def calculate_hashed_fps_binary_quick(self, nBits):
# bit format
self.fps_hashed_binary_quick = _asarray([
_GetMorganFingerprintAsBitVect(x,
radius=self.max_radius,
nBits=nBits) for x in self.mols
])
def obc_contract_all_average_double_density(L,mps,qmpo,idx_all_operator):
# -- -- --
# | | |
# rho^T: -a--o----o----o----
# | |s- |
# MPOA : -c--o----o----o----
# | |w |
# MPOB : -b--o----o----o----
# | |s+ |
# rho : -a--o----o----o----
# | | |
# -- -- --
for l in xrange(L):
# qmps = _QTensor(qbasis.next(), [('a',l),('W',(l+1)),('s',-(l+1)),('a',(l+1)%L)])
# mpoA = _QTensor(opAbas.next(), [('b',l),('s',-(l+1)),('s',+(l+1)),('b',(l+1)%L)])
mps[l]._labels = [('a',l),('W',(l+1)),('s',-(l+1)),('a',(l+1)%L)]
if (l in idx_all_operator):
if (l==idx_all_operator[0]):
mpo = qmpo[0]
mpo._labels = [('s',-(l+1)),('s',+(l+1))]
elif (l==idx_all_operator[-1]):
mpo = qmpo[-1]
mpo._labels = [('s',-(l+1)),('s',+(l+1))]
if l==0:
tmp = (mps[l]*mpo)*mps[l].rev_label(revA=True,revS=True,revW=False)
elif l==L-1:
tmp *= (mps[l]*mpo)*mps[l].rev_label(revA=True,revS=True,revW=False)
val = tmp._blocks[()]
# print(tmp,val)
elif l % 2 == 0: # up
tmp *= mps[l]
tmp *= mpo
tmp *= mps[l].rev_label(revA=True,revS=True,revW=False)
elif l % 2 == 1: # down
tmp *= mps[l].rev_label(revA=True,revS=True,revW=False)
tmp *= mpo
tmp *= mps[l]
else:
if l == 0:
tmp = mps[l]*mps[l].rev_label(revA=True,revS=False,revW=False)
elif l==L-1:
tmp *= mps[l]*mps[l].rev_label(revA=True,revS=False,revW=False)
val = tmp._blocks[()]
# print(tmp,val)
elif l % 2 == 0: # up
tmp *= mps[l]
tmp *= mps[l].rev_label(revA=True,revS=False,revW=False)
elif l % 2 == 1: # down
tmp *= mps[l].rev_label(revA=True,revS=False,revW=False)
tmp *= mps[l]
return _asscalar(_asarray(val))
def fmap(segments, algorithms, alt_signal=None):
# TODO : rename extract_indicators
"""
Generates a list composed of a list of results for each segment.
[[result for each algorithm] for each segment]
:param segments: An iterable of segments (e.g. an initialized SegmentGenerator)
:param algorithms: A list of algorithms
:param alt_signal: The signal that will be used instead of the one referenced in the segments
:return: values, col_names A tuple: matrix (segment x algorithms) containing a value for each
algorithm, the list of the algorithm names.
"""
from numpy import asarray as _asarray
values = _asarray([[seg.get_begin_time(), seg.get_end_time(), seg.get_label()] +
[alg(seg(alt_signal)) for alg in algorithms] for seg in (
segments(alt_signal) if isinstance(segments, SegmentsGenerator) else segments
)])
col_names = ["begin", "end", "label"] + map(lambda x: x.__repr__(), algorithms)
return values, _array(col_names)
def fmap(segments, algorithms, alt_signal=None):
# TODO : rename extract_indicators
"""
Generates a list composed of a list of results for each segment.
[[result for each algorithm] for each segment]
:param segments: An iterable of segments (e.g. an initialized SegmentGenerator)
:param algorithms: A list of algorithms
:param alt_signal: The signal that will be used instead of the one referenced in the segments
:return: values, col_names A tuple: matrix (segment x algorithms) containing a value for each
algorithm, the list of the algorithm names.
