update direct_scf_tol in examples and tests (#148)

pyscf · May 7, 2024 · bafd2d8 · bafd2d8
1 parent 05d4521
commit bafd2d8
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Showing 5 changed files with 6 additions and 7 deletions.
diff --git a/examples/dft_driver.py b/examples/dft_driver.py
@@ -54,7 +54,6 @@
 if mf_df._numint.libxc.is_nlc(mf_df.xc):
     mf_df.nlcgrids.atom_grid = (50,194)
 mf_df.direct_scf_tol = 1e-14
-mf_df.direct_scf = 1e-14
 mf_df.conv_tol = 1e-10
 mf_df.chkfile = None
 mf_df.conv_tol_cpscf = 1e-3

diff --git a/gpu4pyscf/grad/tests/test_rhf_grad.py b/gpu4pyscf/grad/tests/test_rhf_grad.py
@@ -51,7 +51,7 @@ def tearDownModule():
 
 def _check_grad(mol, tol=1e-6, disp=None):
     mf = cpu_scf.hf.RHF(mol)
-    mf.direct_scf_tol = 1e-10
+    mf.direct_scf_tol = 1e-14
     mf.disp = disp
     mf.kernel()
 
@@ -80,7 +80,7 @@ def test_grad_d4(self):
 
     def test_to_cpu(self):
         mf = gpu_scf.hf.RHF(mol_sph)
-        mf.direct_scf_tol = 1e-10
+        mf.direct_scf_tol = 1e-14
         mf.disp = 'd3bj'
         mf.kernel()
 

diff --git a/gpu4pyscf/grad/tests/test_rks_grad.py b/gpu4pyscf/grad/tests/test_rks_grad.py
@@ -120,7 +120,7 @@ def test_grad_cart(self):
     @pytest.mark.skipif(pyscf_25, reason='requires pyscf 2.6 or higher')
     def test_to_cpu(self):
         mf = gpu_rks.RKS(mol_sph, xc='b3lyp')
-        mf.direct_scf_tol = 1e-10
+        mf.direct_scf_tol = 1e-14
         mf.disp = 'd3bj'
         mf.kernel()
 

diff --git a/gpu4pyscf/grad/tests/test_uhf_grad.py b/gpu4pyscf/grad/tests/test_uhf_grad.py
@@ -50,7 +50,7 @@ def tearDownModule():
 
 def _check_grad(mol, tol=1e-6, disp=None):
     mf = scf.uhf.UHF(mol)
-    mf.direct_scf_tol = 1e-10
+    mf.direct_scf_tol = 1e-14
     mf.disp = disp
     mf.kernel()
 
@@ -83,7 +83,7 @@ def test_grad_d4(self):
 
     def test_to_cpu(self):
         mf = scf.uhf.UHF(mol_sph)
-        mf.direct_scf_tol = 1e-10
+        mf.direct_scf_tol = 1e-14
         mf.disp = 'd3bj'
         mf.kernel()
 

diff --git a/gpu4pyscf/grad/tests/test_uks_grad.py b/gpu4pyscf/grad/tests/test_uks_grad.py
@@ -119,7 +119,7 @@ def test_grad_d4(self):
     @pytest.mark.skipif(pyscf_25, reason='requires pyscf 2.6 or higher')
     def test_to_cpu(self):
         mf = uks.UKS(mol_sph, xc='b3lyp')
-        mf.direct_scf_tol = 1e-10
+        mf.direct_scf_tol = 1e-14
         mf.disp = 'd3bj'
         mf.kernel()