Merge pull request #154 from MatthewRHermes/remove_mcpdft_1

[FEATURE TRANSFER] [possibly unnecessary] Remove MC-PDFT (1/2)

Author: MatthewRHermes

examples/mcpdft/00-simple_mcpdft.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
 
@@ -8,15 +12,6 @@
 
 mf = scf.RHF (mol).run ()
 
-# The translation of Meta-GGAs and hybrid-Meta-GGAs [PNAS, 122, 1, 2025, e2419413121; https://doi.org/10.1073/pnas.2419413121]
-
-# Translated-Meta-GGA
-mc = mcpdft.CASCI(mf, 'tM06L', 6, 8).run ()
-
-# Hybrid-Translated-Meta-GGA
-tM06L0 = 't' + mcpdft.hyb('M06L',0.25, hyb_type='average')
-mc = mcpdft.CASCI(mf, tM06L0, 6, 8).run ()
-
 # MC23: meta-hybrid on-top functional [PNAS, 122, 1, 2025, e2419413121; https://doi.org/10.1073/pnas.2419413121]
 
 # State-Specific