patch dft2.libxc -> dft.libxc in tests & example

Author: MatthewRHermes

examples/mcpdft/03-metaGGA_functionals.py

@@ -1,3 +1,7 @@
+# patch dft2.libxc (must be done before loading mpcdft module)
+from pyscf import dft
+from pyscf import dft2
+dft.libxc = dft2.libxc
 #!/usr/bin/env/python
 from pyscf import gto, scf, mcpdft
 

pyscf/dft2/test/test_grad_metagga_mcpdft.py

@@ -82,6 +82,11 @@ def diatomic(
 
 def setUpModule():
     global mols, original_grids
+    from importlib import reload
+    from pyscf import dft2
+    dft.libxc = dft2.libxc
+    reload (mcpdft)
+    reload (mcpdft.otfnal)
     mols = []
     original_grids = dft.radi.ATOM_SPECIFIC_TREUTLER_GRIDS
     dft.radi.ATOM_SPECIFIC_TREUTLER_GRIDS = False

pyscf/dft2/test/test_lpdft.py

@@ -91,6 +91,13 @@ def get_water_triplet(functional='tPBE', basis="6-31G"):
 
 def setUpModule():
     global lih, lih_4, lih_tpbe, lih_tpbe0, lih_mc23, water, t_water, original_grids
+
+    from importlib import reload
+    from pyscf import dft2
+    dft.libxc = dft2.libxc
+    reload (mcpdft)
+    reload (mcpdft.otfnal)
+
     original_grids = dft.radi.ATOM_SPECIFIC_TREUTLER_GRIDS
     dft.radi.ATOM_SPECIFIC_TREUTLER_GRIDS = False
     lih = get_lih(1.5)

pyscf/dft2/test/test_mgga.py

@@ -115,6 +115,12 @@ def setUpModule():
     global get_water_triplet, water_tm06l, water_tmc23
     global lih_tmc23_2, lih_tmc23_sa2_2, water_tmc23_2
 
+    from importlib import reload
+    from pyscf import dft2
+    dft.libxc = dft2.libxc
+    reload (mcpdft)
+    reload (mcpdft.otfnal)
+
     # register otfnal tMC23_2 which is identical to MC23
     mc232_preset = mcpdft.otfnal.OT_PRESET['MC23']
     mcpdft.otfnal.register_otfnal('MC23_2', mc232_preset)