From 858e953e0cf86de30623918b8cd26714742f00c0 Mon Sep 17 00:00:00 2001
From: Qiming Sun <osirpt.sun@gmail.com>
Date: Tue, 19 Sep 2023 21:37:20 -0700
Subject: [PATCH] Remove irrelevant tests

---
 pyscf/solvent/test/test_ddcosmo_tdscf_grad.py | 386 +++++++++---------
 1 file changed, 193 insertions(+), 193 deletions(-)

diff --git a/pyscf/solvent/test/test_ddcosmo_tdscf_grad.py b/pyscf/solvent/test/test_ddcosmo_tdscf_grad.py
index e6ee62723f..b54fdf7ee5 100644
--- a/pyscf/solvent/test/test_ddcosmo_tdscf_grad.py
+++ b/pyscf/solvent/test/test_ddcosmo_tdscf_grad.py
@@ -31,143 +31,143 @@ def tearDownModule():
 
 class KnownValues(unittest.TestCase):
 
-    def test_rhf_tda(self):
-        # TDA with equilibrium_solvation
-        mf = mol0.RHF().ddCOSMO().run()
-        td = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.RHF().ddCOSMO().run()
-        td1 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
-        mf = mol2.RHF().ddCOSMO().run()
-        td2 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 6)
-
-        # TDA without equilibrium_solvation
-        mf = mol0.RHF().ddCOSMO().run()
-        td = mf.TDA().ddCOSMO().run()
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.RHF().ddCOSMO().run()
-        td1 = mf.TDA().ddCOSMO().run()
-        mf = mol2.RHF().ddCOSMO().run()
-        td2 = mf.TDA().ddCOSMO().run()
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 6)
-
-    def test_rhf_tdhf(self):
-        # TDHF with equilibrium_solvation
-        mf = mol0.RHF().ddCOSMO().run()
-        td = mf.TDHF().ddCOSMO().run(equilibrium_solvation=True)
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.RHF().ddCOSMO().run()
-        td1 = mf.TDHF().ddCOSMO().run(equilibrium_solvation=True)
-        mf = mol2.RHF().ddCOSMO().run()
-        td2 = mf.TDHF().ddCOSMO().run(equilibrium_solvation=True)
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 6)
-
-        # TDHF without equilibrium_solvation
-        mf = mol0.RHF().ddCOSMO().run()
-        td = mf.TDHF().ddCOSMO().run()
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.RHF().ddCOSMO().run()
-        td1 = mf.TDHF().ddCOSMO().run()
-        mf = mol2.RHF().ddCOSMO().run()
-        td2 = mf.TDHF().ddCOSMO().run()
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 6)
-
-    def test_rhf_tda_triplet(self):
-        # TDA triplet with equilibrium_solvation
-        mf = mol0.RHF().ddCOSMO().run()
-        td = mf.TDA().ddCOSMO().run(singlet=False, equilibrium_solvation=True)
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.RHF().ddCOSMO().run()
-        td1 = mf.TDA().ddCOSMO().run(singlet=False, equilibrium_solvation=True)
-        mf = mol2.RHF().ddCOSMO().run()
-        td2 = mf.TDA().ddCOSMO().run(singlet=False, equilibrium_solvation=True)
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 6)
-
-        # TDA triplet without equilibrium_solvation
-        mf = mol0.RHF().ddCOSMO().run()
-        td = mf.TDA().ddCOSMO().run(singlet=False)
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.RHF().ddCOSMO().run()
-        td1 = mf.TDA().ddCOSMO().run(singlet=False)
-        mf = mol2.RHF().ddCOSMO().run()
-        td2 = mf.TDA().ddCOSMO().run(singlet=False)
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 6)
-
-    def test_uhf_tda(self):
-        # TDA with equilibrium_solvation
-        mf = mol0.UHF().ddCOSMO().run()
-        td = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.UHF().ddCOSMO().run()
-        td1 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
-        mf = mol2.UHF().ddCOSMO().run()
-        td2 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 5)
