The default setting of auxbasis_response for DF-Hessian

gpu4pyscf/df/df.py

@@ -40,14 +40,15 @@
 
 class DF(lib.StreamObject):
 
+    use_gpu_memory = True
+
     _keys = {'intopt', 'nao', 'naux', 'cd_low', 'mol', 'auxmol', 'use_gpu_memory'}
 
     def __init__(self, mol, auxbasis=None):
         self.mol = mol
         self.stdout = mol.stdout
         self.verbose = mol.verbose
         self.max_memory = mol.max_memory
-        self.use_gpu_memory = True
         self._auxbasis = auxbasis
 
         self.auxmol = None

gpu4pyscf/df/hessian/rhf.py

@@ -645,7 +645,7 @@ class Hessian(rhf_hess.Hessian):
 
     _keys = {'auxbasis_response',}
 
-    auxbasis_response = 1
+    auxbasis_response = 2
     partial_hess_elec = partial_hess_elec
     make_h1 = make_h1
     get_jk_mo = _get_jk_mo

gpu4pyscf/df/hessian/rks.py

@@ -107,7 +107,7 @@ class Hessian(rks_hess.Hessian):
 
     _keys = {'auxbasis_response',}
 
-    auxbasis_response = 1
+    auxbasis_response = 2
     partial_hess_elec = partial_hess_elec
     make_h1 = make_h1
     get_jk_mo = df_rhf_hess._get_jk_mo

gpu4pyscf/df/hessian/tests/test_df_rks_hessian.py

@@ -66,6 +66,7 @@ def test_df_lda(self):
 
         mf = mf.to_gpu()
         hessobj = mf.Hessian()
+        hessobj.auxbasis_response = 1
         hess_gpu = hessobj.kernel()
         assert numpy.linalg.norm(hess_cpu - hess_gpu) < 1e-5
 
@@ -81,6 +82,7 @@ def test_df_gga(self):
 
         mf = mf.to_gpu()
         hessobj = mf.Hessian()
+        hessobj.auxbasis_response = 1
         hessobj.base.cphf_grids = hessobj.base.grids
         hess_gpu = hessobj.kernel()
         assert numpy.linalg.norm(hess_cpu - hess_gpu) < 1e-5
@@ -97,11 +99,11 @@ def test_df_mgga(self):
 
         mf = mf.to_gpu()
         hessobj = mf.Hessian()
+        hessobj.auxbasis_response = 1
         hessobj.base.cphf_grids = hessobj.base.grids
         hess_gpu = hessobj.kernel()
         assert numpy.linalg.norm(hess_cpu - hess_gpu) < 1e-5
 
 if __name__ == "__main__":
     print("Full Tests for DF RKS Hessian")
     unittest.main()
-

gpu4pyscf/df/hessian/tests/test_df_uks_hessian.py

@@ -67,6 +67,7 @@ def test_df_lda(self):
 
         mf = mf.to_gpu()
         hessobj = mf.Hessian()
+        hessobj.auxbasis_response = 1
         hess_gpu = hessobj.kernel()
         assert numpy.linalg.norm(hess_cpu - hess_gpu) < 1e-5
 
@@ -82,6 +83,7 @@ def test_df_gga(self):
 
         mf = mf.to_gpu()
         hessobj = mf.Hessian()
+        hessobj.auxbasis_response = 1
         hessobj.base.cphf_grids = hessobj.base.grids
         hess_gpu = hessobj.kernel()
         assert numpy.linalg.norm(hess_cpu - hess_gpu) < 1e-5
@@ -98,11 +100,11 @@ def test_df_mgga(self):
 
         mf = mf.to_gpu()
         hessobj = mf.Hessian()
+        hessobj.auxbasis_response = 1
         hessobj.base.cphf_grids = hessobj.base.grids
         hess_gpu = hessobj.kernel()
         assert numpy.linalg.norm(hess_cpu - hess_gpu) < 1e-5
 
 if __name__ == "__main__":
     print("Full Tests for DF UKS Hessian")
     unittest.main()
-

gpu4pyscf/df/hessian/uhf.py

@@ -710,7 +710,7 @@ class Hessian(uhf_hess.Hessian):
 
