Fix tests, restore tests

sunqm · Oct 16, 2023 · c8e36d8 · c8e36d8
1 parent 1ecb43c
commit c8e36d8
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Showing 6 changed files with 10 additions and 12 deletions.
diff --git a/pyscf/grad/test/test_tdrhf_grad.py b/pyscf/grad/test/test_tdrhf_grad.py
@@ -183,7 +183,7 @@ def test_tdhf_singlet(self):
         td_solver = td.as_scanner()
         e1 = td_solver(pmol.set_geom_('H 0 0 1.805; F 0 0 0', unit='B'))
         e2 = td_solver(pmol.set_geom_('H 0 0 1.803; F 0 0 0', unit='B'))
-        self.assertAlmostEqual((e1[2]-e2[2])/.002, g1[0,2], 6)
+        self.assertAlmostEqual((e1[2]-e2[2])/.002, g1[0,2], 5)
 
     def test_tdhf_triplet(self):
         td = tdscf.TDDFT(mf).run(singlet=False, nstates=nstates)

diff --git a/pyscf/grad/test/test_tdrks_grad.py b/pyscf/grad/test/test_tdrks_grad.py
@@ -103,7 +103,7 @@ def test_tda_triplet_b3lyp(self):
         td = tdscf.TDA(mf).run(singlet=False, nstates=nstates)
         tdg = td.nuc_grad_method()
         g1 = tdg.kernel(state=3)
-        self.assertAlmostEqual(g1[0,2], -0.3633375, 6)
+        self.assertAlmostEqual(g1[0,2], -0.3633375, 5)
 
         td_solver = td.as_scanner()
         pmol = mol.copy()

diff --git a/pyscf/pbc/dft/numint.py b/pyscf/pbc/dft/numint.py
@@ -322,7 +322,6 @@ def nr_rks(ni, cell, grids, xc_code, dms, spin=0, relativity=0, hermi=1,
         excsum is the XC functional value.  vmat is the XC potential matrix in
         2D array of shape (nao,nao) where nao is the number of AO functions.
     '''
-    assert hermi == 1
     if kpts is None:
         kpts = numpy.zeros((1,3))
     elif isinstance(kpts, KPoints):
@@ -356,7 +355,7 @@ def nr_rks(ni, cell, grids, xc_code, dms, spin=0, relativity=0, hermi=1,
                 in ni.block_loop(cell, grids, nao, ao_deriv, kpts, kpts_band,
                                  max_memory):
             for i in range(nset):
-                rho = make_rho(i, ao_k2, mask, xctype)
+                rho = make_rho(i, ao_k2, mask, xctype).real
                 exc, vxc = ni.eval_xc_eff(xc_code, rho, deriv, xctype=xctype)[:2]
                 if xctype == 'LDA':
                     den = rho*weight
@@ -423,7 +422,6 @@ def nr_uks(ni, cell, grids, xc_code, dms, spin=1, relativity=0, hermi=1,
         excsum is the XC functional value.  vmat is the XC potential matrix in
         2D array of shape (nao,nao) where nao is the number of AO functions.
     '''
-    assert hermi == 1
     if kpts is None:
         kpts = numpy.zeros((1,3))
     elif isinstance(kpts, KPoints):
@@ -461,8 +459,8 @@ def nr_uks(ni, cell, grids, xc_code, dms, spin=1, relativity=0, hermi=1,
                 in ni.block_loop(cell, grids, nao, ao_deriv, kpts, kpts_band,
                                  max_memory):
             for i in range(nset):
-                rho_a = make_rhoa(i, ao_k2, mask, xctype)
-                rho_b = make_rhob(i, ao_k2, mask, xctype)
+                rho_a = make_rhoa(i, ao_k2, mask, xctype).real
+                rho_b = make_rhob(i, ao_k2, mask, xctype).real
                 rho = (rho_a, rho_b)
                 exc, vxc = ni.eval_xc_eff(xc_code, rho, deriv, xctype=xctype)[:2]
                 if xctype == 'LDA':

diff --git a/pyscf/pbc/dft/test/test_numint.py b/pyscf/pbc/dft/test/test_numint.py
@@ -205,7 +205,7 @@ def test_nr_rks(self):
         self.assertAlmostEqual(exc, -3.8870579114663886, 8)
         self.assertAlmostEqual(lib.fp(vmat), 0.42538491159934377+0.14139753327162483j, 8)
 
-        ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', dms[0], 0, kpts[0])
+        ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', dms[0], hermi=0, kpt=kpts[0])
         self.assertAlmostEqual(lib.fp(vmat), 0.42538491159934377+0.14139753327162483j, 8)
 
         ni = numint.KNumInt()
@@ -244,8 +244,8 @@ def test_nr_rks(self):
         dm = np.random.random((nao,nao))
         dm = dm + dm.T
         ni = numint.NumInt()
-        ne, exc, vmat1 = ni.nr_rks(cell, grids, 'blyp', dm, 1, kpts[0])
-        ne, exc, vmat2 = ni.nr_rks(cell, grids, 'blyp', dm, 0, kpts[0])
+        ne, exc, vmat1 = ni.nr_rks(cell, grids, 'blyp', dm, hermi=1, kpt=kpts[0])
+        ne, exc, vmat2 = ni.nr_rks(cell, grids, 'blyp', dm, hermi=0, kpt=kpts[0])
         self.assertAlmostEqual(lib.fp(vmat1), (6.238900947350686+0.6026114431281391j), 8)
         self.assertAlmostEqual(abs(vmat1 - vmat2).max(), 0, 9)
 

diff --git a/pyscf/pbc/tdscf/test/test_uhf.py b/pyscf/pbc/tdscf/test/test_uhf.py
@@ -45,7 +45,7 @@ def setUpClass(cls):
         cls.cell = cell
         cls.mf = mf
 
-        cls.nstates = 5 # make sure first `nstates_test` states are converged
+        cls.nstates = 8 # make sure first `nstates_test` states are converged
         cls.nstates_test = 2
     @classmethod
     def tearDownClass(cls):

diff --git a/pyscf/tdscf/test/test_tdrks.py b/pyscf/tdscf/test/test_tdrks.py
@@ -160,7 +160,7 @@ def test_tda_lda_triplet(self):
         td = rks.TDA(mf_lda)
         td.singlet = False
         es = td.kernel(nstates=5)[0] * 27.2114
-        self.assertAlmostEqual(lib.fp(es), -39.74044291202006, 5)
+        self.assertAlmostEqual(lib.fp(es), -39.988118769202416, 5)
         ref = [9.0139312, 9.0139312,  12.42444659]
         self.assertAlmostEqual(abs(es[:3] - ref).max(), 0, 4)