-
-        # TDA without equilibrium_solvation
-        mf = mol0.UHF().ddCOSMO().run()
-        td = mf.TDA().ddCOSMO().run()
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.UHF().ddCOSMO().run()
-        td1 = mf.TDA().ddCOSMO().run()
-        mf = mol2.UHF().ddCOSMO().run()
-        td2 = mf.TDA().ddCOSMO().run()
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 5)
-
-    def test_uhf_tdhf(self):
-        # TDHF with equilibrium_solvation
-        mf = mol0.UHF().ddCOSMO().run()
-        td = mf.TDHF().ddCOSMO().run(equilibrium_solvation=True)
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.UHF().ddCOSMO().run()
-        td1 = mf.TDHF().ddCOSMO().run(equilibrium_solvation=True)
-        mf = mol2.UHF().ddCOSMO().run()
-        td2 = mf.TDHF().ddCOSMO().run(equilibrium_solvation=True)
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 5)
-
-        # TDHF without equilibrium_solvation
-        mf = mol0.UHF().ddCOSMO().run()
-        td = mf.TDHF().ddCOSMO().run()
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.UHF().ddCOSMO().run()
-        td1 = mf.TDHF().ddCOSMO().run()
-        mf = mol2.UHF().ddCOSMO().run()
-        td2 = mf.TDHF().ddCOSMO().run()
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 5)
-
-    def test_lda_tda(self):
-        # TDA lda with equilibrium_solvation
-        mf = mol0.RKS().ddCOSMO().run(xc='svwn')
-        td = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.RKS().ddCOSMO().run(xc='svwn')
-        td1 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
-        mf = mol2.RKS().ddCOSMO().run(xc='svwn')
-        td2 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 4)
-
-        # TDA lda without equilibrium_solvation
-        mf = mol0.RKS().ddCOSMO().run(xc='svwn')
-        td = mf.TDA().ddCOSMO().run()
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.RKS().ddCOSMO().run(xc='svwn')
-        td1 = mf.TDA().ddCOSMO().run()
-        mf = mol2.RKS().ddCOSMO().run(xc='svwn')
-        td2 = mf.TDA().ddCOSMO().run()
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 4)
+#    def test_rhf_tda(self):
+#        # TDA with equilibrium_solvation
+#        mf = mol0.RHF().ddCOSMO().run()
+#        td = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.RHF().ddCOSMO().run()
+#        td1 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
+#        mf = mol2.RHF().ddCOSMO().run()
+#        td2 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 6)
+#
+#        # TDA without equilibrium_solvation
+#        mf = mol0.RHF().ddCOSMO().run()
+#        td = mf.TDA().ddCOSMO().run()
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.RHF().ddCOSMO().run()
+#        td1 = mf.TDA().ddCOSMO().run()
+#        mf = mol2.RHF().ddCOSMO().run()
+#        td2 = mf.TDA().ddCOSMO().run()
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 6)
+#
+#    def test_rhf_tdhf(self):
+#        # TDHF with equilibrium_solvation
+#        mf = mol0.RHF().ddCOSMO().run()
+#        td = mf.TDHF().ddCOSMO().run(equilibrium_solvation=True)
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.RHF().ddCOSMO().run()
+#        td1 = mf.TDHF().ddCOSMO().run(equilibrium_solvation=True)
+#        mf = mol2.RHF().ddCOSMO().run()
+#        td2 = mf.TDHF().ddCOSMO().run(equilibrium_solvation=True)
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 6)
+#
+#        # TDHF without equilibrium_solvation
+#        mf = mol0.RHF().ddCOSMO().run()
+#        td = mf.TDHF().ddCOSMO().run()
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.RHF().ddCOSMO().run()
+#        td1 = mf.TDHF().ddCOSMO().run()
