Control the memory footprint for rsdf_builder and rsjk_builder (issue p…

…yscf#2017)
sunqm · Jan 26, 2024 · 5f83d0f · 5f83d0f
1 parent 35835bc
commit 5f83d0f
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/pyscf/pbc/df/rsdf_builder.py b/pyscf/pbc/df/rsdf_builder.py
@@ -1338,7 +1338,7 @@ def _guess_omega(cell, kpts, mesh=None):
 
     if mesh is None:
         nkpts = len(kpts)
-        ke_cutoff = 20. * nkpts**(-1./3)
+        ke_cutoff = 20. * (cell.nao/25 * nkpts)**(-1./3)
         ke_cutoff = max(ke_cutoff, ke_min)
         mesh = cell.cutoff_to_mesh(ke_cutoff)
     else:

diff --git a/pyscf/pbc/scf/rsjk.py b/pyscf/pbc/scf/rsjk.py
@@ -1266,7 +1266,7 @@ def _guess_omega(cell, kpts, mesh=None):
     if mesh is None:
         omega_min = OMEGA_MIN
         ke_min = estimate_ke_cutoff_for_omega(cell, omega_min)
-        nk = nkpts**(1./3)
+        nk = (cell.nao/25 * nkpts)**(1./3)
         ke_cutoff = 50 / (.7+.25*nk+.05*nk**3)
         ke_cutoff = max(ke_cutoff, ke_min)
         mesh = cell.cutoff_to_mesh(ke_cutoff)