Allows using k-point symmetry for RSDF

qianmou2718 · Sep 23, 2022 · 7099dae · 7099dae
1 parent 8727392
commit 7099dae
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Showing 2 changed files with 3 additions and 1 deletion.
diff --git a/pyscf/pbc/df/rsdf.py b/pyscf/pbc/df/rsdf.py
@@ -144,7 +144,8 @@ def dump_flags(self, verbose=None):
         log.info('j2c_eig_always = %s', self.j2c_eig_always)
         log.info('omega = %s', self.omega)
         log.info('ke_cutoff = %s', self.ke_cutoff)
-        log.info('mesh = %s (%d PWs)', self.mesh, np.prod(self.mesh))
+        if self.mesh is not None:
+            log.info('mesh = %s (%d PWs)', self.mesh, np.prod(self.mesh))
         log.info('mesh_compact = %s (%d PWs)', self.mesh_compact,
                  np.prod(self.mesh_compact))
         if self.auxcell is None:

diff --git a/pyscf/pbc/df/rsdf_jk.py b/pyscf/pbc/df/rsdf_jk.py
@@ -38,6 +38,7 @@ def density_fit(mf, auxbasis=None, mesh=None, with_df=None):
         else:
             kpts = numpy.reshape(mf.kpt, (1,3))
 
+        kpts = getattr(kpts, 'kpts', kpts)
         with_df = rsdf.RSDF(mf.cell, kpts)
         with_df.max_memory = mf.max_memory
         with_df.stdout = mf.stdout