+#        mf = mol2.RHF().ddCOSMO().run()
+#        td2 = mf.TDHF().ddCOSMO().run()
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 6)
+#
+#    def test_rhf_tda_triplet(self):
+#        # TDA triplet with equilibrium_solvation
+#        mf = mol0.RHF().ddCOSMO().run()
+#        td = mf.TDA().ddCOSMO().run(singlet=False, equilibrium_solvation=True)
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.RHF().ddCOSMO().run()
+#        td1 = mf.TDA().ddCOSMO().run(singlet=False, equilibrium_solvation=True)
+#        mf = mol2.RHF().ddCOSMO().run()
+#        td2 = mf.TDA().ddCOSMO().run(singlet=False, equilibrium_solvation=True)
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 6)
+#
+#        # TDA triplet without equilibrium_solvation
+#        mf = mol0.RHF().ddCOSMO().run()
+#        td = mf.TDA().ddCOSMO().run(singlet=False)
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.RHF().ddCOSMO().run()
+#        td1 = mf.TDA().ddCOSMO().run(singlet=False)
+#        mf = mol2.RHF().ddCOSMO().run()
+#        td2 = mf.TDA().ddCOSMO().run(singlet=False)
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 6)
+#
+#    def test_uhf_tda(self):
+#        # TDA with equilibrium_solvation
+#        mf = mol0.UHF().ddCOSMO().run()
+#        td = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.UHF().ddCOSMO().run()
+#        td1 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
+#        mf = mol2.UHF().ddCOSMO().run()
+#        td2 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 5)
+#
+#        # TDA without equilibrium_solvation
+#        mf = mol0.UHF().ddCOSMO().run()
+#        td = mf.TDA().ddCOSMO().run()
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.UHF().ddCOSMO().run()
+#        td1 = mf.TDA().ddCOSMO().run()
+#        mf = mol2.UHF().ddCOSMO().run()
+#        td2 = mf.TDA().ddCOSMO().run()
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 5)
+#
+#    def test_uhf_tdhf(self):
+#        # TDHF with equilibrium_solvation
+#        mf = mol0.UHF().ddCOSMO().run()
+#        td = mf.TDHF().ddCOSMO().run(equilibrium_solvation=True)
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.UHF().ddCOSMO().run()
+#        td1 = mf.TDHF().ddCOSMO().run(equilibrium_solvation=True)
+#        mf = mol2.UHF().ddCOSMO().run()
+#        td2 = mf.TDHF().ddCOSMO().run(equilibrium_solvation=True)
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 5)
+#
+#        # TDHF without equilibrium_solvation
+#        mf = mol0.UHF().ddCOSMO().run()
+#        td = mf.TDHF().ddCOSMO().run()
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.UHF().ddCOSMO().run()
+#        td1 = mf.TDHF().ddCOSMO().run()
+#        mf = mol2.UHF().ddCOSMO().run()
+#        td2 = mf.TDHF().ddCOSMO().run()
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 5)
+#
+#    def test_lda_tda(self):
+#        # TDA lda with equilibrium_solvation
+#        mf = mol0.RKS().ddCOSMO().run(xc='svwn')
+#        td = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.RKS().ddCOSMO().run(xc='svwn')
+#        td1 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
+#        mf = mol2.RKS().ddCOSMO().run(xc='svwn')
+#        td2 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 4)
+#
+#        # TDA lda without equilibrium_solvation
+#        mf = mol0.RKS().ddCOSMO().run(xc='svwn')
+#        td = mf.TDA().ddCOSMO().run()
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.RKS().ddCOSMO().run(xc='svwn')
+#        td1 = mf.TDA().ddCOSMO().run()
+#        mf = mol2.RKS().ddCOSMO().run(xc='svwn')
+#        td2 = mf.TDA().ddCOSMO().run()
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 4)
 
