Patch v1.1.0

docs/electronic_structure_calculations.rst

@@ -20,7 +20,7 @@ the :meth:`pydft.DFT.scf` routine to start the self-consistent field calculation
 Performing this calculation shows that the total electronic energy for this
 system corresponds to::
 
-    Total electronic energy:      -111.130470 Ht
+    Total electronic energy:      -110.854614 Ht
 
 Result dictionary
 -----------------
@@ -112,17 +112,17 @@ electron-electron repulsion and exchange-correlation energy.
 
 The above script yields the following output::
 
-  Total electronic energy:      -111.130470 Ht
+  Total electronic energy:      -110.854614 Ht
 
-  Kinetic energy:                110.217226 Ht
-  Nuclear attraction:           -304.930911 Ht
-  Electron-electron repulsion:    75.612987 Ht
-  Exchange energy:               -12.055233 Ht
-  Correlation energy:             -1.232632 Ht
-  Exchange-correlation energy:   -13.287865 Ht
+  Kinetic energy:                110.215413 Ht
+  Nuclear attraction:           -304.926853 Ht
+  Electron-electron repulsion:    75.610445 Ht
+  Exchange energy:               -12.054947 Ht
+  Correlation energy:             -0.956764 Ht
+  Exchange-correlation energy:   -13.011711 Ht
   Nucleus-nucleus repulsion:      21.258092 Ht
 
-  Sum:  -111.130470 Ht
+  Sum:  -110.854614 Ht
 
 Self-consistent field matrices
 ------------------------------
@@ -165,23 +165,23 @@ Executing the script above yields output like the following. The timings depend
 on the machine and runtime environment::
 
 	001 | E =  -179.237419 | dE = 0.0000e+00 | 0.0010 s
-	002 | E =  -106.662588 | dE = 0.0000e+00 | 1.2765 s
-	003 | E =  -117.641796 | dE = 7.2575e+01 | 0.0172 s
-	004 | E =  -107.190988 | dE = 1.0979e+01 | 0.0201 s
-	005 | E =  -117.376118 | dE = 1.0451e+01 | 0.0203 s
-	006 | E =  -117.085797 | dE = 1.0185e+01 | 0.0160 s
-	007 | E =  -108.013652 | dE = 2.9032e-01 | 0.0149 s
-	008 | E =  -107.421366 | dE = 9.0721e+00 | 0.0143 s
-	009 | E =  -110.457951 | dE = 5.9229e-01 | 0.0151 s
-	010 | E =  -110.419024 | dE = 3.0366e+00 | 0.0176 s
-	011 | E =  -109.548780 | dE = 3.8927e-02 | 0.0159 s
-	012 | E =  -111.008079 | dE = 8.7024e-01 | 0.0159 s
-	013 | E =  -111.118875 | dE = 1.4593e+00 | 0.0163 s
-	014 | E =  -111.130700 | dE = 1.1080e-01 | 0.0162 s
-	015 | E =  -111.130454 | dE = 1.1825e-02 | 0.0210 s
-	016 | E =  -111.130470 | dE = 2.4610e-04 | 0.0258 s
-	017 | E =  -111.130470 | dE = 1.6288e-05 | 0.0188 s
-	018 | E =  -111.130470 | dE = 9.2335e-08 | 0.0158 s
+	002 | E =  -106.382130 | dE = 0.0000e+00 | 0.5628 s
+	003 | E =  -117.367416 | dE = 7.2855e+01 | 0.0187 s
+	004 | E =  -106.912634 | dE = 1.0985e+01 | 0.0157 s
+	005 | E =  -117.101972 | dE = 1.0455e+01 | 0.0153 s
+	006 | E =  -116.811360 | dE = 1.0189e+01 | 0.0157 s
+	007 | E =  -107.735924 | dE = 2.9061e-01 | 0.0177 s
+	008 | E =  -107.142887 | dE = 9.0754e+00 | 0.0206 s
+	009 | E =  -110.184408 | dE = 5.9304e-01 | 0.0153 s
+	010 | E =  -110.142428 | dE = 3.0415e+00 | 0.0180 s
+	011 | E =  -109.287578 | dE = 4.1979e-02 | 0.0226 s
+	012 | E =  -110.733835 | dE = 8.5485e-01 | 0.0187 s
+	013 | E =  -110.843185 | dE = 1.4463e+00 | 0.0231 s
+	014 | E =  -110.854814 | dE = 1.0935e-01 | 0.0183 s
+	015 | E =  -110.854598 | dE = 1.1628e-02 | 0.0193 s
+	016 | E =  -110.854614 | dE = 2.1610e-04 | 0.0159 s
+	017 | E =  -110.854614 | dE = 1.6018e-05 | 0.0182 s
+	018 | E =  -110.854614 | dE = 9.5061e-08 | 0.0175 s
 	Stopping SCF cycle, convergence reached.
 
 Each line corresponds to one update of the density matrix. Internally, PyDFT
@@ -204,8 +204,8 @@ argument when constructing the :class:`pydft.DFT` object:
 which yields the following total electronic energies for the :code:`SVWN5` and
 :code:`PBE` :cite:p:`pbe:1996` exchange-correlation functions::
 
-    SVWN:  -111.13047044798054 Ht
-    PBE:  -111.64036457334683 Ht
+    SVWN:  -110.85461362334834 Ht
+    PBE:  -111.64036457334686 Ht
 
 Tuning the numerical accuracy
 -----------------------------

pydft/_version.py

@@ -1,3 +1,3 @@
 """Package version exposed by :mod:`pydft`."""
 
