fix _from_frag spin

automr/guess.py

@@ -291,6 +291,7 @@ def _from_frag(mol_or_mf, frags, chgs, spins,
         mol1 = mol_or_mf[0].mol
         mol2 = mol_or_mf[1].mol
         mol = gto.conc_mol(mol1, mol2)
+        mol.spin = mol1.spin + mol2.spin
     if verbose > 4:
         print('Frag guess orb alpha')
         dump_mat.dump_mo(mol, mo[0])

examples/tutorial/03-from_frag_manually.py

@@ -1,13 +1,18 @@
-from automr import guess
+from automr import guess, dump_mat
 
 xyz = '''H 0.0 0.0 0.0; F 0.0 0.0 2.0'''
 bas = 'def2-svp'
 mf = guess.from_frag_tight(xyz, bas, [[0],[1]], [0,0], [1,-1])
+mf.mulliken_pop() 
+dump_mat.dump_mo(mf.mol, mf.mo_coeff[0], ncol=10)
 
 mf0 = guess.gen('''H 0.0 0.0 0.0''', bas, 0, 1)
-#mf0 = guess.apply_field(mf0, (0.0,0.0,0.01)).run() # add field in z direction
-#mf0.mulliken_pop() # check odd electron on pz
 mf1 = guess.gen('''F 0.0 0.0 2.0''', bas, 0, -1).set(max_cycle=5)
-mf1 = guess.apply_field(mf1, (0.0,0.01,0.02)).run() # add field in z direction
+#mf1 = guess.apply_field(mf1, (0.0,0.01,0.02)).run() # add field in z direction
+mf1.set(symmetry = True)
+mf1.irrep_nelec = {'s+0':(2,2),'p-1':(1,1),'p+0':(0,1),'p+1':(1,1)}
+mf1.kernel()
 mf1.mulliken_pop() # check odd electron on pz
 mf = guess._from_frag([mf0, mf1], None, None, None, conv='tight')
+mf.mulliken_pop() 
+dump_mat.dump_mo(mf.mol, mf.mo_coeff[0], ncol=10)