mirror of
https://github.com/triqs/dft_tools
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377 lines
14 KiB
Python
377 lines
14 KiB
Python
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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#
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# Copyright (C) 2011 by M. Ferrero, O. Parcollet
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#
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# TRIQS is free software: you can redistribute it and/or modify it under the
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# terms of the GNU General Public License as published by the Free Software
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# Foundation, either version 3 of the License, or (at your option) any later
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# version.
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#
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# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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# details.
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#
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# You should have received a copy of the GNU General Public License along with
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# TRIQS. If not, see <http://www.gnu.org/licenses/>.
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#
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################################################################################
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from itertools import izip
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import operator
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from impl_plot import PlotWrapperPartialReduce
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def call_factory_from_dict (cl,dic) :
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"""Given a class cl and a dict dic, it calls cl.__factory_from_dict__(dic)"""
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return cl.__factory_from_dict__(dic)
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class BlockGf(object):
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"""
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Generic Green Function by Block.
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"""
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# not implemented as a dictionnary since we want to be sure of the order !).
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def __init__(self, **kwargs) :
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"""
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* There are several possible constructors, which accept only keyword arguments.
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* BlockGf(name_list = list of names, block_list = list of blocks, make_copies = False, name = '')
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* ``name_list`` : list of the name of the blocks : e.g. ["up","down"].
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* ``block_list`` : list of blocks of Green functions.
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* ``make_copies`` : If True, it makes a copy of the blocks and build the Green function from these copies.
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* BlockGf(name_block_generator, make_copies = False, name = '')
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* ``name_block_generator`` : a generator of (index, block)
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* ``make_copies`` : If True, it makes a copy of the blocks and build the Green function from these copies.
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"""
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# first extract the optional name argument
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self.name = kwargs.pop('name','G')
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self.note = kwargs.pop('note','')
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self._rename_gf = kwargs.pop('rename_gf',True)
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if 'make_copies' not in kwargs : kwargs['make_copies'] = False
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if set(kwargs.keys()) == set(['name_list','block_list','make_copies']) :
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BlockNameList, GFlist = kwargs['name_list'],kwargs['block_list']
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elif set(kwargs.keys()) == set(['name_block_generator','make_copies']) :
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BlockNameList,GFlist = zip (* kwargs['name_block_generator'])
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else :
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raise RuntimeError, "BlockGf construction : error in parameters, see the documentation"
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if kwargs['make_copies'] : GFlist =[g.copy() for g in GFlist]
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# First a few checks
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assert GFlist !=[], "Empty list of blocks !"
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for ind in BlockNameList : assert str(ind)[0:2] !='__', "indices should not start with __"
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assert len(set(BlockNameList)) == len(BlockNameList),"Bloc indices of the Green Function are not unique"
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assert len(BlockNameList) == len(GFlist), "Number of indices and of Green Function Blocks differ"
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# All blocks are compatible for binary operation
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# --> correction : All blocks have the same type
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#if not reduce (operator.and_,[ GFlist[0]._is_compatible_for_ops(x) for x in GFlist[1:] ] , True) :
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# raise RuntimeError, "The blocks are not compatible for binary operations : not the same type, same temperature, etc..."
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if len(set([ type(g) for g in GFlist])) != 1 :
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raise RuntimeError, "BlockGf : All block must have the same type %s"%GFlist
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# init
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self.__indices,self.__GFlist = BlockNameList,GFlist
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try :
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self.__me_as_dict = dict(self)
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except TypeError:
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raise TypeError, "indices are not of the correct type"
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self.__BlockIndexNumberTable = dict( (i,n) for n,i in enumerate(self.__indices) ) # a dict : index -> numero of its order
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# Add the name to the G
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self.note = ''
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if self._rename_gf:
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for i,g in self : g.name = "%s_%s"%(self.name,i) if self.name else '%s'%(i,)
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del self._rename_gf
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#------------ copy and construction -----------------------------------------------
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def copy(self,*args):
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"""Returns a (deep) copy of self (i.e. new independant Blocks initialised with self) """
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return self.__class__ (name_list = self.__indices[:], block_list = [ g.copy(*args) for g in self.__GFlist],make_copies=False)
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def view_selected_blocks(self, selected_blocks) :
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"""Returns a VIEW of the selected blocks of self, in the same order as self."""
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for b in selected_blocks : assert b in self.__indices,"Selected Blocks must be existing blocks"
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return self.__class__ ( name_block_generator = [(n,g) for n,g in G if n in selected_blocks ],make_copies=False)
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def copy_selected_blocks(self, selected_blocks) :
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"""Returns a COPY of the selected blocks of self, in the same order as self."""
