disable wb97x-d3, wb97x-d

sunqm · Mar 11, 2024 · e69beaf · e69beaf
1 parent 3657f67
commit e69beaf
Show file tree

Hide file tree

Showing 2 changed files with 11 additions and 5 deletions.
diff --git a/pyscf/dft/dft_parser.py b/pyscf/dft/dft_parser.py
@@ -37,9 +37,14 @@ def parse_dft(dft_method):
     xc = dft_method
     disp = None
 
-    # special cases
+    # special cases:
+    # - wb97x-d is not supported yet
+    # - wb97*-d3bj is wb97*-v with d3bj
+    # - wb97x-d3 is not supported yet
+    # - 3c method is not supported yet
+
     if method_lower == 'wb97x-d':
-        raise NotImplementedError('wb97x-d is not supported')
+        raise NotImplementedError('wb97x-d is not supported yet.')
 
     if method_lower == 'wb97m-d3bj':
         return 'wb97m-v', False, ('wb97m', 'd3bj', False)
@@ -49,8 +54,9 @@ def parse_dft(dft_method):
         return 'wb97x-v', False, ('wb97x', 'd3bj', False)
 
     # J. Chem. Theory Comput. 2013, 9, 1, 263–272
-    if method_lower in ['wb97x-d3', 'wb97x-d3zero']:
-        return 'wb97x-d3', False, ('wb97x', 'd3zero', False)
+    if method_lower in ['wb97x-d3']:
+        return NotADirectoryError('wb97x-d3 is not supported yet.')
+
     if method_lower.endswith('-3c'):
         raise NotImplementedError('*-3c methods are not supported yet.')
 

diff --git a/pyscf/dft/test/test_h2o.py b/pyscf/dft/test/test_h2o.py
@@ -565,7 +565,7 @@ def test_dispersion(self):
         mf.xc = 'B3LYP'
         mf.disp = 'd3bj'
         mf.run(xc='B3LYP')
-        self.assertAlmostEqual(mf.e_tot, -76.38945547396322, 9)
+        self.assertAlmostEqual(mf.e_tot, -76.38552043811778, 9)
 
     def test_reset(self):
         mf = dft.RKS(h2o).newton()