Add warning messages

sunqm · Mar 23, 2024 · 7f383ac · 7f383ac
1 parent aedaecc
commit 7f383ac
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Showing 5 changed files with 24 additions and 10 deletions.
diff --git a/pyscf/dft/dft_parser.py b/pyscf/dft/dft_parser.py
@@ -22,6 +22,7 @@
 '''
 
 from functools import lru_cache
+import warnings
 
 # supported dispersion corrections
 DISP_VERSIONS = ['d3bj', 'd3zero', 'd3bjm', 'd3zerom', 'd3op', 'd4']
@@ -63,18 +64,24 @@ def parse_dft(dft_method):
     for d in DISP_VERSIONS:
         if method_lower.endswith(d):
             disp = d
+            with_3body = False
             xc = method_lower.replace(f'-{d}','')
-        if method_lower.endswith(d+'2b'):
+        elif method_lower.endswith(d+'2b'):
             disp = d
+            with_3body = False
             xc = method_lower.replace(f'-{d}2b', '')
-        if method_lower.endswith(d+'atm'):
+        elif method_lower.endswith(d+'atm'):
             disp = d
+            with_3body = True
             xc = method_lower.replace(f'-{d}atm', '')
 
         if disp is not None:
-            if xc in ('b97m', 'wb97m', 'wb97x'):
-                return xc+'-v', False, (xc, disp, False)
+            if xc in ('b97m', 'wb97m'):
+                warnings.warn(
+                    f'{dft_method} is not a well-defined functional. '
+                    'The XC part is changed to {xc}-v')
+                return xc+'-v', False, (xc, disp, with_3body)
             else:
-                return xc, None, (xc, disp, False)
+                return xc, None, (xc, disp, with_3body)
 
     return xc, None, (xc, None, False)
diff --git a/pyscf/dft/libxc.py b/pyscf/dft/libxc.py
@@ -923,7 +923,7 @@ def is_gga(xc_code):
 @lru_cache(100)
 def is_nlc(xc_code):
     enable_nlc = dft_parser.parse_dft(xc_code)[1]
-    if not (enable_nlc is None and enable_nlc):
+    if enable_nlc is False:
         return False
     # identify nlc by xc_code itself if enable_nlc is None
     if isinstance(xc_code, str):

diff --git a/pyscf/dft/test/test_h2o.py b/pyscf/dft/test/test_h2o.py
@@ -608,4 +608,11 @@ def test_init(self):
 
 if __name__ == "__main__":
     print("Full Tests for H2O")
-    unittest.main()
+    #unittest.main()
+    if 1:
+        setUpModule()
+        method = dft.RKS(h2o)
+        dm = method.get_init_guess()
+        method.xc = 'wB97M_V'
+        vxc = method.get_veff(h2o, dm)
+        print(lib.fp(vxc), 22.767792068559917, 8)
diff --git a/pyscf/dft/test/test_libxc.py b/pyscf/dft/test/test_libxc.py
@@ -344,7 +344,7 @@ def test_m06(self):
     def test_dft_parser(self):
         from pyscf.dft.dft_parser import parse_dft
         self.assertEqual(parse_dft('wb97m-d3bj'), ('wb97m-v', False, ('wb97m', 'd3bj', False)))
-        self.assertEqual(dft.libxc.parse_xc('wb97m-d3bj')[1][0][0] == 531)
+        self.assertEqual(dft.libxc.parse_xc('wb97m-d3bj')[1][0][0], 531)
         self.assertTrue(not dft.libxc.is_nlc('wb97m-d3bj'))
 
         self.assertEqual(parse_dft('wb97-d3zerom'), ('wb97', None, ('wb97', 'd3zerom', False)))
@@ -353,7 +353,7 @@ def test_dft_parser(self):
         self.assertEqual(parse_dft('wb97m-d3bjatm'), ('wb97m-v', False, ('wb97m', 'd3bj', True)))
         self.assertTrue(not dft.libxc.is_nlc('wb97m-d3bjatm'))
 
-        self.assertEqual(parse_dft('wb97x-d3zero2b'), ('wb97x-v', False, ('wb97x', 'd3zero', False)))
+        self.assertEqual(parse_dft('wb97x-d3zero2b'), ('wb97x', None, ('wb97x', 'd3zero', False)))
         self.assertTrue(not dft.libxc.is_nlc('wb97x-d3zero2b'))
 
 if __name__ == "__main__":

diff --git a/pyscf/dft/xcfun.py b/pyscf/dft/xcfun.py
@@ -319,7 +319,7 @@ def is_gga(xc_code):
 
 def is_nlc(xc_code):
     enable_nlc = dft_parser.parse_dft(xc_code)[1]
-    if not (enable_nlc is None and enable_nlc):
+    if enable_nlc is False:
         return False
     fn_facs = parse_xc(xc_code)[1]
     return any(xid >= 5000 for xid, c in fn_facs)