LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-25 05:43:40 +01:00
Code Issues Releases Wiki Activity

add many body operators in python (old version)

Browse Source 
- The old code, which was in the solvers,
is used in several apps (dft, ctqmc_hyb).
It is really a lib, even though it is now superseded
by Igor and Andrey's library...
(to be deprecated at some point).
This commit is contained in:
Olivier Parcollet 2013-07-23 20:56:39 +02:00
parent f7b88b839c
commit 40b508eb14
3 changed files with 471 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
pytriqs/operators/CMakeLists.txt Normal file
View File

@ -0,0 +1,9 @@
SET(PYTHON_SOURCES
${CMAKE_CURRENT_SOURCE_DIR}/__init__.py
${CMAKE_CURRENT_SOURCE_DIR}/operators.py
)
install (FILES ${PYTHON_SOURCES} DESTINATION ${TRIQS_PYTHON_LIB_DEST}/operators)

24
pytriqs/operators/__init__.py Normal file
View File

@ -0,0 +1,24 @@
################################################################################
#
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
#
# Copyright (C) 2011 by M. Ferrero, O. Parcollet
#
# TRIQS is free software: you can redistribute it and/or modify it under the
# terms of the GNU General Public License as published by the Free Software
# Foundation, either version 3 of the License, or (at your option) any later
# version.
#
# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
# details.
#
# You should have received a copy of the GNU General Public License along with
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
#
################################################################################
from operators import Operator, C, Cdag, N, state, all_pure_states, C_list, number_of_C, commutator, anti_commutator, operator_id, extend_function_on_fundamentals

