add psi4 versions

MolSSI · Aug 14, 2023 · 13b1f71 · 13b1f71
1 parent 6abb641
commit 13b1f71
Showing 1 changed file with 10 additions and 10 deletions.
diff --git a/qcengine/programs/tests/standard_suite_ref.py b/qcengine/programs/tests/standard_suite_ref.py
@@ -780,7 +780,7 @@
             "SVWN TOTAL GRADIENT": np.array(  # psi 99,590
                 [0.0, 0.0, 0.019336350645, -0.0, 0.0, -0.019336301692]
             ).reshape((-1, 3)),
-            "SVWN TOTAL HESSIAN": np.array(
+            "SVWN TOTAL HESSIAN": np.array(  # psi v1.8 99,590
                 [
                     -0.011158529195,
                     -0.0,
@@ -1721,7 +1721,7 @@
             "SVWN TOTAL GRADIENT": np.array(  # psi 99,590
                 [0.0, -0.0, 0.01699540452, -0.0, 0.012801478421, -0.008497882106, 0.0, -0.012801478421, -0.008497882106]
             ).reshape((-1, 3)),
-            "SVWN TOTAL HESSIAN": np.array(
+            "SVWN TOTAL HESSIAN": np.array(  # psi v1.8 99,590
                 [
                     -0.015282137109,
                     0.0,
@@ -2901,7 +2901,7 @@
             "SVWN TOTAL GRADIENT": np.array(  # psi 99,590
                 [0.0, 0.0, 0.01116011934, -0.0, 0.009507405365, -0.005580350828, 0.0, -0.009507405365, -0.005580350828]
             ).reshape((-1, 3)),
-            "SVWN TOTAL HESSIAN": np.array(
+            "SVWN TOTAL HESSIAN": np.array(  # psi v1.8 99,590
                 [
                     -0.010015602973,
                     -0.000000000001,
@@ -4482,7 +4482,7 @@
                     -0.017729858581,
                 ]
             ).reshape((-1, 3)),
-            "SVWN TOTAL HESSIAN": np.array(
+            "SVWN TOTAL HESSIAN": np.array(  # psi v1.9 99,590
                 [
                     -0.03056359,
                     0.0,
@@ -4911,7 +4911,7 @@
                     -0.014437276469,
                 ]
             ).reshape((-1, 3)),
-            "SVWN TOTAL HESSIAN": np.array(
+            "SVWN TOTAL HESSIAN": np.array(  # psi v1.9 99,590
                 [
                     -0.02488189,
                     -0.0,
@@ -12797,7 +12797,7 @@
             "SVWN TOTAL GRADIENT": np.array(  # psi 99,590
                 [0.0, -0.0, 0.019359029672, 0.0, 0.0, -0.019358980719]
             ).reshape((-1, 3)),
-            "SVWN TOTAL HESSIAN": np.array(
+            "SVWN TOTAL HESSIAN": np.array(  # psi v1.8 99,590
                 [
                     -0.011171616682,
                     0.0,
@@ -13019,7 +13019,7 @@
             "SVWN TOTAL GRADIENT": np.array(  # psi 99,590
                 [0.0, 0.0, 0.017021972532, -0.0, 0.012817893242, -0.008511166112, 0.0, -0.012817893242, -0.008511166112]
             ).reshape((-1, 3)),
-            "SVWN TOTAL HESSIAN": np.array(
+            "SVWN TOTAL HESSIAN": np.array(  # psi v1.8 99,590
                 [
                     -0.015306108227,
                     -0.0,
@@ -13286,7 +13286,7 @@
             "SVWN TOTAL GRADIENT": np.array(  # psi 99,590
                 [0.0, 0.0, 0.011132147324, -0.0, 0.009489578319, -0.005566364846, 0.0, -0.009489578319, -0.005566364846]
             ).reshape((-1, 3)),
-            "SVWN TOTAL HESSIAN": np.array(
+            "SVWN TOTAL HESSIAN": np.array(  # psi v1.8 99,590
                 [
                     -0.009990362405,
                     -0.0,
@@ -14023,7 +14023,7 @@
             "SVWN TOTAL GRADIENT": np.array(  # psi 99,590
                 [-0.0, 0.0, 0.035469475022, -0.0, 0.020928806811, -0.01773474765, 0.0, -0.020928806811, -0.01773474765]
             ).reshape((-1, 3)),
-            "SVWN TOTAL HESSIAN": np.array(
+            "SVWN TOTAL HESSIAN": np.array(  # psi v1.9 99,590
                 [
                     -0.03057202,
                     0.0,
@@ -14296,7 +14296,7 @@
                     -0.014427331687,
                 ]
             ).reshape((-1, 3)),
-            "SVWN TOTAL HESSIAN": np.array(
+            "SVWN TOTAL HESSIAN": np.array(  # psi v1.9 99,590
                 [
                     -0.02486474,
                     0.0,