Fix example 31-xc_value_on_grid.py (fix pyscf#1725)

sunqm · Aug 16, 2024 · af38ac0 · af38ac0
1 parent 48cc4f2
commit af38ac0
Showing 1 changed file with 5 additions and 5 deletions.
diff --git a/examples/dft/31-xc_value_on_grid.py b/examples/dft/31-xc_value_on_grid.py
@@ -77,11 +77,11 @@
 aoL_value = mol.eval_gto('GTOval_spinor', coords)
 # Small components
 aoS_value = 1/(2*lib.param.LIGHT_SPEED) * mol.eval_gto('GTOval_sp_spinor', coords)
-# mL, mS are the spin-magentic moment at each point
-rhoL, mL = r_numint.eval_rho(mol, aoL_value, dmLL)
-rhoS, mS = r_numint.eval_rho(mol, aoS_value, dmSS)
-rho = rhoL + rhoS
-mx, my, mz = mL + mS
+rho_m_L = r_numint.eval_rho(mol, aoL_value, dmLL)
+rho_m_S = r_numint.eval_rho(mol, aoS_value, dmSS)
+rho = rho_m_L[0] + rho_m_S[0]
+# mx, my, mz are the spin-magentic moment at each point
+mx, my, mz = rho_m_L[1:4] + rho_m_S[1:4]
 
 #
 # The values of exact exchange