Fix tests

Author: sunqm

pyscf/cc/dfccsd.py

@@ -35,8 +35,9 @@ def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None):
         if getattr(mf, 'with_df', None):
             self.with_df = mf.with_df
         else:
-            self.with_df = df.DF(mf.mol)
-            self.with_df.auxbasis = predefined_auxbasis(mf.mol, basis, mp2fit=True)
+            mol = mf.mol
+            self.with_df = df.DF(mol)
+            self.with_df.auxbasis = predefined_auxbasis(mol, mol.basis, mp2fit=True)
 
     def reset(self, mol=None):
         self.with_df.reset(mol)

pyscf/cc/dfuccsd.py

@@ -34,8 +34,9 @@ def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None):
         if getattr(mf, 'with_df', None):
             self.with_df = mf.with_df
         else:
-            self.with_df = df.DF(mf.mol)
-            self.with_df.auxbasis = predefined_auxbasis(mf.mol, basis, mp2fit=True)
+            mol = mf.mol
+            self.with_df = df.DF(mol)
+            self.with_df.auxbasis = predefined_auxbasis(mol, mol.basis, mp2fit=True)
 
     def reset(self, mol=None):
         self.with_df.reset(mol)

pyscf/cc/test/test_h2o.py

@@ -25,7 +25,7 @@
 from pyscf.cc import uccsd
 from pyscf.cc import gccsd
 from pyscf.cc import rccsd
-from pyscf.cc import dfccsd
+from pyscf.cc import dfccsd, dfuccsd
 
 def setUpModule():
     global mol, mf
@@ -198,8 +198,8 @@ def test_init(self):
         self.assertTrue(not isinstance(cc.CCSD(umf.newton().density_fit()), dfuccsd.UCCSD))
         self.assertTrue(isinstance(cc.CCSD(dfumf.newton().density_fit()), dfuccsd.UCCSD))
 
-        self.assertTrue(isinstance(dfmf.CCSD, dfccsd.CCSD))
-        self.assertTrue(isinstance(dfumf.CCSD, dfuccsd.UCCSD))
+        self.assertTrue(isinstance(dfmf.CCSD(), dfccsd.RCCSD))
+        self.assertTrue(isinstance(dfumf.CCSD(), dfuccsd.UCCSD))
 
         self.assertTrue(isinstance(cc.CCSD(mf, mo_coeff=mf.mo_coeff*1j), rccsd.RCCSD))
 

pyscf/gto/mole.py

@@ -3859,8 +3859,8 @@ def to_cell(self, box=None, dimension=0, margin=None):
                 # ~psi^2 is approximately ~1e-8
                 shell_radius = rcut_by_shells(self, precision=1e-4)
                 bas_coords = atom_coords[self._bas[:,ATOM_OF]]
-                upper_bound = (bas_coords + shell_radius).max(axis=0)
-                lower_bound = (bas_coords - shell_radius).min(axis=0)
+                upper_bound = (bas_coords + shell_radius[:,None]).max(axis=0)
+                lower_bound = (bas_coords - shell_radius[:,None]).min(axis=0)
                 box_size = upper_bound - lower_bound
                 box = numpy.diag(box_size)
             else:

pyscf/mcscf/df.py

@@ -63,7 +63,7 @@ def density_fit(casscf, auxbasis=None, with_df=None):
         else:
             mol = casscf.mol
             if auxbasis is None and isinstance(mol.basis, str):
-                auxbasis = predefined_auxbasis(mol, mol.basis, xc)
+                auxbasis = predefined_auxbasis(mol, mol.basis, xc='HF')
             with_df = df.DF(mol, auxbasis)
             with_df.max_memory = casscf.max_memory
             with_df.stdout = casscf.stdout

pyscf/mp/dfmp2.py

@@ -133,8 +133,9 @@ def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None, mo_energy=None):
         if getattr(mf, 'with_df', None):
             self.with_df = mf.with_df
         else:
-            self.with_df = df.DF(mf.mol)
-            self.with_df.auxbasis = predefined_auxbasis(mf.mol, basis, mp2fit=True)
+            mol = mf.mol
+            self.with_df = df.DF(mol)
+            self.with_df.auxbasis = predefined_auxbasis(mol, mol.basis, mp2fit=True)
 
         # DEBUG:
         self.force_outcore = False

pyscf/mp/dfump2.py

@@ -216,8 +216,7 @@ def init_amps(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2):
 MP2 = UMP2 = DFUMP2
 
 from pyscf import scf
-scf.uhf.UHF.DFMP2 = DFUMP2
-
+scf.uhf.UHF.DFMP2 = lib.class_as_method(DFUMP2)
 del (WITH_T2)
 
 

pyscf/mp/test/test_mp2.py

@@ -283,7 +283,7 @@ def test_rdm_complex(self):
 
     def test_init_mp2(self):
         mf0 = mf
-        mf1 = scf.RHF(gto.M(atom='H', spin=1))
+        mf1 = scf.RHF(gto.M(atom='H', spin=1)).run()
         dfmf0 = mf0.density_fit()
         dfmf1 = mf1.density_fit()
         self.assertTrue(isinstance(mp.MP2(mf0), mp.mp2.RMP2))
@@ -293,10 +293,11 @@ def test_init_mp2(self):
         self.assertTrue(isinstance(mp.MP2(mf0.newton()), mp.mp2.RMP2))
         self.assertTrue(isinstance(mp.MP2(mf1.newton()), mp.ump2.UMP2))
 
+        dfumf = dfmf0.to_uhf()
+        dfgmf = dfmf0.to_ghf()
         self.assertTrue(isinstance(dfmf0.MP2(), mp.dfmp2.DFMP2))
-        self.assertTrue(isinstance(dfmf1.MP2(), mp.dfump2.DFUMP2))
-        dfmf2 = dfmf0.to_ghf()
-        self.assertTrue(isinstance(dfmf2.MP2(), mp.dfgmp2.DFGMP2))
+        self.assertTrue(isinstance(dfumf.MP2(), mp.dfump2.DFUMP2))
+        self.assertTrue(isinstance(dfgmf.MP2(), mp.dfgmp2.DFGMP2))
 
     def test_mp2_scanner(self):
         pt_scanner = mp.MP2(mf).as_scanner()