PySCF 2.5 compatibility

MatthewRHermes · Feb 5, 2024 · e43b6d3 · e43b6d3
1 parent 21a1a51
commit e43b6d3
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/my_dmet/pyscf_rhf.py b/my_dmet/pyscf_rhf.py
@@ -115,14 +115,14 @@ def __init__(self, my_mf):
             self.__dict__.update (my_mf.__dict__)
 
         def get_fock (self, h1e=None, s1e=None, vhf=None, dm=None, cycle=1, diis=None,
-            diis_start_cycle=None, level_shift_factor=None, damp_factor=None):
+            diis_start_cycle=None, level_shift_factor=None, damp_factor=None, fock_last=None):
 
             if vhf is None: vhf = self.get_veff (self.mol, dm)
             vhf[0] += h1e_s
             vhf[1] -= h1e_s
             return super().get_fock (h1e=h1e, s1e=s1e, vhf=vhf, dm=dm, cycle=cycle, diis=diis,
                 diis_start_cycle=diis_start_cycle, level_shift_factor=level_shift_factor,
-                damp_factor=damp_factor)
+                damp_factor=damp_factor, fock_last=fock_last)
 
         def energy_elec (self, dm=None, h1e=None, vhf=None):
             if dm is None: dm = self.make_rdm1 ()

diff --git a/pyscf_version.txt b/pyscf_version.txt
@@ -1 +1 @@
-git+https://github.com/pyscf/pyscf.git@0e0345b751a44023c56dcdaa4f4b69075a547443
+git+https://github.com/pyscf/pyscf.git@6f8ce439fbe0c26ec4d226e2225b28c7f668f922
Original file line number	Diff line number	Diff line change
		@@ -1 +1 @@
		git+https://github.com/pyscf/pyscf.git@0e0345b751a44023c56dcdaa4f4b69075a547443
		git+https://github.com/pyscf/pyscf.git@6f8ce439fbe0c26ec4d226e2225b28c7f668f922