc == QMCKL_SUCCESS);
 
   for (int64_t i = 0; i < walk_num*4*elec_num; i++) {
+    if (fabs(factor_en_gl_doc[i] - factor_en_gl_hpc[i]) > 1.e-12) {
+      printf("i=%ld doc=%f hpc=%f\n", i, factor_en_gl_doc[i], factor_en_gl_hpc[i]);
+    }
     assert(fabs(factor_en_gl_doc[i] - factor_en_gl_hpc[i]) < 1.e-8);
   }
 }
@@ -7852,8 +7882,10 @@ assert(qmckl_electron_provided(context));
   assert(rc == QMCKL_SUCCESS);
 
   for (int64_t i = 0; i < walk_num*(cord_num + 1)*elec_num*4*elec_num; i++) {
-    printf("i = %ld, doc = %e, hpc = %e\n", i, een_rescaled_e_gl_doc[i], een_rescaled_e_gl_hpc[i]);
-    assert(fabs(een_rescaled_e_gl_doc[i] - een_rescaled_e_gl_hpc[i]) < 1.e-10);
+    if (fabs(een_rescaled_e_gl_doc[i] - een_rescaled_e_gl_hpc[i]) > 1.e-12) {
+      printf("i = %ld, doc = %f, hpc = %f\n", i, een_rescaled_e_gl_doc[i], een_rescaled_e_gl_hpc[i]);
+    }
+    assert(fabs(een_rescaled_e_gl_doc[i] - een_rescaled_e_gl_hpc[i]) < 1.e-8);
   }
 
 }
@@ -7865,7 +7897,7 @@ assert(qmckl_electron_provided(context));
 
   double fd[walk_num][cord_num+1][elec_num][4][elec_num];
 
-  double delta_x = 0.01;
+  double delta_x = 0.001;
 
   // Finite difference coefficients for gradients
   double coef[9] = { 1.0/280.0, -4.0/105.0,  1.0/5.0, -4.0/5.0,         0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 };
@@ -11762,6 +11794,11 @@ TODO
                                                         factor_een_gl_hpc);
 
   for (int64_t i = 0; i < walk_num*4*elec_num; ++i) {
+      if (fabs(factor_een_gl_doc[i] - factor_een_gl_hpc[i]) > 1e-12) {
+        printf("i = %ld\n", i);
+        printf("factor_een_gl_doc = %20.15e\n", factor_een_gl_doc[i]);
+        printf("factor_een_gl_hpc = %20.15e\n", factor_een_gl_hpc[i]);
+      }
       assert(fabs(factor_een_gl_doc[i] - factor_een_gl_hpc[i]) < 1e-8);
   }
 }