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for b in selected_blocks : assert b in self.__indices,"Selected Blocks must be existing blocks"
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return self.__class__ ( name_block_generator = [(n,g) for n,g in G if n in selected_blocks ],make_copies=True)
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def copy_from(self, G2):
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"""Copy the green function from G2: G2 MUST have the same structure !!"""
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assert isinstance(G2, BlockGf)
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for (i,g),(i2,g2) in itertools.izip(self,G2) :
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if (g.N1,g.N2) != (g2.N1,g2.N2) :
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raise RuntimeError, "Blocks %s and %s of the Green Function do have the same dimension"%(i1,i2)
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for (i,g),(i2,g2) in itertools.izip(self,G2) : g.copy_from(g2)
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#-------------- Iterators -------------------------
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def __iter__(self) :
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return izip(self.__indices,self.__GFlist)
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#---------------------------------------------------------------------------------
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def _first(self) :
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return self.__GFlist[0]
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def __len__(self) :
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return len(self.__GFlist)
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#---------------- Properties -------------------------------------------
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# Deprecated. Left for backward compatibility ?? but
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# it would not work for Legendre
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@property
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def mesh(self) :
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"""Deprecated : backward compatibility only"""
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return self._first().mesh
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@property
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def beta(self) :
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""" Inverse Temperature"""
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return self._first().beta
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@property
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def indices(self) :
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"""A generator of the block indices"""
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for ind in self.__indices:
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yield ind
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@property
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def all_indices(self):
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""" An Iterator on BlockGf indices and indices of the blocs of the form : block_index,n1,n2, where n1,n2 are indices of the block"""
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for sig,g in self :
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val = g.indices
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for x in val :
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for y in val :
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yield (sig,x,y)
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@property
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def n_blocks(self):
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""" Number of blocks"""
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return len(self.__GFlist)
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#---------------------- IO -------------------------------------
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def __mymakestring(self,x):
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return str(x).replace(' ','').replace('(','').replace(')','').replace("'",'').replace(',','-')
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def save(self, filename, accumulate=False) :
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""" Save the Green function in i omega_n (as 2 columns).
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- accumulate :
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"""
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for i,g in self :
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g.save( "%s_%s"%(filename, self.__mymakestring(i)), accumulate)
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def load(self, filename, no_exception = False):
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"""
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adjust_temperature : if true,
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"""
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for i,g in self :
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try :
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g.load( "%s_%s"%(filename,self.__mymakestring(i)))
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except :
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if not(no_exception) : raise
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def __reduce__(self):
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return call_factory_from_dict, (self.__class__,self.__reduce_to_dict__())
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def __reduce_to_dict__(self):
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val = {'name' : self.name, "note": self.note, "indices" : repr(self.__indices) }
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val.update( dict(self ) )
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return val
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@classmethod
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def __factory_from_dict__(cls,value):
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exec "ind=%s"%value['indices']
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res = cls(name_list = ind, block_list = [value[i] for i in ind], make_copies=False, name=value['name'])
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res.note = value['note']
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return res
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#-------------- Pretty print -------------------------
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def __repr__(self) :
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s = "Green Function %s composed of %d blocks : \n"%(self.name,self.n_blocks)
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#s = "Green Function %s composed of %d blocks at inverse temperature beta = %s: \n"%(self.name,self.n_blocks,self.beta)
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for i,g in self:
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s += " %s \n"%repr(g) #" Bloc %s : indices %s \n"%(i,self[i].indices)
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if self.note : s += "NB : %s\n"%self.note
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return s
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def __str__ (self) :
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return self.name if self.name else repr(self)
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#-------------- Bracket operator [] -------------------------
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def __getitem__(self,key):
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try :
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g = self.__me_as_dict[key]
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except KeyError :
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raise IndexError, "bloc index '" + repr(key) + "' incorrect. Possible indices are : "+ repr(self.__indices)
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return g
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def __setitem__(self,key,val):
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try :
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g = self.__me_as_dict[key]
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except KeyError :
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raise IndexError, "bloc index '" + repr(key) + "' incorrect. Possible indices are : "+ repr(self.__indices)
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g <<= val
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# -------------- Various operations -------------------------------------
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def __le__(self, other) :
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raise RuntimeError, " Operator <= not defined "
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def __ilshift__(self, A):
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""" A can be 2 things :
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* G <<= any_init will init all the BlockGf with the initializer
