DFT: Adds wK gradients test

psi4 · Jun 14, 2018 · 41e8b8e · 41e8b8e
1 parent 4bab518
commit 41e8b8e
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diff --git a/tests/dft-grad-lr1/CMakeLists.txt b/tests/dft-grad-lr1/CMakeLists.txt
@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(dft-grad-lr1 "psi;dft;scf")
diff --git a/tests/dft-grad-lr1/input.dat b/tests/dft-grad-lr1/input.dat
@@ -0,0 +1,28 @@
+#! DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN
+
+ref = psi4.Matrix.from_list([                                 #TEST
+      [  -0.00199842420035,   0.02983607974145,   0.00000000000000],  #TEST
+      [   0.00246926425406,  -0.03701068810593,   0.00000000000000],  #TEST
+      [  -0.00045776352907,   0.00697861382993,   0.00000000000000]]) #TEST
+
+molecule {
+  0 1
+  N    -0.0034118    3.5353926    0.0000000
+  C     0.0751963    2.3707040    0.0000000
+  H     0.1476295    1.3052847    0.0000000
+}
+
+
+set {
+    scf_type              df
+    basis                 cc-pvdz
+    dft_radial_points     99
+    dft_spherical_points  302
+    points 5
+}
+
+anl_grad = gradient('wB97X-D', dertype=1)
+compare_matrices(ref, anl_grad, 7, "Analytic Gradient vs Reference")    #TEST
+
+#fd_grad = gradient('wB97X-D', dertype=0)
+#compare_matrices(anl_grad, fd_grad, 3, "Analytic vs FD Gradients")    #TEST