     _keys = {'auxbasis_response',}
 
-    auxbasis_response = 1
+    auxbasis_response = 2
     partial_hess_elec = partial_hess_elec
     make_h1 = make_h1
     get_jk_mo = _get_jk_mo

gpu4pyscf/df/hessian/uks.py

@@ -135,7 +135,7 @@ class Hessian(uks_hess.Hessian):
 
     _keys = {'auxbasis_response',}
 
-    auxbasis_response = 1
+    auxbasis_response = 2
     partial_hess_elec = partial_hess_elec
     make_h1 = make_h1
     get_jk_mo = df_uhf_hess._get_jk_mo

gpu4pyscf/dft/gks.py

@@ -23,7 +23,7 @@ class GKS(gks.GKS, GHF):
     def __init__(self, mol, xc='LDA,VWN'):
         raise NotImplementedError
 
-    reset = rks.RKS.reset
+    reset = rks.KohnShamDFT.reset
     energy_elec = rks.RKS.energy_elec
     get_veff = NotImplemented
     nuc_grad_method = NotImplemented

gpu4pyscf/dft/rks.py

@@ -245,7 +245,21 @@ def dump_flags(self, verbose=None):
         log.info('small_rho_cutoff = %g', self.small_rho_cutoff)
         return self
 
-    reset = rks.KohnShamDFT.reset
+    def reset(self, mol=None):
+        hf.SCF.reset(self, mol)
+        self.grids.reset(mol)
+        self.nlcgrids.reset(mol)
+        self._numint.reset()
+        # The cphf_grids attribute is not available in the PySCF CPU version.
+        # In PySCF's to_gpu() function, this attribute is not initialized.
+        if hasattr(self, 'cphf_grids'):
+            self.cphf_grids.reset(self.mol)
+        else:
+            cphf_grids = self.cphf_grids = gen_grid.Grids(self.mol)
+            cphf_grids.prune = gen_grid.sg1_prune
+            cphf_grids.atom_grid = (50,194)
+        return self
+
     do_nlc = rks.KohnShamDFT.do_nlc
 
 hf.KohnShamDFT = KohnShamDFT
@@ -264,19 +278,6 @@ def dump_flags(self, verbose=None):
         hf.RHF.dump_flags(self, verbose)
         return KohnShamDFT.dump_flags(self, verbose)
 
-    def reset(self, mol=None):
-        hf.SCF.reset(self, mol)
-        self.grids.reset(mol)
-        self.nlcgrids.reset(mol)
-        self._numint.reset()
-        # The cphf_grids attribute is not available in the PySCF CPU version.
-        # In PySCF's to_gpu() function, this attribute is not properly
-        # initialized. mol of the KS object must be used for initialization.
-        if mol is None:
-            mol = self.mol
-        self.cphf_grids.reset(mol)
-        return self
-
     def nuc_grad_method(self):
         from gpu4pyscf.grad import rks as rks_grad
         return rks_grad.Gradients(self)

gpu4pyscf/dft/uks.py

@@ -119,17 +119,8 @@ def __init__(self, mol, xc='LDA,VWN'):
     energy_elec = energy_elec
     energy_tot = hf.RHF.energy_tot
     init_guess_by_vsap = uks_cpu.UKS.init_guess_by_vsap
-
     to_hf = NotImplemented
 
-    def reset(self, mol=None):
-        hf.SCF.reset(self, mol)
-        self.grids.reset(mol)
-        self.nlcgrids.reset(mol)
-        self.cphf_grids.reset(mol)
-        self._numint.reset()
-        return self
-
     def nuc_grad_method(self):
         from gpu4pyscf.grad import uks as uks_grad
         return uks_grad.Gradients(self)

gpu4pyscf/lib/tests/test_to_gpu.py

@@ -89,6 +89,7 @@ def test_df_RHF(self):
         mf = scf.RHF(mol).density_fit().run()
         mf.conv_tol_cpscf = 1e-7
         hobj = mf.Hessian().to_gpu()
+        hobj.auxbasis_response = 1
         h = hobj.kernel()
         assert numpy.abs(lib.fp(h) - 2.198079352288524) < 1e-4
 