438
pytriqs/operators/operators.py Normal file
View File

@ -0,0 +1,438 @@
################################################################################
#
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
#
# Copyright (C) 2011 by M. Ferrero, O. Parcollet
#
# TRIQS is free software: you can redistribute it and/or modify it under the
# terms of the GNU General Public License as published by the Free Software
# Foundation, either version 3 of the License, or (at your option) any later
# version.
#
# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
# details.
#
# You should have received a copy of the GNU General Public License along with
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
#
################################################################################
import string
from copy import deepcopy
"""
State : represented by a dict : n-> lambda_n
n = binary decomposition is the occupation number as usual
"""
class OpC:
""" C or B (?) operator """
def __init__(self,dagger,n,*args):
self.name,self.dag = args,dagger
self.number,self.two_num = n,2**n
self.char = {}
self.isFermion = True
WhichOrder=0
def num(self) :
if self.dag and OpC.WhichOrder != 0 :
return -self.number
else :
return self.number
def dagger(self) :
if self.dag : return apply(C,self.name).L[0][2][0]
else : return apply(Cdag,self.name).L[0][2][0]
def __repr__(self):
s = reduce (lambda x,y : str(x) + ',%s'%y,self.name)
if self.dag:
return('C^(%s)'%s)
else :
return('C(%s)'%s)
def __call__(self,state):
""" State : cf header of the file"""
res,fil = {}, self.two_num
def signe(p):
r=0
for i in xrange(self.number):
r += p & 1
p >>= 1
return 1 - 2* (r%2)
if self.dag :
for n,l in state.items() :
if n & fil ==0 :
res[n+fil] = signe(n)*l
else:
for n,l in state.items() :
if n & fil !=0 :
res[n-fil] = signe(n)*l
return res
################################################################
class Operator:
""" # L is a list of [ float, [liste of name of var],[list of OPbase to mult]] """
def __init__ (self,*args):
"""Construct from xxxx"""
if args:
self.L=[ [ 1 , [] ,[ apply(OpC,args) ] ] ]
else:
self.L=[ ]
#self.const = 0
def copy(self) :
res = Operator()
res.L = [ [c,vl[:],mono[:]] for c,vl,mono in self.L]
return res
def remove_quadratic(self):
res = Operator()
res.L = [ [c,vl[:],mono[:]] for c,vl,mono in self.L if len(mono) >2 ]
return res
def normal_order(self):
"""Returns an new operator put in normal order : Cdag first, C at the right.
Cdag are in increasing order, C in decreasing order."""
OpC.WhichOrder = 1
#res = self
self.__redu()
OpC.WhichOrder = 0
return self
def __redu(self) :
""" Internal use"""
def tri1(IN):
oplist = IN[2]
for i in range(1,len(oplist)):
n,c= oplist[i].num(),1
d = n - oplist[i-1].num()
if (d<0) :
j,c = i-1,1
while j>=0 and n<oplist[j].num() : c *= -1; j -= 1
oplist.insert(j+1,oplist.pop(i))
return [ [c*IN[0], IN[1][:], oplist] ]
if (d==0) :
if oplist[i].dag == oplist[i-1].dag : return []
if oplist[i].dag :
oplist.insert(i-1,oplist.pop(i))
res = [ [ -IN[0], IN[1][:], oplist] ]
l2 =oplist[0:i-1] + oplist[i+1:]
res += [ [IN[0],IN[1][:], l2 ] ]
return res
Fini =[]
while self.L :
Work = []
for l in self.L :
#print "TRI : input",l
r = tri1(l)
#print "TRI RETURNS",r
if r==None : Fini.append(l)
else : Work+=r
self.L = Work
#print "------------------------ LOOP",Work
self.L = Fini
for n,l in enumerate(self.L):
for b2 in self.L[n+1:] :
if b2[1]==l[1] and b2[2]==l[2] :
l[0] +=b2[0]
b2[0]=0
self.L = filter( lambda x : (abs(x[0])>=1.e-14),self.L)
def dagger(self) :
res = Operator()
for coef,vl,mono in self.L :
res.L.append([coef.conjugate(),vl[:],[ o.dagger() for o in reversed(mono)]])
res.__redu()
return res
def is_zero(self):
return self.L==[] or max([abs(x[0]) for x in self.L])<1.e-13
def __add__(self,b):
assert type(b)==type(self)
res = Operator()
# we do not want to copy by reference
for l in self.L:
res.L.append([ l[0],list(l[1]),list(l[2]) ])
for l in b.L:
res.L.append([ l[0],list(l[1]),list(l[2]) ])
res.__redu()
return(res)
def __sub__(self,b):
assert type(b)==type(self)
res = Operator()
for l in self.L:
res.L.append([ l[0],list(l[1]),list(l[2]) ])
for l in b.L:
res.L.append([ -l[0],list(l[1]),list(l[2]) ])
res.__redu()
return(res)
def __mul__(self,b):
assert type(b)==type(self)
res = Operator()
for m1 in self.L :
for m2 in b.L :
res.L.append( [m1[0]*m2[0],sorted(m1[1]+m2[1]), list(m1[2]+m2[2])] )
res.__redu()
return(res)
def __idiv__(self,b):
assert type(b) in [type(1), type(1.0), type(1j)]
for l in self.L :
l[0] /=b
#self.__redu()
return self
def __div__(self,b):
res = self.copy()
res /= b
return(res)
def __rmul__(self,b):
if type(b)==type(self) :
return(b*self)
elif type(b) in [type(1),type(1j),type(1.0) ]:
res = Operator()
res.L = [ [ b*l[0],list(l[1]),list(l[2]) ] for l in self.L]
res.__redu()
return(res)
def __repr__(self):
s=''
for bl in self.L:
if type(bl[0]) is not complex:
x,signe,s1= bl[0],1,''
if (x<0) : signe,x = -1,abs(x)
if (abs(x)<1.e-10) : signe=0
if (abs(x-1)>1.e-10) : s1=repr(x)+' '
for var in bl[1]:
s1+=var+' '
for op in bl[2]:
s1+=repr(op)
if s1=='' : s1='1'
if (signe==1) : s+='+ ' + s1 + ' '
if (signe==-1) : s+='- ' + s1 + ' '
else:
s += '+ (' + repr(bl[0]) + ') '
for op in bl[2]:
s+=repr(op)
s += ' '
if (s=='') : return('0')
if (s[0]=="+") : return(s[1:])
