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https://github.com/triqs/dft_tools
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block_structure: pick_gf_struct_sumk with transformation
plus little bug fixes
This commit is contained in:
Gernot J. Kraberger
Hermann Schnait
parent
6a889fab8c
commit
8130d6b9fc
@ -217,10 +217,10 @@ class BlockStructure(object):
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@property
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def sumk_to_solver_block(self):
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if self.corr_to_inequiv is None:
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if self.inequiv_to_corr is None:
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return None
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ret = []
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for icrsh, ish in enumerate(self.corr_to_inequiv):
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for ish, icrsh in enumerate(self.inequiv_to_corr):
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d = defaultdict(list)
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for block_solver, block_sumk in self.solver_to_sumk_block[ish].iteritems():
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d[block_sumk].append(block_solver)
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@ -252,6 +252,7 @@ class BlockStructure(object):
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"give one transformation per correlated shell"
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for icrsh in range(len(trans)):
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ish = self.corr_to_inequiv[icrsh]
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if trans[icrsh] is None:
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trans[icrsh] = {block: np.eye(len(indices))
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for block, indices in self.gf_struct_sumk[icrsh]}
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@ -273,7 +274,7 @@ class BlockStructure(object):
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# zero out all the lines of the transformation that are
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# not included in gf_struct_solver
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for iorb, norb in enumerate(self.gf_struct_sumk_dict[icrsh][block]):
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if self.sumk_to_solver[icrsh][(block, norb)][0] is None:
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if self.sumk_to_solver[ish][(block, norb)][0] is None:
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trans[icrsh][block][iorb, :] = 0.0
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return trans
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@ -381,7 +382,7 @@ class BlockStructure(object):
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deg_shells = [[] for ish in range(len(gf_struct))],
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corr_to_inequiv = corr_to_inequiv)
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def pick_gf_struct_solver(self,new_gf_struct):
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def pick_gf_struct_solver(self, new_gf_struct):
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""" Pick selected orbitals within blocks.
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This throws away parts of the Green's function that (for some
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@ -419,28 +420,28 @@ class BlockStructure(object):
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gf_struct = new_gf_struct[ish]
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# create new solver_to_sumk
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so2su={}
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so2su = {}
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so2su_block = {}
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for blk,idxs in gf_struct.items():
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for blk, idxs in gf_struct.items():
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for i in range(len(idxs)):
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so2su[(blk,i)]=self.solver_to_sumk[ish][(blk,idxs[i])]
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so2su_block[blk]=so2su[(blk,i)][0]
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so2su[(blk, i)] = self.solver_to_sumk[ish][(blk, idxs[i])]
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so2su_block[blk] = so2su[(blk, i)][0]
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self.solver_to_sumk[ish] = so2su
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self.solver_to_sumk_block[ish] = so2su_block
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# create new sumk_to_solver
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for k,v in self.sumk_to_solver[ish].items():
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blk,ind=v
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for k, v in self.sumk_to_solver[ish].items():
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blk, ind = v
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if blk in gf_struct and ind in gf_struct[blk]:
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new_ind = gf_struct[blk].index(ind)
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self.sumk_to_solver[ish][k]=(blk,new_ind)
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self.sumk_to_solver[ish][k] = (blk, new_ind)
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else:
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self.sumk_to_solver[ish][k]=(None,None)
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self.sumk_to_solver[ish][k] = (None, None)
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# reindexing gf_struct so that it starts with 0
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for k in gf_struct:
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gf_struct[k]=range(len(gf_struct[k]))
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self.gf_struct_solver[ish]=gf_struct
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gf_struct[k] = range(len(gf_struct[k]))
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self.gf_struct_solver[ish] = gf_struct
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def pick_gf_struct_sumk(self,new_gf_struct):
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def pick_gf_struct_sumk(self, new_gf_struct):
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""" Pick selected orbitals within blocks.
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This throws away parts of the Green's function that (for some
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@ -475,24 +476,46 @@ class BlockStructure(object):
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However, the indices are not according to the solver Gf
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but the sumk Gf.