-__version__ = "1.0.0"
+__version__ = "1.1.0"

pydft/xcfunctionals.py

@@ -144,9 +144,9 @@ def __vwn5(self, dens):
         # but is correct in the original paper of Vosko, Wilk and Nusair
         # https://cdnsciencepub.com/doi/pdf/10.1139/p80-159
         A = 0.0621814
-        x0 = -0.409286
-        b = 13.0720
-        c = 42.7198
+        x0 = -0.10498
+        b = 3.72744
+        c = 12.9352
 
         rs = (3. / 4. / np.pi / dens)**(1./3.)
 
@@ -163,9 +163,9 @@ def __vwn5_deriv(self, dens):
         Derivative of the VWN5 correlation functional towards the density
         """
         A = 0.0621814
-        x0 = -0.409286
-        b = 13.0720
-        c = 42.7198
+        x0 = -0.10498
+        b = 3.72744
+        c = 12.9352
         X0 = x0**2 + b * x0 + c
         Q = (4 * c - b**2)**(1/2)
 

pyproject.toml

@@ -3,8 +3,8 @@ requires = ["setuptools>=61"]
 build-backend = "setuptools.build_meta"
 
 [project]
-name = "pydft"
-version = "1.0.0"
+name = "pydft"
+version = "1.1.0"
 authors = [
   { name="Ivo Filot", email="ivo@ivofilot.nl" }
 ]

tests/test_custom_basisset.py

@@ -27,7 +27,7 @@ def test_h2(self):
         dft = DFT(mol, basis=cgfs)
         res = dft.scf()
 
-        answer = -1.1562627795279132
+        answer = -1.1204764001484104
         np.testing.assert_almost_equal(res['energy'], answer, 4)
 
 if __name__ == '__main__':

tests/test_dft.py

@@ -21,7 +21,7 @@ def test_helium(self):
         with self.assertLogs('pydft.dft', level='INFO') as logs:
             res = dft.scf(verbose=True)
 
-        answer = -2.8081735181814724
+        answer = -2.7704595622068138
         np.testing.assert_almost_equal(res['energy'], answer, 4)
         self.assertTrue(any('| E =' in msg for msg in logs.output))
 
@@ -50,7 +50,7 @@ def test_h2o(self):
         dft = DFT(mol, basis='sto3g')
         res = dft.scf()
 
-        answer = -74.92583960745394
+        answer = -74.72985279614994
         np.testing.assert_almost_equal(res['energy'], answer, 4)
 
     def test_co(self):
@@ -64,7 +64,7 @@ def test_co(self):
         dft = DFT(mol, basis='sto3g')
         res = dft.scf()
 
-        answer = -111.1305117481223
+        answer = -110.85461362334834
         np.testing.assert_almost_equal(res['energy'], answer, 4)
 
     def test_bf3(self):
@@ -78,7 +78,7 @@ def test_bf3(self):
         dft = DFT(mol, basis='sto3g')
         res = dft.scf()
 
-        answer = -318.19442532820096
+        answer = -317.55352572879667
         np.testing.assert_almost_equal(res['energy'], answer, 4)
 
     def test_ch4(self):
@@ -92,7 +92,7 @@ def test_ch4(self):
         dft = DFT(mol, basis='sto3g')
         res = dft.scf()
 
-        answer = -39.790602071993334
+        answer = -39.60074741004088
         np.testing.assert_almost_equal(res['energy'], answer, 4)
 
     def test_co2(self):
@@ -106,7 +106,7 @@ def test_co2(self):
         dft = DFT(mol, basis='sto3g')
         res = dft.scf()
 
-        answer = -184.97691522055553
+        answer = -184.5409746994328
         np.testing.assert_almost_equal(res['energy'], answer, 4)
 
     def test_ethylene(self):
@@ -120,7 +120,7 @@ def test_ethylene(self):
         dft = DFT(mol, basis='sto3g')
         res = dft.scf()
 
-        answer = -77.13648424441982
+        answer = -76.82946120370394
         np.testing.assert_almost_equal(res['energy'], answer, 4)
 
     def test_h2(self):
@@ -134,7 +134,7 @@ def test_h2(self):
         dft = DFT(mol, basis='sto3g')
         res = dft.scf()
 
-        answer = -1.1562627795279132
+        answer = -1.1204764001484104
         np.testing.assert_almost_equal(res['energy'], answer, 4)
 
     def test_lih(self):
@@ -148,7 +148,7 @@ def test_lih(self):
         dft = DFT(mol, basis='sto3g')
         res = dft.scf()
 
-        answer = -7.862755794011036
+        answer = -7.789199497213202
         np.testing.assert_almost_equal(res['energy'], answer, 4)
 
     def test_benzene(self):
@@ -162,7 +162,7 @@ def test_benzene(self):
         dft = DFT(mol, basis='sto3g')
         res = dft.scf()
 
-        answer = -227.9563844056453
+        answer = -227.14299165089105
         np.testing.assert_almost_equal(res['energy'], answer, 4)
 
     def test_scalar_grid_settings(self):

tests/test_finite_difference_grid.py

@@ -14,7 +14,7 @@ def test_co(self):
         mol_builder = MoleculeBuilder()
         mol = mol_builder.from_name('CO')
 
-        answers = [-110.8427, -111.1378, -111.1305, -111.1437, -111.1475, -111.1348]
+        answers = [-110.5669, -110.8619, -110.8546, -110.8678, -110.8716, -110.8589]
 
         res = []
         for fdpts in [3,5,7,9,11,13]:

tests/test_xc.py

@@ -17,7 +17,7 @@ def test_svwn5(self):
         dft = DFT(mol, basis='sto3g', functional='svwn5')
         res = dft.scf()
 
-        answer = -2.8081735181814724
+        answer = -2.7704595622068138
         np.testing.assert_almost_equal(res['energy'], answer, 4)
 
     def test_pbe(self):