fix spin polarization for nonlocal features in GPAW

mir-group · Jun 20, 2024 · 97a816a · 97a816a
1 parent 5c7fa7f
commit 97a816a
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/ciderpress/gpaw/cider_fft.py b/ciderpress/gpaw/cider_fft.py
@@ -258,7 +258,7 @@ def call_xc_kernel(
             start += nfeat_tmp
         if has_nldf:
             nfeat_tmp = self.mlfunc.settings.nldf_settings.nfeat
-            X0T[:, start : start + nfeat_tmp] = feat_sg
+            X0T[:, start : start + nfeat_tmp] = nspin * feat_sg
             start += nfeat_tmp
 
         X0TN = (
@@ -289,7 +289,7 @@ def call_xc_kernel(
             start += nfeat_tmp
         if has_nldf:
             nfeat_tmp = self.mlfunc.settings.nldf_settings.nfeat
-            vfeat_sg[:] += vxc_ml[:, start : start + nfeat_tmp]
+            vfeat_sg[:] += nspin * vxc_ml[:, start : start + nfeat_tmp]
             start += nfeat_tmp
         dedsigma_xg[::2] = dedsigma_sg.reshape(nspin, *dedsigma_xg.shape[1:])