PySCF(-forge) version update and test

Updated MC-DCFT interface required test file edits

pyscf-forge_version.txt

@@ -1 +1 @@
-git+https://github.com/pyscf/pyscf-forge.git@9564956cb7443394f0aacb6a51db03b5da2f69f2
+git+https://github.com/pyscf/pyscf-forge.git@6c1acbdcb8a1ac272638221b3e99c38d8fc3492f

pyscf_version.txt

@@ -1 +1 @@
-git+https://github.com/pyscf/pyscf.git@9f8fe3021ec5eeaa66c0a5b14b5e5de32a2a35dc
+git+https://github.com/pyscf/pyscf.git@08af6793e69ce899380195e89054cd9e4b918056

tests/mcdcft/test_energy_h2_dupe.py

@@ -1,55 +1,66 @@
 from pyscf import gto, scf, lib, mcscf
-from pyscf.mcdcft import mcdcft
+from pyscf.mcdcft import mcdcft, dcfnal
 #from mrh.my_pyscf.fci import csf_solver
 import unittest
 import tempfile
 import os
 
-def run(r, xc, ot_name, chkfile):
+def run(r, xc, chkfile):
     r /= 2
     mol = gto.M(atom=f'H  0 0 {r}; H 0 0 -{r}', basis='cc-pvtz', 
           symmetry=False, verbose=0)
     mf = scf.RHF(mol)
     mf.kernel()
-    mc = mcdcft.CASSCF(mf, xc, 2, 2, ot_name=ot_name, 
-                       grids_level=6)
+    mc = mcdcft.CASSCF(mf, xc, 2, 2, grids_level=6)
     #mc.fcisolver = csf_solver(mol, smult=1)
     mc.fix_spin_(ss=0)
     mc.chkfile = chkfile
     mc.kernel()
     mc.dump_mcdcft_chk(chkfile)
     return mc.e_tot
 
-def restart(xc, ot_name, chkfile):
+def restart(xc, chkfile):
     mol = lib.chkfile.load_mol(chkfile)
     mol.verbose = 0
     mf = scf.RHF(mol)
     mc = mcdcft.CASSCF(mf, None, 2, 2, grids_level=6)
     mc.load_mcdcft_chk(chkfile)
-    mc.recalculate_with_xc(xc, ot_name=ot_name, dump_chk=chkfile)
+    mc.recalculate_with_xc(xc, dump_chk=chkfile)
     return mc.e_tot
 
+cPBE_preset = dict(args=dict(f=dcfnal.f_v1, negative_rho=True), xc_code='PBE')
+cBLYP_preset = dict(args=dict(f=dcfnal.f_v1, negative_rho=True), xc_code='BLYP')
+
 class KnownValues(unittest.TestCase):
+    @classmethod
+    def setUpClass(cls):
+        dcfnal.register_dcfnal_('cPBE', cPBE_preset)
+        dcfnal.register_dcfnal_('cBLYP', cBLYP_preset)
+
+    @classmethod
+    def tearDownClass(cls):
+        dcfnal.unregister_dcfnal_('cPBE')
+        dcfnal.unregister_dcfnal_('cBLYP')
 
     def test_cPBE(self):
         with tempfile.NamedTemporaryFile() as chkfile1:
             chkname1 = chkfile1.name
             with tempfile.NamedTemporaryFile() as chkfile2:
                 chkname2 = chkfile2.name
-                self.assertAlmostEqual(run(8.00, 'PBE', 'cPBE', chkname1) -
-                                       run(0.78, 'PBE', 'cPBE', chkname2), 0.14898997201251052, 5)
-                self.assertAlmostEqual(restart('BLYP', 'cBLYP', chkname1) -
-                                       restart('BLYP', 'cBLYP', chkname2), 0.15624825293702616, 5)
+                self.assertAlmostEqual(run(8.00, 'cPBE', chkname1) -
+                                       run(0.78, 'cPBE', chkname2), 0.14898997201251052, 5)
+                self.assertAlmostEqual(restart('cBLYP', chkname1) -
+                                       restart('cBLYP', chkname2), 0.15624825293702616, 5)
 
     def test_cBLYP(self):
         with tempfile.NamedTemporaryFile() as chkfile1:
             chkname1 = chkfile1.name
             with tempfile.NamedTemporaryFile() as chkfile2:
                 chkname2 = chkfile2.name
-                self.assertAlmostEqual(run(8.00, 'BLYP', 'cBLYP', chkname1) -
-                                       run(0.78, 'BLYP', 'cBLYP', chkname2), 0.15624825293702616, 5)
-                self.assertAlmostEqual(restart('PBE', 'cPBE', chkname1) -
-                                       restart('PBE', 'cPBE', chkname2), 0.14898997201251052, 5)
+                self.assertAlmostEqual(run(8.00, 'cBLYP', chkname1) -
+                                       run(0.78, 'cBLYP', chkname2), 0.15624825293702616, 5)
+                self.assertAlmostEqual(restart('cPBE', chkname1) -
+                                       restart('cPBE', chkname2), 0.14898997201251052, 5)
 
 if __name__ == "__main__":
     print("Full Tests for MC-DCFT energies of H2 molecule")