Testing with latest pyscf

pyproject.toml

@@ -41,7 +41,7 @@ dependencies = [
     "scipy>=1.1.0,<=1.10.0",
     "h5py>=2.7",
     "cvxpy>=1.1",
-    "pyscf @ git+https://github.com/pyscf/pyscf@e90d8342e29446365f8570682af4a65fe16be27c",
+    "pyscf @ git+https://github.com/pyscf/pyscf@master",
 ]
 dynamic = ["version"]
 

vayesta/core/qemb/qemb.py

@@ -339,7 +339,7 @@ def init_mf(self, mf):
         mf = copy.copy(mf)
         self.log.debugv("type(mf)= %r", type(mf))
         # If the mean-field has k-points, automatically fold to the supercell:
-        if getattr(mf, "kpts", None) is not None:
+        if isinstance(mf, pyscf.pbc.scf.khf.KSCF):
             with log_time(self.log.timing, "Time for k->G folding of MOs: %s"):
                 mf = fold_scf(mf)
         if isinstance(mf, FoldedSCF):

vayesta/dmet/__init__.py

@@ -21,9 +21,9 @@
 
 def DMET(mf, *args, **kwargs):
     """Determine restricted or unrestricted by inspection of mean-field object"""
-    if isinstance(mf, pyscf.scf.uhf.UHF):
+    if isinstance(mf, pyscf.scf.uhf.UHF) or isinstance(mf, pyscf.pbc.scf.uhf.UHF) or isinstance(mf, pyscf.pbc.scf.kuhf.KUHF):
         return UDMET(mf, *args, **kwargs)
-    elif isinstance(mf, pyscf.scf.rohf.ROHF):
+    elif isinstance(mf, pyscf.scf.rohf.ROHF) or isinstance(mf, pyscf.pbc.scf.rohf.ROHF) or isinstance(mf, pyscf.pbc.scf.krohf.KROHF):
         log.warning("Converting ROHF reference to UHF")
         return UDMET(mf.to_uhf(), *args, **kwargs)
     return RDMET(mf, *args, **kwargs)

vayesta/edmet/__init__.py

@@ -15,9 +15,9 @@
 
 def EDMET(mf, *args, **kwargs):
     """Determine restricted or unrestricted by inspection of mean-field object"""
-    if isinstance(mf, pyscf.scf.uhf.UHF):
+    if isinstance(mf, pyscf.scf.uhf.UHF) or isinstance(mf, pyscf.pbc.scf.uhf.UHF) or isinstance(mf, pyscf.pbc.scf.kuhf.KUHF):
         return UEDMET(mf, *args, **kwargs)
-    elif isinstance(mf, pyscf.scf.rohf.ROHF):
+    elif isinstance(mf, pyscf.scf.rohf.ROHF) or isinstance(mf, pyscf.pbc.scf.rohf.ROHF) or isinstance(mf, pyscf.pbc.scf.krohf.KROHF):
         log.warning("Converting ROHF reference to UHF")
         return UEMET(mf.to_uhf(), *args, **kwargs)
     return REDMET(mf, *args, **kwargs)

vayesta/ewf/__init__.py

@@ -16,9 +16,9 @@
 
 def EWF(mf, *args, **kwargs):
     """Determine restricted or unrestricted by inspection of mean-field object"""
-    if isinstance(mf, pyscf.scf.uhf.UHF):
+    if isinstance(mf, pyscf.scf.uhf.UHF) or isinstance(mf, pyscf.pbc.scf.uhf.UHF) or isinstance(mf, pyscf.pbc.scf.kuhf.KUHF):
         return UEWF(mf, *args, **kwargs)
-    elif isinstance(mf, pyscf.scf.rohf.ROHF):
+    elif isinstance(mf, pyscf.scf.rohf.ROHF) or isinstance(mf, pyscf.pbc.scf.rohf.ROHF) or isinstance(mf, pyscf.pbc.scf.krohf.KROHF):
         log.warning("Converting ROHF reference to UHF")
         return UEWF(mf.to_uhf(), *args, **kwargs)
     return REWF(mf, *args, **kwargs)

vayesta/lattmod/latt.py

@@ -373,7 +373,7 @@ def density_fit(self):
 
 
 class LatticeRHF(LatticeSCF, pyscf.scf.hf.RHF):
-    def get_init_guess(self, mol=None, key=None):
+    def get_init_guess(self, mol=None, key=None, s1e=None):
         e, c = np.linalg.eigh(self.get_hcore())
         nocc = self.mol.nelectron // 2
         dm = 2 * np.dot(c[:, :nocc], c[:, :nocc].T)
@@ -401,7 +401,7 @@ def check_lattice_symmetry(self, dm=None):
 
 
 class LatticeUHF(LatticeSCF, pyscf.scf.uhf.UHF):
-    def get_init_guess(self, mol=None, key=None):
+    def get_init_guess(self, mol=None, key=None, s1e=None):
         e, c = np.linalg.eigh(self.get_hcore())
         nocc = self.mol.nelec
         dma = np.dot(c[:, : nocc[0]], c[:, : nocc[0]].T)

vayesta/tests/core/qemb/test_integrals.py

@@ -24,7 +24,7 @@ def tearDownClass(cls):
     @classmethod
     @cache
     def get_embedding(cls):
-        if isinstance(cls.mf, pyscf.scf.uhf.UHF):
+        if isinstance(cls.mf, pyscf.scf.uhf.UHF) or isinstance(cls.mf, pyscf.pbc.scf.uhf.UHF) or isinstance(cls.mf, pyscf.pbc.scf.kuhf.KUHF):
             emb = UEmbedding(cls.mf)
         else:
             emb = Embedding(cls.mf)