partial forward-comp pyscf #2342; pyscf-forge #57

Still need to figure out how to deal with laspdft chkfile, after
pyscf-forge #57 is fixed

tests/fci/test_sanmix_casscf.py

@@ -4,25 +4,28 @@
 from mrh.my_pyscf.fci import csf_solver
 from mrh.my_pyscf.mcscf.addons import state_average_n_mix
 
-mol = gto.M (atom = 'O 0 0 0; H 1.145 0 0', basis='6-31g', symmetry=True, charge=-1, spin=0, verbose=0, output='/dev/null')
-mf = scf.RHF (mol).set (conv_tol=1e-10).run ()
-mc = mcscf.CASSCF (mf, 8, 8).set (conv_tol=1e-10).run ()
-
-anion = csf_solver (mol, smult=1)
-anion.wfnsym = 'A1'
-
-rad1 = csf_solver (mol, smult=2)
-rad1.spin = 1
-rad1.charge = 1
-rad1.wfnsym = 'E1x'
-
-rad2 = csf_solver (mol, smult=2)
-rad2.spin = 1
-rad2.charge = 1
-rad2.wfnsym = 'E1y'
-
-mc = state_average_n_mix (mc, [anion, rad1, rad2], [1.0/3.0,]*3)
-mc.kernel ()
+def setUpModule():
+    global mol, mf, mc, anion, rad1, rad2
+    mol = gto.M (atom = 'O 0 0 0; H 1.145 0 0', basis='6-31g', symmetry=True, charge=-1, spin=0, verbose=0, output='/dev/null')
+    mf = scf.RHF (mol).set (conv_tol=1e-10).run ()
+    mc = mcscf.CASSCF (mf, 8, 8).set (conv_tol=1e-10).run ()
+    mc.ci = None
+
+    anion = csf_solver (mol, smult=1)
+    anion.wfnsym = 'A1'
+
+    rad1 = csf_solver (mol, smult=2)
+    rad1.spin = 1
+    rad1.charge = 1
+    rad1.wfnsym = 'E1x'
+
+    rad2 = csf_solver (mol, smult=2)
+    rad2.spin = 1
+    rad2.charge = 1
+    rad2.wfnsym = 'E1y'
+
+    mc = state_average_n_mix (mc, [anion, rad1, rad2], [1.0/3.0,]*3)
+    mc.kernel ()
 
 def tearDownModule():
     global mol, mf, mc, anion, rad1, rad2

tests/mcpdft/test_grad_mcpdft_dupe.py

@@ -40,12 +40,12 @@ def auto_setup (xyz='Li 0 0 0\nH 1.5 0 0'):
     solver_S = fci.solver (mol_nosym, singlet=True).set (spin=0, nroots=2)
     solver_T = fci.solver (mol_nosym, singlet=False).set (spin=2, nroots=3)
     mcp_sa_1 = mcp_ss_nosym.state_average_mix (
-        [solver_S,solver_T], [1.0/5,]*5).run ()
+        [solver_S,solver_T], [1.0/5,]*5).set (ci=None).run ()
     solver_A1 = fci.solver (mol_sym).set (wfnsym='A1', nroots=3)
     solver_E1x = fci.solver (mol_sym).set (wfnsym='E1x', nroots=1, spin=2)
     solver_E1y = fci.solver (mol_sym).set (wfnsym='E1y', nroots=1, spin=2)
     mcp_sa_2 = mcp_ss_sym.state_average_mix (
-        [solver_A1,solver_E1x,solver_E1y], [1.0/5,]*5).run ()
+        [solver_A1,solver_E1x,solver_E1y], [1.0/5,]*5).set (ci=None).run ()
     mcp = [[mcp_ss_nosym, mcp_ss_sym], [mcp_sa_0, mcp_sa_1, mcp_sa_2]]
     nosym = [mol_nosym, mf_nosym, mc_nosym]
     sym = [mol_sym, mf_sym, mc_sym]

tests/mcpdft/test_mcpdft_dupe.py

@@ -37,12 +37,12 @@ def auto_setup (xyz='Li 0 0 0\nH 1.5 0 0', fnal='tPBE'):
     solver_S = fci.solver (mol_nosym, singlet=True).set (spin=0, nroots=2)
     solver_T = fci.solver (mol_nosym, singlet=False).set (spin=2, nroots=3)
     mcp_sa_1 = mcp_ss_nosym.state_average_mix (
-        [solver_S,solver_T], [1.0/5,]*5).run (conv_tol=1e-8)
+        [solver_S,solver_T], [1.0/5,]*5).set (ci=None).run (conv_tol=1e-8)
     solver_A1 = fci.solver (mol_sym).set (wfnsym='A1', nroots=3)
     solver_E1x = fci.solver (mol_sym).set (wfnsym='E1x', nroots=1, spin=2)
     solver_E1y = fci.solver (mol_sym).set (wfnsym='E1y', nroots=1, spin=2)
     mcp_sa_2 = mcp_ss_sym.state_average_mix (
-        [solver_A1,solver_E1x,solver_E1y], [1.0/5,]*5).run (conv_tol=1e-8)
+        [solver_A1,solver_E1x,solver_E1y], [1.0/5,]*5).set (ci=None).run (conv_tol=1e-8)
     mcp = [[mcp_ss_nosym, mcp_ss_sym], [mcp_sa_0, mcp_sa_1, mcp_sa_2]]
     nosym = [mol_nosym, mf_nosym, mc_nosym]
     sym = [mol_sym, mf_sym, mc_sym]