test prop

cmake/TestsRelaxSE.cmake

@@ -75,20 +75,20 @@ if(ENABLE_DEV)
 
   add_test(
     NAME prop_CuO_20204
-    COMMAND python3 ${CMAKE_SOURCE_DIR}/test/CuO_20204/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/CuO_20204 --verbose --log=${CMAKE_BINARY_DIR}/test/CuO_20204/runtest.stderr.logprop)
+    COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_20204/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_20204 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_20204/runtest.stderr.logprop)
   set_tests_properties(prop_CuO_20204 PROPERTIES
-    RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_20204)
+    RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_20204)
 
   add_test(
-    NAME prop_CuO_02240
-    COMMAND python3 ${CMAKE_SOURCE_DIR}/test/CuO_02240/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/CuO_02240 --verbose --log=${CMAKE_BINARY_DIR}/test/CuO_02240/runtest.stderr.logprop)
+    NAME prop_prop_CuO_02240
+    COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_02240/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_02240 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_02240/runtest.stderr.logprop)
   set_tests_properties(prop_CuO_02240 PROPERTIES
-    RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_02240)
+    RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_02240)
 
   add_test(
-    NAME prop_CuO_03450
-    COMMAND python3 ${CMAKE_SOURCE_DIR}/test/CuO_03450/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/CuO_03450 --verbose --log=${CMAKE_BINARY_DIR}/test/CuO_03450/runtest.stderr.logprop)
+    NAME prop_prop_CuO_03450
+    COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_03450/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_03450 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_03450/runtest.stderr.logprop)
   set_tests_properties(prop_CuO_03450 PROPERTIES
-    RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_03450)
+    RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_03450)
   
 endif()

test/prop_CuO_02240/INPUT

+#
+#
+
+ &sassinp
+   prefix="cuo",
+   prt_cipci=.false.,
+   restart=.false.
+   lexplicitHmat = .false.,
+   iprint=1
+ &end
+
+ &infomolcasinp
+   nirrep=1, 
+   ntot=8, 
+   iIrTb(1,1) = 1, 
+   iChTb(1,1) = 1
+ &end
+
+
+ &orbinp
+   norb_gel  = 40, 
+   norb_occ  = 0, 
+   norb_ligo = 2, 
+   norb_act  = 2, 
+   norb_ligv = 4, 
+   norb_virt = 0, 
+   norb_del  = 70
+ &end
+
+ &vecinp
+  stot=1, 
+  sz=0, 
+  vec_irrep=1, 
+  nvec=2, 
+  nref0=1, 
+  nelact = 2
+ &end
+
+ &davidinp
+  NiterDavidson = 50,
+  SizeheffDavidson = 5,
+  tol_conv = 1.d-16,
+ &end
+
+ &propinp
+   nprop = 2,
+   whichprop="WF", "dens"
+ &end

test/prop_CuO_02240/cuo.ref0

+43u 44d
+
+

test/prop_CuO_02240/test_prop

+#!/usr/bin/env python
+
+import os
+import sys
+
+sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..'))
+sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
+
+from runtest_relaxse import Filter, TestRun
+
+test = TestRun(__file__, sys.argv)
+
+f = Filter()
+
+f.add(string = ' 41   41',
+      abs_tolerance = 1.0e-12)
+
+f.add(string = ' 43   44',
+      abs_tolerance = 1.0e-12)
+
+f.add(string = ' 44   44',
+      abs_tolerance = 1.0e-12)
+
+f.add(string = '45   42',
+      abs_tolerance = 1.0e-12)
+
+f.add(string = '45   47',
+      abs_tolerance = 1.0e-12)
+
+test.run(['cuo.input'], {'propout': f}, prop=True)
+
+sys.exit(test.return_code)

test/prop_CuO_03450/INPUT

+#
+#
+
+ &sassinp
+   prefix="cuo",
+   prt_cipci=.false., 
+   iprint=1
+ &end
+
+ &infomolcasinp
+   nirrep=1, 
+   ntot=12,
+   iIrTb(1,1) = 1, 
+   iChTb(1,1) = 1
+ &end
+
+
+ &orbinp
+   norb_gel  = 38, 
+   norb_occ  = 0, 
+   norb_ligo = 3, 
+   norb_act  = 4, 
+   norb_ligv = 5, 
+   norb_virt = 0, 
+   norb_del  = 68
+ &end
+
+ &vecinp
+  stot=1, 
+  sz=0, 
+  vec_irrep=1, 
+  nvec=2, 
+  nref0=19, 
+  nelact = 4
+ &end
+
+ &davidinp
+ debug_dav = .true.
+ SizeheffDavidson = 10,
+ tol_conv = 1.d-10,
+ &end
+
+ &propinp
+   nprop = 2,
+   whichprop="WF","dens"
+ &end

test/prop_CuO_03450/cuo.ref0

+42u 43d 44u 45d
+42u 42d 43u 44d
+42u 43u 43d 44d
+42u 43d 44u 44d
+42u 42d 43u 45d
+42u 43u 43d 45d
+42u 43d 45u 45d
+42u 42d 45u 44d
+42u 45u 45d 44d
+42u 45d 44u 44d
+45u 45d 43u 44d
+45u 43u 43d 44d
+45u 43d 44u 44d
+42u 42d 43u 43d
+42u 42d 44u 44d
+42u 42d 45u 45d
+43u 43d 44u 44d
+43u 43d 45u 45d
+44u 44d 45u 45d
+
+

test/prop_CuO_03450/test_prop

+#!/usr/bin/env python
+
+import os
+import sys
+
+sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..'))
+sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
+
+from runtest_relaxse import Filter, TestRun
+
+test = TestRun(__file__, sys.argv)
+
+f = Filter()
+
+f.add(string = ' 41   41',
+      abs_tolerance = 1.0e-10)
+
+f.add(string = '45   42',
+      abs_tolerance = 1.0e-10)
+
+f.add(string = '45   47',
+      abs_tolerance = 1.0e-10)
+
+test.run(['cuo.input'], {'propout': f}, prop=True)
+
+sys.exit(test.return_code)

test/prop_CuO_20204/INPUT

+#
+#
+
+ &sassinp
+   prefix="cuo",
+   prt_cipci=.false.,
+   restart=.false.
+   lexplicitHmat = .false.
+   iprint=1,
+   sizebatch = 2
+ &end
+
+ &infomolcasinp
+   nirrep=1, 
+   ntot=8, 
+   iIrTb(1,1) = 1, 
+   iChTb(1,1) = 1
+ &end
+
+
+ &orbinp
+   norb_gel  = 40, 
+   norb_occ  = 2, 
+   norb_ligo = 0, 
+   norb_act  = 2, 
+   norb_ligv = 0, 
+   norb_virt = 4, 
+   norb_del  = 70
+ &end
+
+ &vecinp
+  stot=1, 
+  sz=0, 
+  vec_irrep=1, 
+  nvec=2, 
+  nref0=1, 
+  nelact = 2
+ &end
+
+ &davidinp
+  NiterDavidson = 50,
+  SizeheffDavidson = 5,
+  tol_conv =1.d-16,
+ &end
+
+ &propinp
+   nprop = 2,
+   whichprop="WF", "dens"
+ &end

test/prop_CuO_20204/cuo.ref0

+43u 44d
+
+