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* G <<= g2 where g2 is a BlockGf will copy g2 into self
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"""
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if isinstance(A, self.__class__):
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for (i,g) in self : g.copy_from(A[i])
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else:
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for i,g in self: g <<= A
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return self
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def __iadd__(self,arg):
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if isinstance(arg, self.__class__):
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for (i,g),(i2,g2) in izip(self,arg) : g += g2
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elif operator.isSequenceType(arg):
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assert len(arg) == len(self.__GFlist), "list of incorrect length"
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for l,g in izip(arg,self.__GFlist) : g +=l
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else:
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for i,g in self: g += arg
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return self
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def __add__(self,y):
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c = self.copy()
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c += y
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return c
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def __radd__(self,y): return self.__add__(y)
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def __isub__(self,arg):
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if isinstance(arg, self.__class__) :
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for (i,g),(i2,g2) in izip(self,arg) : g -= g2
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elif operator.isSequenceType(arg):
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assert len(arg) == len(self.__GFlist) , "list of incorrect length"
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for l,g in izip(arg,self.__GFlist) : g -=l
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else:
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for i,g in self: g -= arg
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return self
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def __sub__(self,y):
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c = self.copy()
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c -= y
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return c
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def __rsub__(self,y):
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c = (-1)*self.copy()
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c += y
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return c
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def __imul__(self,arg):
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if isinstance(arg, BlockGf):
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for (i,g),(i2,g2) in izip(self,arg) : g *= g2
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elif operator.isSequenceType(arg) :
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assert len(arg) == len(self.__GFlist) , "list of incorrect length"
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for l,g in izip(arg,self.__GFlist) : g*=l
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else :
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for i,g in self : g *= arg
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return self
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def __mul__(self,y):
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c = self.copy()
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c *= y
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return c
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def __rmul__(self,x): return self.__mul__(x)
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def __idiv__(self,arg):
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if operator.isSequenceType(arg) :
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assert len(arg) == len(self.__GFlist) , "list of incorrect length"
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for l,g in izip(arg,self.__GFlist) : g /=l
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else :
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for i,g in self : g /= arg
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return self
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def __div__(self,y):
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c = self.copy()
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c /= y
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return c
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#-----------------------------plot protocol -----------------------------------
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@property
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def real(self) :
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"""Use self.real in a plot to plot only the real part"""
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return PlotWrapperPartialReduce(self, RI='R')
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@property
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def imag(self) :
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"""Use self.imag in a plot to plot only the imag part"""
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return PlotWrapperPartialReduce(self, RI='I')
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def _plot_(self, *l, **kw) :
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""" Implement the plot protocol"""
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# NB : it is important to make a copy of the dictionnary, since the
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# options are consumed by the _plot_ method
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# however, a shallow copy should be enough here, no need for a deep copy
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return sum([ g._plot_(*l, ** dict (** kw)) for sig,g in self],[])
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#--------------------------------------------------------------------------
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def zero(self) :
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for i,g in self : g.zero()
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def density(self) :
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"""Returns the density as a dict of density of the blocks"""
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return dict( (s,g.density()) for s,g in self )
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def total_density(self) :
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""" Total density of G """
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return sum([ g.total_density() for i,g in self ]).real
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def __check_attr(self,ATTR) :
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if not hasattr(self._first(), ATTR ) :
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raise RuntimeError, "The blocks of this Green Function do not possess the %s method"%ATTR
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def invert(self) :
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"""Inverse all the blocks"""
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self.__check_attr("invert")
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for i,g in self : g.invert()
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def delta(self) :
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"""Compute delta from G0"""
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self.__check_attr("delta")
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||
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|
return self.__class__( name_block_generator = [ (n, g.delta()) for n,g in self], make_copies=False)
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||
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||
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def transpose(self):
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||
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|
"""Transpose of the BlockGf"""
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||
|
|
self.__check_attr("transpose")
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||
|
|
return self.__class__( name_block_generator = [ (n, g.transpose()) for n,g in self], make_copies=False)
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||
|
|
|
||
|
|
def conjugate(self):
|
||
|
|
"""Conjugate of the BlockGf"""
|
||
|
|
self.__check_attr("conjugate")
|
||
|
|
return self.__class__( name_block_generator = [ (n, g.conjugate()) for n,g in self], make_copies=False)
|
||
|
|
|
||
|
|
#---------------------------------------------------------
|
||
|
|
|
||
|
|
from pytriqs.archive.hdf_archive_schemes import register_class
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||
|
|
register_class (BlockGf)
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||
|
|
|