"""
from numpy import asarray as _asarray
values = _asarray([[seg.get_begin_time(), seg.get_end_time(), seg.get_label()] +
[alg(seg(alt_signal)) for alg in algorithms] for seg in (
segments(alt_signal) if isinstance(segments, SegmentsGenerator) else segments
)])
col_names = ["begin", "end", "label"] + [x.__repr__() for x in algorithms]
return values, _array(col_names)
def calculate_hashed_fps_binary_quick(self,nBits):
# bit format
self.fps_hashed_binary_quick = _asarray([_GetMorganFingerprintAsBitVect(x,radius=self.max_radius,nBits=nBits) for x in self.mols])
def obc_contract_all_average_density(L,mps,qmpo,idx_all_operator):
# if len(idx_all_operator)==1:
for l in xrange(L):
mps[l]._labels = [('a',l),('s',(l+1)),('s',-(l+1)),('a',(l+1)%L)]
# if (l==idx_all_operator[0]):
# mpo = qmpo
# mpo._labels = [('s',-(l+1)),('s',+(l+1))]
if (l in idx_all_operator):
# both single or two taken into account
if (l==idx_all_operator[0]):
mpo = qmpo[0]
mpo._labels = [('s',-(l+1)),('s',+(l+1))]
elif (l==idx_all_operator[-1]):
mpo = qmpo[-1]
mpo._labels = [('s',-(l+1)),('s',+(l+1))]
if l==0:
tmp = mps[l]*mpo
tmp = tmp.remove_label(('a',0))
elif l==L-1:
tmp *= mps[l]*mpo
tmp = tmp.remove_label(('a',0))
val = tmp._blocks[()]
# print(tmp,val)
else:
tmp *= mps[l]*mpo
else:
if l == 0:
tmp = mps[l].contract([('s',(l+1)),('s',-(l+1))])
tmp = tmp.remove_label(('a',0))
elif l==L-1:
tmp *= mps[l].contract([('s',(l+1)),('s',-(l+1))])
tmp = tmp.remove_label(('a',0))
val = tmp._blocks[()]
# print(tmp,val)
else:
tmp *= mps[l].contract([('s',(l+1)),('s',-(l+1))])
# elif len(idx_all_operator)==2:
# for l in xrange(L):
# mps[l]._labels = [('a',l),('s',(l+1)),('s',-(l+1)),('a',(l+1)%L)]
# if (l==idx_all_operator[0]):
# mpo = qmpo[0]
# mpo._labels = [('s',-(l+1)),('s',+(l+1))]
# elif (l==idx_all_operator[1]):
# mpo = qmpo[1]
# mpo._labels = [('s',-(l+1)),('s',+(l+1))]
# if (l in idx_all_operator):
# if l==0:
# tmp = mps[l]*mpo
# elif l==L-1:
# tmp *= mps[l]*mpo
# tmp = tmp.remove_label(('a',0))
# # print(tmp)
# val = tmp._blocks[()]
# else:
# tmp *= mps[l]*mpo
# else:
# if l == 0:
# tmp = mps[l].contract([('s',(l+1)),('s',-(l+1))])
# tmp = tmp.remove_label(('a',0))
# elif l==L-1:
# tmp *= mps[l].contract([('s',(l+1)),('s',-(l+1))])
# tmp = tmp.remove_label(('a',0))
# # print(tmp)
# val = tmp._blocks[()]
# else:
# tmp *= mps[l].contract([('s',(l+1)),('s',-(l+1))])
# return alpha*complex(val)/norm
return _asscalar(_asarray(val))
def obc_contract_correlation_with_all_double_density(L,contrmpsmpo,qmpo,idx_all_operator,mps):
# -- -- --
# | | |
# rho^T: -a--o----o----o----
# | |s- |
# MPOA : -c--o----o----o----
# | |w |
# MPOB : -b--o----o----o----
# | |s+ |
# rho : -a--o----o----o----
# | | |
# -- -- --
# similar to :
# -- -- --
# | |w |
# rho : -a--o----o----o---- ### A l'AVENIR IL VAUDRA PEUT-ETRE MIEUX TRANSPOSE CA => je crois pas
# | | |
# | |s+ |
# MPOB : -b--o----o----o----
# | |-s |
# | | |
# MPOA : -c--o----o----o----
# rho : -a--o----o----o----
# | |w |
# | | |
# -- -- --
for l in xrange(L):
contrmpsmpo[l]._labels = [('a',-l),('W',(l+1)),('s',-(l+1)),('a',-((l+1)%L))]
if (l in idx_all_operator):
mps[l]._labels = [('a',l),('s',+(l+1)),('W',(l+1)),('a',(l+1)%L)]
if (l==idx_all_operator[0]):
mpo = qmpo[0]
mpo._labels = [('s',-(l+1)),('s',+(l+1))]
elif (l==idx_all_operator[-1]):
mpo = qmpo[-1]
mpo._labels = [('s',-(l+1)),('s',+(l+1))]
if l==0:
tmp = contrmpsmpo[l]*(mpo*mps[l])
elif l==L-1:
tmp *= contrmpsmpo[l]*(mpo*mps[l])
val = tmp._blocks[()]
# print(tmp,val)
elif l % 2 == 0: # up
tmp *= contrmpsmpo[l]
tmp *= mpo
tmp *= mps[l]
elif l % 2 == 1: # down
tmp *= mps[l]
tmp *= mpo
tmp *= contrmpsmpo[l]
else:
mps[l]._labels = [('a',l),('s',-(l+1)),('W',(l+1)),('a',(l+1)%L)]
if l == 0:
tmp = contrmpsmpo[l]*mps[l]
elif l==L-1:
tmp *= contrmpsmpo[l]*mps[l]
val = tmp._blocks[()]
# print(tmp,val)
elif l % 2 == 0: # up
tmp *= contrmpsmpo[l]
tmp *= mps[l]
elif l % 2 == 1: # down
tmp *= mps[l]
tmp *= contrmpsmpo[l]
return _asscalar(_asarray(val))