fixed eigh solver for uhf (#92)

pyscf · Jan 30, 2024 · ab2bbda · ab2bbda
1 parent cbaa083
commit ab2bbda
Showing 1 changed file with 5 additions and 5 deletions.
diff --git a/gpu4pyscf/scf/uhf.py b/gpu4pyscf/scf/uhf.py
@@ -50,7 +50,7 @@ def spin_square(mo, s=1):
     r'''Spin square and multiplicity of UHF determinant
 
     Detailed derivataion please refers to the cpu pyscf.
-        
+
     '''
     mo_a, mo_b = mo
     nocc_a = mo_a.shape[1]
@@ -111,7 +111,7 @@ class UHF(uhf.UHF):
 
     DIIS = diis.SCF_DIIS
     get_jk = _get_jk
-    _eigh = hf.RHF._eigh
+    _eigh = staticmethod(hf.eigh)
     scf = kernel = RHF.kernel
     get_fock = get_fock
     get_hcore = hf.RHF.get_hcore
@@ -145,12 +145,12 @@ def make_rdm1(self, mo_coeff=None, mo_occ=None, **kwargs):
         if mo_occ is None:
             mo_occ = self.mo_occ
         return make_rdm1(mo_coeff, mo_occ, **kwargs)
-    
+
     def eig(self, fock, s):
         e_a, c_a = self._eigh(fock[0], s)
         e_b, c_b = self._eigh(fock[1], s)
         return cupy.array((e_a,e_b)), cupy.array((c_a,c_b))
-    
+
     def get_veff(self, mol=None, dm=None, dm_last=None, vhf_last=0, hermi=1):
         if mol is None: mol = self.mol
         if dm is None: dm = self.make_rdm1()
@@ -166,7 +166,7 @@ def get_veff(self, mol=None, dm=None, dm_last=None, vhf_last=0, hermi=1):
             vhf = vj[0] + vj[1] - vk
             vhf += vhf_last
         return vhf
-    
+
     def spin_square(self, mo_coeff=None, s=None):
         if mo_coeff is None:
             mo_coeff = (self.mo_coeff[0][:,self.mo_occ[0]>0],