def load_agf2(chkfile):
''' Load the AGF2 data from the chkfile.
'''
if mpi_helper.rank == 0:
dic = chkutil.load(chkfile, 'agf2')
else:
dic = None
mpi_helper.barrier()
dic = mpi_helper.bcast_dict(dic)
if 'gf' in dic:
gf = dic['gf']
dic['gf'] = GreensFunction(gf['energy'], gf['coupling'], chempot=gf['chempot'])
elif 'gfa' in dic:
gfa, gfb = dic['gfa'], dic['gfb']
dic['gf'] = (GreensFunction(gfa['energy'], gfa['coupling'], chempot=gfa['chempot']),
GreensFunction(gfb['energy'], gfb['coupling'], chempot=gfb['chempot']))
del(dic['gfa'], dic['gfb'])
if 'se' in dic:
se = dic['se']
dic['se'] = SelfEnergy(se['energy'], se['coupling'], chempot=se['chempot'])
elif 'sea' in dic:
sea, seb = dic['sea'], dic['seb']
dic['se'] = (SelfEnergy(sea['energy'], sea['coupling'], chempot=sea['chempot']),
SelfEnergy(seb['energy'], seb['coupling'], chempot=seb['chempot']))
del(dic['sea'], dic['seb'])
if 'ngf' in dic:
dic['nmom'] = (dic.get('ngf', None), dic.get('nse', None))
del(dic['ngf'], dic['nse'])
return load_mol(chkfile), dic
def load(chkfile, key):
''' Load array(s) from chkfile.
See pyscf.lib.chkfile
'''
if mpi_helper.rank == 0:
vals = chkutil.load(chkfile, key)
else:
vals = None
mpi_helper.barrier()
vals = mpi_helper.bcast_dict(vals)
return vals
def load_mol(chkfile):
''' Load the mol from the chkfile.
See pyscf.lib.chkfile
'''
if mpi_helper.rank == 0:
mol = chkutil.load_mol(chkfile)
dumps = mol.dumps()
else:
dumps = None
mpi_helper.barrier()
dumps = mpi_helper.bcast_dict(dumps)
mol = gto.loads(dumps)
return mol