Fix dump_chk in UCASSCF (fix pyscf#2432)

sunqm · Nov 4, 2024 · 2386fbf · 2386fbf
1 parent e66bb81
commit 2386fbf
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Showing 3 changed files with 15 additions and 6 deletions.
diff --git a/pyscf/mcscf/chkfile.py b/pyscf/mcscf/chkfile.py
@@ -59,8 +59,6 @@ def dump_mcscf(
         mo_coeff = mc.mo_coeff
     if mo_occ is None:
         mo_occ = mc.mo_occ
-    if mo_energy is None:
-        mo_energy = mc.mo_energy
     # if ci_vector is None: ci_vector = mc.ci
 
     if h5py.is_hdf5(chkfile):
@@ -93,7 +91,8 @@ def store(subkey, val):
         store("ncore", ncore)
         store("ncas", ncas)
         store("mo_occ", mo_occ)
-        store("mo_energy", mo_energy)
+        if mo_energy is not None:
+            store("mo_energy", mo_energy)
         store("casdm1", casdm1)
 
         if not mixed_ci:

diff --git a/pyscf/mcscf/test/test_umc1step.py b/pyscf/mcscf/test/test_umc1step.py
@@ -14,6 +14,7 @@
 # limitations under the License.
 
 import unittest
+import tempfile
 import numpy
 from pyscf import lib
 from pyscf import gto
@@ -46,6 +47,13 @@ def tearDownModule():
 
 
 class KnownValues(unittest.TestCase):
+    def test_ucasscf(self):
+        with tempfile.NamedTemporaryFile() as f:
+            mc = mcscf.UCASSCF(m, 4, 4)
+            mc.chkfile = f.name
+            mc.run()
+        self.assertAlmostEqual(mc.e_tot, -75.7460662487894, 6)
+
     def test_with_x2c_scanner(self):
         mc1 = mcscf.UCASSCF(m, 4, 4).x2c().run()
         self.assertAlmostEqual(mc1.e_tot, -75.795316854668201, 6)

diff --git a/pyscf/mcscf/umc1step.py b/pyscf/mcscf/umc1step.py
@@ -327,7 +327,7 @@ def kernel(casscf, mo_coeff, tol=1e-7, conv_tol_grad=None,
             and (norm_gorb0 < conv_tol_grad and norm_ddm < conv_tol_ddm)):
             conv = True
 
-        if dump_chk:
+        if dump_chk and casscf.chkfile:
             casscf.dump_chk(locals())
 
         if callable(callback):
@@ -383,8 +383,7 @@ class UCASSCF(ucasci.UCASBase):
     def __init__(self, mf_or_mol, ncas=0, nelecas=0, ncore=None, frozen=None):
         ucasci.UCASBase.__init__(self, mf_or_mol, ncas, nelecas, ncore)
         self.frozen = frozen
-
-        self.chkfile = self._scf.chkfile
+        self.chkfile = None
 
         self.fcisolver.max_cycle = getattr(__config__,
                                            'mcscf_umc1step_UCASSCF_fcisolver_max_cycle', 50)
@@ -764,6 +763,9 @@ def dump_chk(self, envs_or_file):
         if envs is not None:
             if self.chk_ci:
                 civec = envs['fcivec']
+            e_tot = envs['e_tot']
+            e_cas = envs['e_cas']
+            casdm1 = envs['casdm1']
             if 'mo' in envs:
                 mo_coeff = envs['mo']
             else: