fix api bug

.gitignore

@@ -5,5 +5,6 @@ uno.out
 /examples/scan/
 /examples/*out*
 /examples/*/*out*
+/examples/tutorial/mokit/
 /dist/
 *egg-info/

automr/guess.py

@@ -106,8 +106,8 @@ def _from_fchk(mol, fch, xc=None, no=False):
 
     return mf
 
-def mix_tight(xyz, bas, charge=0, xc=None):
-    return mix(xyz, bas, charge, 'tight', xc=xc)
+def mix_tight(xyz, bas, charge=0, *args, **kwargs):
+    return mix(xyz, bas, charge=charge, conv='tight', **kwargs)
 
 def mix(xyz, bas, charge=0, *args, **kwargs
 ):
@@ -246,15 +246,15 @@ def check_stab(mf_mix, newton=False, goal='uhf', debug=False):
     mf_mix.mo_coeff = mo
     return mf_mix
 
-def from_frag_tight(xyz, bas, frags, chgs, spins, newton):
+def from_frag_tight(xyz, bas, frags, chgs, spins, newton=False, **kwargs):
     if not isinstance(spins[0], list):
         spins = [spins]
     lowest_mf = None
     lowest_e = 0.0
     lowest_spin = None
     for s in spins:
         print('Attempt spins ', s)
-        mf = from_frag(xyz, bas, frags, chgs, s, cycle=70)
+        mf = from_frag(xyz, bas, frags, chgs, s, cycle=70, **kwargs)
         mf = check_stab(mf, newton=newton)
         if mf.e_tot < lowest_e:
             lowest_e = mf.e_tot
@@ -263,15 +263,15 @@ def from_frag_tight(xyz, bas, frags, chgs, spins, newton):
     print('Lowest UHF energy %.6f from spin guess ' % lowest_e, lowest_spin)
     return lowest_mf
 
-def from_frag(xyz, bas, *args, **kwargs):
+def from_frag(xyz, bas, frags, chgs, spins, **kwargs):
     mol = gto.Mole()
     mol.atom = xyz
     mol.basis = bas
     mol.verbose = 4
     mol.charge = sum(chgs)
     mol.spin = sum(spins)
     mol.build()
-    return _from_frag(mol, *args, **kwargs) 
+    return _from_frag(mol, frags, chgs, spins, **kwargs) 
 
 
 def _from_frag(mol_or_mf, frags, chgs, spins, cycle=2, xc=None, verbose=4, rmdegen=False, bgchg=None):

examples/tutorial/00-mix.py

@@ -0,0 +1,6 @@
+from automr import guess
+
+xyz = '''H 0.0 0.0 0.0; H 0.0 0.0 2.0'''
+bas = 'def2-svp'
+mf = guess.mix(xyz, bas) # only do 5 cycle SCF
+mf = guess.mix_tight(xyz, bas) # normal SCF and stable=opt

examples/tutorial/02-from_frag.py

@@ -0,0 +1,9 @@
+from automr import guess
+
+xyz = '''N 0.0 0.0 0.0; N 0.0 0.0 4.0'''
+bas = 'cc-pvtz'
+mf = guess.from_frag(xyz, bas, [[0],[1]], [0,0], [3,-3])
+mf = guess.from_frag_tight(xyz, bas, [[0],[1]], [0,0], [3,-3])
+
+
+