Degeneracy issue in KGKS tests

sunqm · Jun 18, 2024 · 39d1ff2 · 39d1ff2
1 parent 4451b15
commit 39d1ff2
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Showing 4 changed files with 7 additions and 1 deletion.
diff --git a/pyscf/pbc/dft/kgks.py b/pyscf/pbc/dft/kgks.py
@@ -35,6 +35,7 @@
 from pyscf.pbc.dft import rks
 from pyscf.pbc.dft import multigrid
 from pyscf.pbc.dft.numint2c import KNumInt2C
+from pyscf.dft import gks as mol_ks
 from pyscf import __config__
 
 def get_veff(ks, cell=None, dm=None, dm_last=0, vhf_last=0, hermi=1,
@@ -117,6 +118,8 @@ class KGKS(rks.KohnShamDFT, kghf.KGHF):
     '''GKS class adapted for PBCs with k-point sampling.
     '''
 
+    collinear = mol_ks.GKS.collinear
+    spin_samples = mol_ks.GKS.spin_samples
     get_veff = get_veff
     energy_elec = krks.energy_elec
     get_rho = krks.get_rho

diff --git a/pyscf/pbc/dft/test/test_kgks.py b/pyscf/pbc/dft/test/test_kgks.py
@@ -137,7 +137,7 @@ def test_collinear_kgks_gga(self):
         mf.xc = 'pbe'
         mf.collinear = 'col'
         mf.run()
-        self.assertAlmostEqual(mf.e_tot, -1.5775787238220018, 7)
+        self.assertAlmostEqual(mf.e_tot, -1.6373456924395708, 7)
 
     @unittest.skipIf(mcfun is None, "mcfun library not found.")
     def test_mcol_kgks_gga(self):

diff --git a/pyscf/pbc/scf/ghf.py b/pyscf/pbc/scf/ghf.py
@@ -100,6 +100,7 @@ def get_jk(mf, cell=None, dm=None, hermi=0, kpt=None, kpts_band=None,
 class GHF(pbchf.SCF):
     '''GHF class for PBCs.
     '''
+    _keys = {'with_soc'}
 
     def __init__(self, cell, kpt=np.zeros(3),
                  exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):

diff --git a/pyscf/pbc/scf/kghf.py b/pyscf/pbc/scf/kghf.py
@@ -186,6 +186,8 @@ def fn_init_guess(mf, cell=None, kpts=None):
 class KGHF(khf.KSCF):
     '''GHF class for PBCs.
     '''
+    _keys = {'with_soc'}
+
     def __init__(self, cell, kpts=np.zeros((1,3)),
                  exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
         khf.KSCF.__init__(self, cell, kpts, exxdiv)