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block_structure: prepare for transformation

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this includes some TODOs that need to be fixed
This commit is contained in:
Gernot J. Kraberger 2018-08-31 17:52:01 +02:00 committed by Hermann Schnait
parent 9076baf9d6
commit 31cb7a0ea4
2 changed files with 97 additions and 18 deletions
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110
python/block_structure.py
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@ -62,6 +62,43 @@ class BlockStructure(object):
maps from the solver block to the sumk block
for *inequivalent* correlated shell ish
deg_shells : list of lists of lists OR list of lists of dicts
In the simple format, ``deg_shells[ish][grp]`` is a list of
block names; ``ish`` is the index of the inequivalent correlated shell,
``grp`` is the index of the group of symmetry-related blocks.
When the name of two blocks is in the same group, that means that
these two blocks are the same by symmetry.
In the more general format, ``deg_shells[ish][grp]`` is a
dictionary whose keys are the block names that are part of the
group. The values of the dict for each key are tuples ``(v, conj)``,
where ``v`` is a transformation matrix with the same matrix dimensions
as the block and ``conj`` is a bool (whether or not to conjugate).
Two blocks with ``v_1, conj_1`` and ``v_2, conj_2`` being in the same
symmetry group means that
.. math::
C_1(v_1^\dagger G_1 v_1) = C_2(v_2^\dagger G_2 v_2),
where the :math:`G_i` are the Green's functions of the block,
and the functions :math:`C_i` conjugate their argument if the bool
``conj_i`` is ``True``.
transformation : list of numpy.array or list of dict
a list with entries for each ``ish`` giving transformation matrices
that are used on the Green's function in ``sumk`` space when before
converting to the ``solver`` space
Up to the change in block structure,
.. math::
G_{solver} = T G_{sumk} T^\dagger
if :math:`T` is the ``transformation`` of that particular shell.
Note that for each shell this can either be a numpy array which
applies to all blocks or a dict with a transformation matrix for
each block.
"""
def __init__(self, gf_struct_sumk=None,
@ -69,13 +106,15 @@ class BlockStructure(object):
solver_to_sumk=None,
sumk_to_solver=None,
solver_to_sumk_block=None,
deg_shells=None):
deg_shells=None,
transformation=None):
self.gf_struct_sumk = gf_struct_sumk
self.gf_struct_solver = gf_struct_solver
self.solver_to_sumk = solver_to_sumk
self.sumk_to_solver = sumk_to_solver
self.solver_to_sumk_block = solver_to_sumk_block
self.deg_shells = deg_shells
self.transformation = transformation
@property
def gf_struct_solver_list(self):
@ -144,6 +183,13 @@ class BlockStructure(object):
return [{block: indices for block, indices in gfs}
for gfs in self.gf_struct_sumk]
@property
def effective_transformation(self):
# TODO: if transformation is None, return np.eye
# TODO: zero out all the lines of the transformation that are
# not included in gf_struct_solver
return self.transformation
@classmethod
def full_structure(cls,gf_struct,corr_to_inequiv):
""" Construct structure that maps to itself.
@ -294,6 +340,10 @@ class BlockStructure(object):
but the sumk Gf.
"""
# TODO: when there is a transformation matrix, this should
# first zero out the corresponding rows of (a copy of) T and then
# pick_gf_struct_solver all lines of (the copy of) T that have at least
# one non-zero entry
gfs = []
# construct gfs, which is the equivalent of new_gf_struct
@ -309,9 +359,8 @@ class BlockStructure(object):
gfs[ish][ind_sol[0]].append(ind_sol[1])
self.pick_gf_struct_solver(gfs)
def map_gf_struct_solver(self,mapping):
""" Map the Green function structure from one struct to another.
def map_gf_struct_solver(self, mapping):
r""" Map the Green function structure from one struct to another.