return(s)
def __call__(self,state) :
res = {}
for coef,var,oplist in self.L :
r = state
# compute the action of a monomial
for op in reversed(oplist) :
r = op(r)
# add r to res with coef
for n,l in r.items() :
if n in res : res[n] += coef*l
else : res[n] = coef*l
return res
def make_coef_real_and_check(self) :
""" Transforms the coefficients """
def f(x) :
if type(x) != type(1j) : return x
assert abs(x.imag)<1.e-12
return x.real
self.L = [ (f(coef),var,oplist) for coef,var,oplist in self.L]
def number_as_C(self) :
"""
If the operator is alpha C , return the number of C
"""
if len(self.L)!=1 or len(self.L[0][2])!=1 :
raise "Internal error : len of C is not right"
return self.L[0][2][0].number
def is_fundamental(self) :
"""
If the operator is alpha C , return true
"""
return len(self.L)==1 and len(self.L[0][2])==1
def as_fundamental(self) :
"""
If the operator is alpha C , return the C
"""
if not self.is_fundamental():
raise "Internal error : len of C is not right"
return self.L[0][2][0]
def symmetry(self) :
"""
If the operator is alpha C , return the symmetry of C
"""
if len(self.L)!=1 or len(self.L[0][2])!=1 :
raise "Internal error : len of C is not right"
return self.L[0][2][0].char
_Varlist={}
def var(x):
global _Varlist
_Varlist[x]=1
return(Op(1,[x],()))
# list of all the C operators
_C_list ={}
def C_list():
for cdag,c,n,b in _C_list.values() :
yield n,cdag,c
def C_list_names():
return _C_list.keys()
def number_of_C():
return len(_C_list)
def operator_id():
res = Operator()
res.L.append([1,[],[] ])
return res
def C(*args):
"""
C operator.
Usage : C(any argument) defines or retrieves a the operator::
print C('down',1) # gives the C_{down,1} operator
"""
global _C_list
t = tuple(args)
if t not in _C_list :
_C_list[t] = apply(Operator,[True,len(_C_list)] + list(args)),apply(Operator,[False,len(_C_list)]+ list(args)),len(_C_list),2**len(_C_list)
return _C_list [t][1]
def Cdag(*args):
""" C^dagger operator. Usage : Cdag(any argument) defines or retrieves a the operator"""
global _C_list
t = tuple(args)
if t not in _C_list :
_C_list[t] = apply(Operator,[True,len(_C_list)]+ list(args)),apply(Operator,[False,len(_C_list)]+ list(args)),len(_C_list),2**len(_C_list)
return _C_list [t][0]
def N(*args):
""" Short cut for Cdag(args)*C(args)"""
return(apply(Cdag,args)*apply(C,args))
def state(*args):
"""
Input : a list of indices for C operators. e.g. State( (1,up), (1,down) )
Returns : the corresponding indices, whose binary decomposition is given by 000100..1000
where the 1 are at the position described in input"""
r = 0
try :
for x in args :
r += _C_list[tuple(x)][3]
except :
raise "One C operator unknown !"
return r
def all_pure_states():
""" Generates all the pure states"""
for i in xrange(2**len(_C_list)):
yield {i : 1}
def commutator(A,B) :
C = A*B - B*A
return C
def anti_commutator(A,B) :
C = A*B + B*A
return C
def extend_function_on_fundamentals(func) :
"""
Given a function func that map any C operator to another one,
it extends the function on the algebra of all operators.
Returns : a function acting an operators.
"""
def f(Op) :
RES = Operator()
for l,X,M in Op.L : # term is of type (lambda, [...], [MOMEOME])
r = [ func(c).as_fundamental() for c in M]
RES.L.append ( [l, X, r] )
RES._Operator__redu()
return RES
return f
def complete_op_list_with_fundamentals (op_dict) :
"""
Given a dict of operators, it :
- finds all the fundamental operators contained in these operators
- add them to the dictionnary with a unique name
- renumbers them, without holes, with n for C, -n for the corresponding Cdagger
- prepares a dict : name_of_the_symmetry -> X
where X is a dict : FundamentalOperator.number_for_C -> Character (COMPLEX)
- returns (OpDict_Complete, Nfermions,Nbosons, SymCharacters,NameOpFundamentalList)
"""
# first find all fundamental operators
Opfund,NameOpFundamentalList = [],[]
for name, Op in op_dict.items() :
for l,X,M in Op.L : # term is of type (lambda, [...], [MOMEOME])
Opfund += M
L = sorted( [ (Op.number, Op) for Op in set(Opfund) if not(Op.dag) ])
NF = sum ( [ 1 if c.isFermion else 0 for n,c in L]) # number of fermions
NB = sum ( [ 1 if not(c.isFermion) else 0 for n,c in L]) # number of bosons
SymCharacters={}
for (n,(i,OP)) in enumerate(L):
OP.number_for_C = n+1
OP.dagger().number_for_C = - (n+1)
for sym_name,char in OP.dagger().char.items() :
if sym_name in SymCharacters :
SymCharacters[sym_name][n] = char
else :
SymCharacters[sym_name] = {n : char}
OP_C = C(*OP.name)
if len([ k for (k,v) in op_dict.items() if (v-OP_C).is_zero()]) == 0:
k = 'C' + string.join([ "%s"%x for x in OP.name],'')
op_dict[k] = OP_C
NameOpFundamentalList.append(k)
OP_C = Cdag(*OP.name)
if len([ k for (k,v) in op_dict.items() if (v-OP_C).is_zero()]) == 0:
k = 'Cdag' + string.join([ "%s"%x for x in OP.name],'')
op_dict[k] = OP_C
NameOpFundamentalList.append(k)
return op_dict,NF,NB,SymCharacters,NameOpFundamentalList
def transcribe_op_list_for_C (op_dict) :
"""
Given a dict of operators, it :
- transcribes all operators into a dict D :
name - > [ [ COMPLEX, [ int] ] ]
- returns D
"""
D = {}
for name, Op in op_dict.items() :
opval = []
for l,X,M in Op.L : # term is of type (lambda, [...], [MOMEOME])
RES = [ c.number_for_C for c in M]
RES.reverse()
opval.append ( [l, RES] )
D[name] = opval
return D