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"""
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eff_trans_sumk = self.effective_transformation_sumk
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# TODO: when there is a transformation matrix, this should
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# first zero out the corresponding rows of (a copy of) T and then
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# pick_gf_struct_solver all lines of (the copy of) T that have at least
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# one non-zero entry
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assert len(eff_trans_sumk) == len(new_gf_struct),\
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"new_gf_struct has the wrong length"
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new_gf_struct_transformed = copy.deepcopy(new_gf_struct)
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# when there is a transformation matrix, this first zeroes out
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# the corresponding rows of (a copy of) T and then applies
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# pick_gf_struct_solver for all lines of T that have at least
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# one non-zero entry
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for icrsh in range(len(new_gf_struct)):
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for block, indices in self.gf_struct_sumk[icrsh]:
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if not block in new_gf_struct[icrsh]:
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del new_gf_struct_transformed[block]
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continue
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T = eff_trans_sumk[icrsh][block]
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for index in indices:
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if not index in new_gf_struct[icrsh][block]:
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T[:, index] = 0.0
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new_indices = []
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for index in indices:
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if np.any(np.abs(T[index, :]) > 1.e-15):
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new_indices.append(index)
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new_gf_struct_transformed[icrsh][block] = new_indices
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gfs = []
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# construct gfs, which is the equivalent of new_gf_struct
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# but according to the solver Gf, by using the sumk_to_solver
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# mapping
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for ish in range(len(new_gf_struct)):
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for icrsh in range(len(new_gf_struct_transformed)):
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ish = self.corr_to_inequiv[icrsh]
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gfs.append({})
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for block in new_gf_struct[ish].keys():
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for ind in new_gf_struct[ish][block]:
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ind_sol = self.sumk_to_solver[ish][(block,ind)]
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if not ind_sol[0] in gfs[ish]:
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gfs[ish][ind_sol[0]]=[]
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gfs[ish][ind_sol[0]].append(ind_sol[1])
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for block in new_gf_struct_transformed[icrsh].keys():
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for ind in new_gf_struct_transformed[icrsh][block]:
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ind_sol = self.sumk_to_solver[ish][(block, ind)]
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if not ind_sol[0] in gfs[icrsh]:
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gfs[icrsh][ind_sol[0]] = []
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gfs[icrsh][ind_sol[0]].append(ind_sol[1])
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self.pick_gf_struct_solver(gfs)
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def map_gf_struct_solver(self, mapping):
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@ -730,6 +753,8 @@ class BlockStructure(object):
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# create a Green's function to hold the result
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if G_out is None:
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if not 'mesh' in kwargs and not 'beta' in kwargs:
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kwargs['mesh'] = G.mesh
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G_out = self.create_gf(ish=ish_to, space=space_to, **kwargs)
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else:
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self.check_gf(G_out, ish=ish_to, space=space_to)
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@ -1080,7 +1080,7 @@ class SumkDFT(object):
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full_structure = BlockStructure.full_structure(
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[{sp:range(self.corr_shells[self.inequiv_to_corr[ish]]['dim'])
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for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]]['SO']]}
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for ish in range(self.n_inequiv_shells)],None)
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for ish in range(self.n_inequiv_shells)],self.corr_to_inequiv)
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G_transformed = [
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self.block_structure.convert_gf(G[ish],
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full_structure, ish, mesh=G[ish].mesh.copy(), show_warnings=threshold,
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@ -106,6 +106,22 @@ cmp(pick3.effective_transformation_solver,
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'down_0': np.array([[0, 1, 2],
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[3, 4, 5]])}])
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pick4 = original_bs.copy()
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pick4.transformation = [np.array([[0, 1, 0], [1, 0, 0], [0, 0, 1]])]
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pick4.pick_gf_struct_sumk([{'up': [1, 2], 'down': [0, 1]}])
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cmp(pick2.gf_struct_sumk, pick4.gf_struct_sumk)
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cmp(pick2.gf_struct_solver, pick4.gf_struct_solver)
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assert pick4.sumk_to_solver == [{('up', 0): ('up_0', 0),
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('up', 1): (None, None),
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('up', 2): ('up_1', 0),
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('down', 2): (None, None),
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('down', 1): ('down_0', 1),
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('down', 0): ('down_0', 0)}]
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assert pick4.solver_to_sumk == [{('up_1', 0): ('up', 2),
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('up_0', 0): ('up', 0),
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('down_0', 0): ('down', 0),
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('down_0', 1): ('down', 1)}]
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# check map_gf_struct_solver
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mapping = [{('down_0', 0): ('down', 0),
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('down_0', 1): ('down', 2),
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