Parameters
----------
@ -319,35 +368,51 @@ class BlockStructure(object):
the dict consists of elements
(from_block,from_index) : (to_block,to_index)
that maps from one structure to the other
(one for each shell; use a mapping ``None`` for a shell
you want to leave unchanged)
Examples
--------
Consider a `gf_struct_solver` consisting of two :math:`1 \times 1`
blocks, `block_1` and `block_2`. Say you want to have a new block
structure where you merge them into one block because you want to
introduce an off-diagonal element. You could perform the mapping
via::
map_gf_struct_solver([{('block_1',0) : ('block', 0)
('block_2',0) : ('block', 1)}])
"""
for ish in range(len(mapping)):
if mapping[ish] is None:
continue
gf_struct = {}
so2su = {}
su2so = {}
so2su_block = {}
for frm,to in mapping[ish].iteritems():
for frm, to in mapping[ish].iteritems():
if not to[0] in gf_struct:
gf_struct[to[0]]=[]
gf_struct[to[0]] = []
gf_struct[to[0]].append(to[1])
so2su[to]=self.solver_to_sumk[ish][frm]
su2so[self.solver_to_sumk[ish][frm]]=to
so2su[to] = self.solver_to_sumk[ish][frm]
su2so[self.solver_to_sumk[ish][frm]] = to
if to[0] in so2su_block:
if so2su_block[to[0]] != \
self.solver_to_sumk_block[ish][frm[0]]:
warn("solver block '{}' maps to more than one sumk block: '{}', '{}'".format(
to[0],so2su_block[to[0]],self.solver_to_sumk_block[ish][frm[0]]))
to[0], so2su_block[to[0]], self.solver_to_sumk_block[ish][frm[0]]))
else:
so2su_block[to[0]]=\
so2su_block[to[0]] =\
self.solver_to_sumk_block[ish][frm[0]]
for k in self.sumk_to_solver[ish].keys():
if not k in su2so:
su2so[k] = (None,None)
self.gf_struct_solver[ish]=gf_struct
self.solver_to_sumk[ish]=so2su
self.sumk_to_solver[ish]=su2so
self.solver_to_sumk_block[ish]=so2su_block
su2so[k] = (None, None)
self.gf_struct_solver[ish] = gf_struct
self.solver_to_sumk[ish] = so2su
self.sumk_to_solver[ish] = su2so
self.solver_to_sumk_block[ish] = so2su_block
def create_gf(self, ish=0, gf_function=GfImFreq, space='solver', **kwargs):
""" Create a zero BlockGf having the correct structure.
@ -484,6 +549,8 @@ class BlockStructure(object):
options passed to the constructor for the new Gf
"""
# TODO: use effective_transformation here
if ish is not None:
warn(
'The parameter ish in convert_gf is deprecated. Use ish_from and ish_to instead.')
@ -607,7 +674,7 @@ class BlockStructure(object):
for prop in [ "gf_struct_sumk", "gf_struct_solver",
"solver_to_sumk", "sumk_to_solver", "solver_to_sumk_block",
"deg_shells"]:
"deg_shells","transformation"]:
if not compare(getattr(self,prop),getattr(other,prop)):
return False
return True
@ -620,9 +687,13 @@ class BlockStructure(object):
ret = {}
for element in [ "gf_struct_sumk", "gf_struct_solver",
"solver_to_sumk_block","deg_shells"]:
"solver_to_sumk_block","deg_shells",
"transformation"]:
ret[element] = getattr(self,element)
if ret["transformation"] is None:
ret["transformation"] = "None"
def construct_mapping(mapping):
d = []
for ish in range(len(mapping)):
@ -648,6 +719,9 @@ class BlockStructure(object):
d[ish][literal_eval(k)] = literal_eval(v)
return d
if 'transformation' in D and D['transformation'] == "None":
D['transformation'] = None
D['solver_to_sumk']=reconstruct_mapping(D['solver_to_sumk'])
D['sumk_to_solver']=reconstruct_mapping(D['sumk_to_solver'])
return cls(**D)
@ -679,6 +753,8 @@ class BlockStructure(object):
else:
for key in self.deg_shells[ish][l]:
s+=' '+key+'\n'
s += "transformation\n"
s += str(self.transformation)
return s
from pytriqs.archive.hdf_archive_schemes import register_class

3
python/sumk_dft.py
View File

@ -36,6 +36,9 @@ from warnings import warn
from scipy import compress
from scipy.optimize import minimize
# TODO: check where the transformation in block_structure has to enter
# - DC
class SumkDFT(object):
"""This class provides a general SumK method for combining ab-initio code and pytriqs."""