more tests

Author: jeanwsr

pyscf/dh/dh.py

@@ -150,6 +150,13 @@ def __del__(self):
             self.tensors.close()
         except Exception:
             pass
+        for attr in (getattr(self, 'xc', ''), getattr(self, 'xc_n', '')):
+            if attr and attr.startswith('__dh_'):
+                try:
+                    from pyscf.dft.libxc import unregister_custom_functional_
+                    unregister_custom_functional_(attr)
+                except Exception:
+                    pass
 
     @timing
     def energy_elec_nc(self, mo_coeff=None, h1e=None, vhf=None, **_):

pyscf/dh/dhutil.py

@@ -21,6 +21,7 @@
 import os
 import pickle
 import shutil
+import tempfile
 
 import h5py
 from pyscf import lib, gto
@@ -68,7 +69,7 @@ def __init__(self, chkfile_name=None, dir=None, **kwargs):
         if dir is None:
             dir = lib.param.TMPDIR
         if chkfile_name is None:
-            self._chkfile = lib.NamedTemporaryFile(dir=dir)
+            self._chkfile = tempfile.NamedTemporaryFile(dir=dir)
             chkfile_name = self._chkfile.name
         # create or open exist chkfile
         self.chkfile_name = chkfile_name

pyscf/dh/test/test_dfdh_extra.py

@@ -0,0 +1,83 @@
+"""Known reference energy tests for DH functionals.
+"""
+
+import unittest
+from pyscf import gto
+from pyscf.dh import DFDH
+
+
+class TestKnownEnergy(unittest.TestCase):
+
+    def test_DSD_PBEPBE_D3BJ(self):
+        ref = -76.20415120  # QChem 5.1.1
+        mol = gto.M(atom="O; H 1 0.94; H 1 0.94 2 104.5", basis="6-31G").build()
+        mf = DFDH(mol, xc="DSD-PBEPBE-D3BJ").run()
+        self.assertAlmostEqual(mf.e_tot, ref, places=4)
+
+    def test_DSD_PBEB95_D3BJ(self):
+        ref = -76.22012321  # QChem 5.1.1
+        mol = gto.M(atom="O; H 1 0.94; H 1 0.94 2 104.5", basis="6-31G").build()
+        mf = DFDH(mol, xc="DSD-PBEB95-D3BJ").run()
+        self.assertAlmostEqual(mf.e_tot, ref, places=4)
+
+    def test_wB2PLYP(self):
+        ref = -76.223828450855  # ORCA 5.0.4
+        mol = gto.M(atom="O; H 1 0.94; H 1 0.94 2 104.5", basis="6-31G").build()
+        mf = DFDH(mol, xc="wB2PLYP").run()
+        self.assertAlmostEqual(mf.e_tot, ref, places=4)
+
+    def test_wB2GPPLYP(self):
+        ref = -76.216969239009  # ORCA 5.0.4
+        mol = gto.M(atom="O; H 1 0.94; H 1 0.94 2 104.5", basis="6-31G").build()
+        mf = DFDH(mol, xc="wB2GPPLYP").run()
+        self.assertAlmostEqual(mf.e_tot, ref, places=4)
+
+    def test_wB88PP86(self):
+        ref = -76.223203247789  # ORCA 5.0.4
+        mol = gto.M(atom="O; H 1 0.94; H 1 0.94 2 104.5", basis="6-31G").build()
+        mf = DFDH(mol, xc="wB88PP86").run()
+        self.assertAlmostEqual(mf.e_tot, ref, places=4)
+
+    def test_wPBEPP86(self):
+        ref = -76.261632401477  # ORCA 5.0.4
+        mol = gto.M(atom="O; H 1 0.94; H 1 0.94 2 104.5", basis="6-31G").build()
+        mf = DFDH(mol, xc="wPBEPP86").run()
+        self.assertAlmostEqual(mf.e_tot, ref, places=4)
+
+    def test_RSX_0DH(self):
+        ref = -76.223451307545  # ORCA 5.0.4
+        mol = gto.M(atom="O; H 1 0.94; H 1 0.94 2 104.5", basis="6-31G").build()
+        mf = DFDH(mol, xc="RSX-0DH").run()
+        self.assertAlmostEqual(mf.e_tot, ref, places=4)
+
+    def test_RSX_QIDH(self):
+        ref = -76.208221215310  # ORCA 5.0.4
+        mol = gto.M(atom="O; H 1 0.94; H 1 0.94 2 104.5", basis="6-31G").build()
+        mf = DFDH(mol, xc="RSX-QIDH").run()
+        self.assertAlmostEqual(mf.e_tot, ref, places=4)
+
+    def test_PTPSS(self):
+        ref = -76.28365901  # QChem 5.1.1
+        mol = gto.M(atom="O; H 1 0.94; H 1 0.94 2 104.5", basis="6-31G").build()
+        mf = DFDH(mol, xc="PTPSS").run()
+        self.assertAlmostEqual(mf.e_tot, ref, places=4)
+
+    def test_PWPB95(self):
+        ref = -76.30404653  # QChem 5.1.1
+        mol = gto.M(atom="O; H 1 0.94; H 1 0.94 2 104.5", basis="6-31G").build()
+        mf = DFDH(mol, xc="PWPB95").run()
+        self.assertAlmostEqual(mf.e_tot, ref, places=4)
+
+    @unittest.skip('customized RSH support')
+    def test_wB97X_2_TQZ(self):
+        ref = -76.24074263  # QChem 5.1.1
+        mol = gto.M(atom="O; H 1 0.94; H 1 0.94 2 104.5", basis="6-31G").build()
+        mf = DFDH(mol, xc="wB97X-2-TQZ").run()
+        self.assertAlmostEqual(mf.e_tot, ref, places=4)
+
+    @unittest.skip('customized RSH support')
+    def test_wB97X_2_LP(self):
+        ref = -76.28031455  # QChem 5.1.1
+        mol = gto.M(atom="O; H 1 0.94; H 1 0.94 2 104.5", basis="6-31G").build()
+        mf = DFDH(mol, xc="wB97X-2-LP").run()
+        self.assertAlmostEqual(mf.e_tot, ref, places=4)

pyscf/dh/xccode/functionals/family_bdh.json

@@ -250,6 +250,7 @@
         ],
         "supported": false
     },
+
     "wB97X_2_TQZ": {
         "code": "HYB_GGA_XC_WB97X(_alpha=1, _beta=-0.363842, _omega=0.3, _cx0=0.315503, _cx1=1.04772, _cx2=-2.33506, _cx3=3.19909, _cx4=0, _css0=0.908460, _css1=-2.80936, _css2=6.02676, _css3=-4.56981, _css4=0, _cos0=0.518198, _cos1=-0.585956, _cos2=4.27080, _cos3=-6.48897, _cos4=0), 0.529319*MP2_SS + 0.447105*MP2_OS",
         "ref": "10.1063/1.3244209",

pyscf/dh/xccode/parse.py

@@ -57,7 +57,7 @@ def _register_ext_params(xc_list):
     if not ext_params:
         return None
     base_token = xc_list.token
-    reg_name = f"__dh_{abs(hash(base_token)):x}"
+    reg_name = f"__dh_{abs(hash((base_token, tuple((k, v.tobytes()) for k, v in sorted(ext_params.items()))))):x}"
     dft.libxc.register_custom_functional_(
         reg_name, base_token, ext_params=ext_params)
     return reg_name.lower()