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https://github.com/triqs/dft_tools
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block_structure: convert_gf with transformation
This commit is contained in:
Gernot J. Kraberger
Hermann Schnait
parent
ff40e8e0f0
commit
6a889fab8c
@ -29,6 +29,7 @@ from pytriqs.gf import GfImFreq, BlockGf
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from ast import literal_eval
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import pytriqs.utility.mpi as mpi
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from warnings import warn
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from collections import defaultdict
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class BlockStructure(object):
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@ -209,10 +210,23 @@ class BlockStructure(object):
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@inequiv_to_corr.setter
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def inequiv_to_corr(self, value):
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# a check for backward compatibility
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if value is None:
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return
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assert self.inequiv_to_corr == value, "Trying to set incompatible inequiv_to_corr"
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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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return None
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ret = []
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for icrsh, ish in enumerate(self.corr_to_inequiv):
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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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ret.append(d)
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return ret
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@property
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def effective_transformation_sumk(self):
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""" Return the effective transformation matrix
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@ -671,8 +685,6 @@ class BlockStructure(object):
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options passed to the constructor for the new Gf
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"""
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# TODO: use effective_transformation here
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if ish is not None:
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warn(
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'The parameter ish in convert_gf is deprecated. Use ish_from and ish_to instead.')
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@ -691,55 +703,61 @@ class BlockStructure(object):
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G_struct = self
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if space_from == 'solver':
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gf_struct_in = G_struct.gf_struct_solver[ish_from]
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gf_struct_from = G_struct.gf_struct_solver[ish_from]
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eff_trans_from = G_struct.effective_transformation_solver[ish_from]
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block_mapping_from = G_struct.sumk_to_solver_block[ish_from]
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elif space_from == 'sumk':
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gf_struct_in = G_struct.gf_struct_sumk_dict[ish_from]
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gf_struct_from = G_struct.gf_struct_sumk_dict[ish_from]
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eff_trans_from = {block: np.eye(len(indices))
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for block, indices in G_struct.gf_struct_sumk[ish_from]}
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block_mapping_from = {b: [b] for b in gf_struct_from}
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else:
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raise Exception(
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"Argument space_from has to be either 'solver' or 'sumk'.")
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if space_to == 'solver':
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gf_struct_to = self.gf_struct_solver[ish_to]
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eff_trans_to = self.effective_transformation_solver[ish_to]
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block_mapping_to = self.solver_to_sumk_block[ish_to]
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elif space_to == 'sumk':
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gf_struct_to = self.gf_struct_sumk_dict[ish_to]
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eff_trans_to = {block: np.eye(len(indices))
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for block, indices in self.gf_struct_sumk_list[ish_to]}
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block_mapping_to = {b: b for b in gf_struct_to}
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else:
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raise Exception(
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"Argument space_to has to be either 'solver' or 'sumk'.")
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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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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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for block in gf_struct_in.keys():
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for i1 in gf_struct_in[block]:
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for i2 in gf_struct_in[block]:
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if space_from == 'sumk':
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i1_sumk = (block, i1)
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i2_sumk = (block, i2)
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elif space_from == 'solver':
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i1_sumk = G_struct.solver_to_sumk[ish_from][(block, i1)]
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i2_sumk = G_struct.solver_to_sumk[ish_from][(block, i2)]
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for block_to in gf_struct_to.keys():
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block_intermediate = block_mapping_to[block_to]
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block_from = block_mapping_from[block_intermediate]
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T_to = eff_trans_to[block_to]
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g_help = G_out[block_to].copy()
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for block in block_from:
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T_from = eff_trans_from[block]
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g_help.from_L_G_R(np.dot(T_to, np.conjugate(np.transpose(T_from))),
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G[block],
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np.dot(T_from, np.conjugate(np.transpose(T_to))))
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G_out[block_to] << G_out[block_to] + g_help
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if space_to == 'sumk':
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i1_sol = i1_sumk
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i2_sol = i2_sumk
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elif space_to == 'solver':
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i1_sol = self.sumk_to_solver[ish_to][i1_sumk]
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i2_sol = self.sumk_to_solver[ish_to][i2_sumk]
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else:
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raise Exception(
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"Argument space_to has to be either 'solver' or 'sumk'.")
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if i1_sol[0] is None or i2_sol[0] is None:
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if show_warnings:
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if mpi.is_master_node():
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warn(('Element {},{} of block {} of G is not present ' +
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'in the new structure').format(i1, i2, block))
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continue
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if i1_sol[0] != i2_sol[0]:
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if (show_warnings and
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np.max(np.abs(G[block][i1, i2].data)) > warning_threshold):
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if mpi.is_master_node():
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warn(('Element {},{} of block {} of G is approximated ' +
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'to zero to match the new structure. Max abs value: {}').format(
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i1, i2, block, np.max(np.abs(G[block][i1, i2].data))))
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continue
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G_out[i1_sol[0]][i1_sol[1], i2_sol[1]] = \
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G[block][i1, i2]
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if show_warnings:
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# we back-transform it
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G_back = G_struct.convert_gf(G_out, self, ish_from=ish_to,
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ish_to=ish_from,
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show_warnings=False, # else we get an endless loop
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space_from=space_to, space_to=space_from, **kwargs)
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for name, gf in G_back:
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maxdiff = np.max(np.abs(G_back[name].data - G[name].data),
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axis=0)
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if np.any(maxdiff > warning_threshold):
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warn('Block {} maximum difference:\n'.format(name)
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+ str(maxdiff))
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return G_out
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def approximate_as_diagonal(self):
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@ -2,6 +2,7 @@ from triqs_dft_tools.sumk_dft import *
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from pytriqs.utility.h5diff import h5diff
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from pytriqs.gf import *
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from pytriqs.utility.comparison_tests import assert_block_gfs_are_close
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from scipy.linalg import expm
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from triqs_dft_tools.block_structure import BlockStructure
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import numpy as np
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from pytriqs.utility.h5diff import compare, failures
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@ -127,7 +128,14 @@ offd = original_bs.copy()
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offd.approximate_as_diagonal()
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# check map_gf_struct_solver
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G2 = map1.convert_gf(G1, original_bs, beta=40, n_points=3, show_warnings=False)
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import warnings
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with warnings.catch_warnings(record=True) as w:
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G2 = map1.convert_gf(G1, original_bs, beta=40, n_points=3,
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show_warnings=True)
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assert len(w) == 1
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assert issubclass(w[-1].category, UserWarning)
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assert "Block up_1 maximum difference" in str(w[-1].message)
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# check full_structure
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full = BlockStructure.full_structure(
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@ -144,6 +152,20 @@ G3 = original_bs.convert_gf(G_sumk,
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n_points=3)
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assert_block_gfs_are_close(G1, G3)
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# check convert_gf with transformation
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# np.random.seed(894892309)
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H = np.random.rand(3, 3) + 1.0j * np.random.rand(3, 3)
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H = H + H.conjugate().transpose()
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T = expm(1.0j * H)
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G_T = G_sumk.copy()
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for block, gf in G_T:
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gf.from_L_G_R(T.conjugate().transpose(), gf, T)
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transformed_bs = original_bs.copy()
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transformed_bs.transformation = [T]
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G_bT = transformed_bs.convert_gf(G_T, None, space_from='sumk',
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beta=40, n_points=3)
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assert_block_gfs_are_close(G1, G_bT)
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assert original_bs.gf_struct_sumk_list ==\
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[[('up', [0, 1, 2]), ('down', [0, 1, 2])]]
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assert original_bs.gf_struct_solver_dict ==\
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