@@ -106,6 +107,7 @@ def test_df_b3lyp(self):
         mf = rks.RKS(mol, xc='b3lyp').density_fit().run()
         mf.conv_tol_cpscf = 1e-7
         hobj = mf.Hessian().to_gpu()
+        hobj.auxbasis_response = 1
         h = hobj.kernel()
         assert numpy.abs(lib.fp(h) - 2.1527804103141848) < 1e-4
 
@@ -123,10 +125,10 @@ def test_df_RKS(self):
         mf = rks.RKS(mol, xc='wb97x').density_fit().run()
         mf.conv_tol_cpscf = 1e-7
         hobj = mf.Hessian().to_gpu()
+        hobj.auxbasis_response = 1
         h = hobj.kernel()
         assert numpy.abs(lib.fp(h) - 2.1858589608638384) < 1e-4
 
 if __name__ == "__main__":
     print("Full tests for to_gpu module")
     unittest.main()
-

gpu4pyscf/solvent/tests/test_pcm_hessian.py

@@ -25,8 +25,6 @@
 from gpu4pyscf.lib.cupy_helper import contract
 from gpu4pyscf.lib.multi_gpu import num_devices
 
-pyscf_211 = version.parse(pyscf.__version__) <= version.parse('2.11.0')
-
 def setUpModule():
     global mol, epsilon, lebedev_order, eps, xc, tol
     mol = gto.Mole()
@@ -325,7 +323,6 @@ def test_hess_solver_ssvpe(self):
 
         assert abs(ref_grad_vmat - test_grad_vmat).max() < 1e-9
 
-    @pytest.mark.skipif(pyscf_211, reason='requires pyscf 2.12 or higher')
     def test_to_gpu_to_cpu(self):
         mol = gto.Mole()
         mol.atom = '''
@@ -358,7 +355,10 @@ def test_to_gpu_to_cpu(self):
         mf.kernel()
         hessobj = mf.Hessian()
         # The auxbasis_response attribute was not handled in pyscf-2.11
-        hessobj.auxbasis_response = 2
+        if version.parse(pyscf.__version__) <= version.parse('2.11.0'):
+            hessobj.auxbasis_response = 2
+        else:
+            hessobj.auxbasis_response = 1
         hess_gpu = hessobj.kernel()
         hessobj = hessobj.to_cpu()
         hess_cpu = hessobj.kernel()

gpu4pyscf/solvent/tests/test_smd_hessian.py

@@ -24,8 +24,6 @@
 from gpu4pyscf.solvent import smd
 from packaging import version
 
-pyscf_211 = version.parse(pyscf.__version__) <= version.parse('2.11.0')
-
 def setUpModule():
     global mol
     mol = gto.Mole()
@@ -226,7 +224,6 @@ def test_Br(self):
         _check_hess(atom, solvent='water')
         _check_hess(atom, solvent='toluene')
 
-    @pytest.mark.skipif(pyscf_211, reason='requires pyscf 2.12 or higher')
     def test_to_gpu_to_cpu(self):
         mf = dft.RKS(mol, xc='b3lyp').SMD()
         mf.conv_tol = 1e-12
@@ -246,7 +243,10 @@ def test_to_gpu_to_cpu(self):
         mf.conv_tol_cpscf = 1e-7
         mf.kernel()
         hessobj = mf.Hessian()
-        hessobj.auxbasis_response = 2
+        if version.parse(pyscf.__version__) <= version.parse('2.11.0'):
+            hessobj.auxbasis_response = 2
+        else:
+            hessobj.auxbasis_response = 1
         hess_gpu = hessobj.kernel()
         hessobj = hessobj.to_cpu()
         hess_cpu = hessobj.kernel()