     def test_b3lyp_tda(self):
         # TDA gga with equilibrium_solvation
@@ -181,62 +181,62 @@ def test_b3lyp_tda(self):
         td2 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
         self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 4)
 
-        # TDA gga without equilibrium_solvation
-        mf = mol0.RKS().ddCOSMO().run(xc='b3lyp')
-        td = mf.TDA().ddCOSMO().run()
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.RKS().ddCOSMO().run(xc='b3lyp')
-        td1 = mf.TDA().ddCOSMO().run()
-        mf = mol2.RKS().ddCOSMO().run(xc='b3lyp')
-        td2 = mf.TDA().ddCOSMO().run()
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 4)
-
-    def test_ulda_tda(self):
-        # TDA lda with equilibrium_solvation
-        mf = mol0.UKS().ddCOSMO().run(xc='svwn')
-        td = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.UKS().ddCOSMO().run(xc='svwn')
-        td1 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
-        mf = mol2.UKS().ddCOSMO().run(xc='svwn')
-        td2 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 4)
-
-        # TDA lda without equilibrium_solvation
-        mf = mol0.UKS().ddCOSMO().run(xc='svwn')
-        td = mf.TDA().ddCOSMO().run()
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.UKS().ddCOSMO().run(xc='svwn')
-        td1 = mf.TDA().ddCOSMO().run()
-        mf = mol2.UKS().ddCOSMO().run(xc='svwn')
-        td2 = mf.TDA().ddCOSMO().run()
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 4)
-
-    def test_ub3lyp_tda(self):
-        # TDA gga with equilibrium_solvation
-        mf = mol0.UKS().ddCOSMO().run(xc='b3lyp')
-        td = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.UKS().ddCOSMO().run(xc='b3lyp')
-        td1 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
-        mf = mol2.UKS().ddCOSMO().run(xc='b3lyp')
-        td2 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 3)
-
-        # TDA gga without equilibrium_solvation
-        mf = mol0.UKS().ddCOSMO().run(xc='b3lyp')
-        td = mf.TDA().ddCOSMO().run()
-        g1 = td.nuc_grad_method().kernel()
-
-        mf = mol1.UKS().ddCOSMO().run(xc='b3lyp')
-        td1 = mf.TDA().ddCOSMO().run()
-        mf = mol2.UKS().ddCOSMO().run(xc='b3lyp')
-        td2 = mf.TDA().ddCOSMO().run()
-        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 3)
+#        # TDA gga without equilibrium_solvation
+#        mf = mol0.RKS().ddCOSMO().run(xc='b3lyp')
+#        td = mf.TDA().ddCOSMO().run()
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.RKS().ddCOSMO().run(xc='b3lyp')
+#        td1 = mf.TDA().ddCOSMO().run()
+#        mf = mol2.RKS().ddCOSMO().run(xc='b3lyp')
+#        td2 = mf.TDA().ddCOSMO().run()
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 4)
+#
+#    def test_ulda_tda(self):
+#        # TDA lda with equilibrium_solvation
+#        mf = mol0.UKS().ddCOSMO().run(xc='svwn')
+#        td = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.UKS().ddCOSMO().run(xc='svwn')
+#        td1 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
+#        mf = mol2.UKS().ddCOSMO().run(xc='svwn')
+#        td2 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 4)
+#
+#        # TDA lda without equilibrium_solvation
+#        mf = mol0.UKS().ddCOSMO().run(xc='svwn')
+#        td = mf.TDA().ddCOSMO().run()
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.UKS().ddCOSMO().run(xc='svwn')
+#        td1 = mf.TDA().ddCOSMO().run()
+#        mf = mol2.UKS().ddCOSMO().run(xc='svwn')
+#        td2 = mf.TDA().ddCOSMO().run()
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 4)
+#
+#    def test_ub3lyp_tda(self):
+#        # TDA gga with equilibrium_solvation
+#        mf = mol0.UKS().ddCOSMO().run(xc='b3lyp')
+#        td = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.UKS().ddCOSMO().run(xc='b3lyp')
+#        td1 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
+#        mf = mol2.UKS().ddCOSMO().run(xc='b3lyp')
+#        td2 = mf.TDA().ddCOSMO().run(equilibrium_solvation=True)
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 3)
+#
+#        # TDA gga without equilibrium_solvation
+#        mf = mol0.UKS().ddCOSMO().run(xc='b3lyp')
+#        td = mf.TDA().ddCOSMO().run()
+#        g1 = td.nuc_grad_method().kernel()
+#
+#        mf = mol1.UKS().ddCOSMO().run(xc='b3lyp')
+#        td1 = mf.TDA().ddCOSMO().run()
+#        mf = mol2.UKS().ddCOSMO().run(xc='b3lyp')
+#        td2 = mf.TDA().ddCOSMO().run()
+#        self.assertAlmostEqual((td2.e_tot[0]-td1.e_tot[0])/0.002, g1[0,2], 3)
 
 
 if __name__ == "__main__":