Patch cc38-cc39, remove old autotest (psi4#2460)

zachglick · Apr 18, 2022 · a7d855d · a7d855d
1 parent caffbed
commit a7d855d
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Showing 8 changed files with 676 additions and 1,834 deletions.
diff --git a/tests/cc18/CMakeLists.txt b/tests/cc18/CMakeLists.txt
@@ -1,3 +1,3 @@
 include(TestingMacros)
 
-add_regression_test(cc18 "psi;quicktests;cc;autotest;cart")
+add_regression_test(cc18 "psi;quicktests;cc;cart")
diff --git a/tests/cc29/CMakeLists.txt b/tests/cc29/CMakeLists.txt
@@ -1,3 +1,3 @@
 include(TestingMacros)
 
-add_regression_test(cc29 "psi;cc;autotest;cart")
+add_regression_test(cc29 "psi;cc;cart")
diff --git a/tests/cc38/CMakeLists.txt b/tests/cc38/CMakeLists.txt
@@ -1,3 +1,3 @@
 include(TestingMacros)
 
-add_regression_test(cc38 "psi;cc;autotest")
+add_regression_test(cc38 "psi;cc")
diff --git a/tests/cc38/input.dat b/tests/cc38/input.dat
@@ -11,6 +11,21 @@ set {
   basis "cc-pVDZ"
 }
 
-properties('cc2',properties=['polarizability'])
-ref_static_polar = 5.240960398531
-compare_values(ref_static_polar,   variable("CC2 DIPOLE POLARIZABILITY @ INF NM"),  3, "CC2 polarizability @ Inf nm") #TEST
+wfn = properties('cc2',properties=['polarizability'], return_wfn=True)[1]
+
+refnre = 46.7803586698948592                    # TEST
+refscf = -174.4184331818589726                  # TEST
+refcc2 =  -174.776517181907735                  # TEST
+ref_overlap = 0.92825717854                     # TEST
+ref_static_polar = 5.240960398531               # TEST
+ref_static_tensor = psi4.core.Matrix.from_list( # TEST
+   [[4.827201889090836, -1.312098227560841, 0], # TEST
+    [-1.312098227560841, 7.705535172467799, 0], # TEST
+    [0, 0, 3.190144058362017]])                 # TEST
+
+compare_values(refnre, hof.nuclear_repulsion_energy(), 6, "Nuclear Repulsion Energy") # TEST
+compare_values(refscf, wfn.variable("SCF TOTAL ENERGY"), 6, "SCF Energy") # TEST
+compare_values(refcc2, wfn.variable("CC2 TOTAL ENERGY"), 6, "CC2 Energy") # TEST
+compare_values(ref_overlap, wfn.variable("LEFT-RIGHT CC2 EIGENVECTOR OVERLAP"), 5, "Left-Right CC2 Overlap") # TEST
+compare_values(ref_static_tensor, wfn.variable("CC2 DIPOLE POLARIZABILITY TENSOR @ INF NM"),  3, "CC2 polarizability tensor  @ Inf nm") #TEST
+compare_values(ref_static_polar, variable("CC2 DIPOLE POLARIZABILITY @ INF NM"),  3, "CC2 polarizability @ Inf nm") #TEST
diff --git a/tests/cc38/output.ref b/tests/cc38/output.ref
diff --git a/tests/cc39/CMakeLists.txt b/tests/cc39/CMakeLists.txt
@@ -1,3 +1,3 @@
 include(TestingMacros)
 
-add_regression_test(cc39 "psi;cc;autotest")
+add_regression_test(cc39 "psi;cc")
diff --git a/tests/cc39/input.dat b/tests/cc39/input.dat
@@ -12,10 +12,30 @@ set {
   omega [0.05, 0.1, au]
 }
 
-properties('cc2',properties=['polarizability'])
+wfn = properties('cc2',properties=['polarizability'], return_wfn=True)[1]
+
+refnre = 46.7803584860185637                      # TEST
+refscf = -174.4184331916397923                    # TEST
+refcc2 = -174.776517192101466                     # TEST
+refoverlap = 0.92825717826                        # TEST
+ref911polar = 5.289283300369                      # TEST
+ref911tensor = psi4.core.Matrix.from_list(        # TEST
+   [[4.840179439145175, -1.335693262615588, 0],   # TEST
+    [-1.335693262615588, 7.807744717693605, 0],   # TEST
+    [0, 0, 3.219925744267478]])                   # TEST
+ref456polar = 5.456588276958                      # TEST
+ref456tensor = psi4.core.Matrix.from_list(        # TEST
+   [[4.881284211069687, -1.414615639247135, 0],   # TEST
+    [-1.414615639247135, 8.148801293672877, 0],   # TEST
+    [0, 0, 3.339679326132262]])                   # TEST
+
+compare_values(refnre, hof.nuclear_repulsion_energy(), 6, "Nuclear Repulsion Energy") # TEST
+compare_values(refscf, wfn.variable("SCF TOTAL ENERGY"), 6, "SCF Energy") # TEST
+compare_values(refcc2, wfn.variable("CC2 TOTAL ENERGY"), 6, "CC2 Energy") # TEST
+compare_values(refoverlap, wfn.variable("LEFT-RIGHT CC2 EIGENVECTOR OVERLAP"), 5, "Left-Right CC2 Overlap") # TEST
+compare_values(ref911tensor, wfn.variable("CC2 DIPOLE POLARIZABILITY TENSOR @ 911NM"), 5, "Dipole Polarizability Tensor (911nm)") # TEST
+compare_values(ref911polar, variable("CC2 DIPOLE POLARIZABILITY @ 911NM"), 5, "Dipole Polarizability (911nm)") # TEST
+compare_values(ref456tensor, wfn.variable("CC2 DIPOLE POLARIZABILITY TENSOR @ 456NM"), 5, "Dipole Polarizability Tensor (456nm)") # TEST
+compare_values(ref456polar, variable("CC2 DIPOLE POLARIZABILITY @ 456NM"), 5, "Dipole Polarizability (456nm)") # TEST
 
-refpol_911   =    5.289283300369  #TEST
-refpol_456   =    5.456588276958  #TEST
 
-compare_values(refpol_911,   variable("CC2 DIPOLE POLARIZABILITY @ 911NM"),  3, "CC2 polarizability @ 911nm") #TEST
-compare_values(refpol_456,   variable("CC2 DIPOLE POLARIZABILITY @ 456NM"),  3, "CC2 polarizability @ 456nm") #TEST