Fixes chfkile bug

fishjojo · Oct 28, 2020 · de6a7b5 · de6a7b5
1 parent c7f9d76
commit de6a7b5
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diff --git a/examples/agf2/04-restart.py b/examples/agf2/04-restart.py
@@ -35,7 +35,6 @@
 mf.__dict__.update(agf2.chkfile.load('agf2.chk', 'scf'))
 
 # Restore the AGF2 calculation
-dic = agf2.chkfile.load_agf2('agf2.chk')
 gf2a = agf2.AGF2(mf)
 gf2a.__dict__.update(agf2.chkfile.load_agf2('agf2.chk')[1])
 gf2a.max_cycle = 50

diff --git a/pyscf/agf2/chkfile.py b/pyscf/agf2/chkfile.py
@@ -83,7 +83,6 @@ def load_agf2(chkfile):
     if 'gf' in dic:
         gf = dic['gf']
         dic['gf'] = GreensFunction(gf['energy'], gf['coupling'], chempot=gf['chempot'])
-        del(dic['gf'])
     elif 'gfa' in dic:
         gfa, gfb = dic['gfa'], dic['gfb']
         dic['gf'] = (GreensFunction(gfa['energy'], gfa['coupling'], chempot=gfa['chempot']),
@@ -93,7 +92,6 @@ def load_agf2(chkfile):
     if 'se' in dic:
         se = dic['se']
         dic['se'] = SelfEnergy(se['energy'], se['coupling'], chempot=se['chempot'])
-        del(dic['se'])
     elif 'sea' in dic:
         sea, seb = dic['sea'], dic['seb']
         dic['se'] = (SelfEnergy(sea['energy'], sea['coupling'], chempot=sea['chempot']),