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SumkDFT: adapt symm_deg_gf to work with the new deg_shells

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This commit is contained in:
Gernot J. Kraberger 2018-02-28 12:58:43 +01:00
parent 69aa894586
commit 318c5a36e7
2 changed files with 95 additions and 8 deletions
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50
python/sumk_dft.py
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@ -1575,20 +1575,56 @@ class SumkDFT(object):
Parameters
----------
gf_to_symm : gf_struct_solver like
Input GF.
Input and output GF (i.e., it gets overwritten)
orb : int
Index of an inequivalent shell.
"""
# when reading block_structures written with older versions from
# an h5 file, self.deg_shells might be None
if self.deg_shells is None: return
for degsh in self.deg_shells[orb]:
ss = gf_to_symm[degsh[0]].copy()
ss.zero()
# ss will hold the averaged orbitals in the basis where the
# blocks are all equal
# i.e. maybe_conjugate(v^dagger gf v)
ss = None
n_deg = len(degsh)
for bl in degsh:
ss += gf_to_symm[bl] / (1.0 * n_deg)
for bl in degsh:
gf_to_symm[bl] << ss
for key in degsh:
if ss is None:
ss = gf_to_symm[key].copy()
ss.zero()
helper = ss.copy()
# get the transformation matrix
if isinstance(degsh, dict):
v, C = degsh[key]
else:
# for backward compatibility, allow degsh to be a list
v = numpy.eye(*ss.target_shape)
C = False
# the helper is in the basis where the blocks are all equal
helper.from_L_G_R(v.conjugate().transpose(), gf_to_symm[key], v)
if C:
conjugate_in_tau(helper, in_place=True)
# average over all shells
ss += helper / (1.0 * n_deg)
# now put back the averaged gf to all shells
for key in degsh:
if isinstance(degsh, dict):
v, C = degsh[key]
else:
# for backward compatibility, allow degsh to be a list
v = numpy.eye(*ss.target_shape)
C = False
if C:
# we could also use
# gf_to_symm[key].from_L_G_R(v, conjugate_in_tau(ss), v.conjugate().transpose())
# but this is less memory-intensive:
gf_to_symm[key].from_L_G_R(v.conjugate(), ss, v.transpose())
conjugate_in_tau(gf_to_symm[key], in_place=True)
else:
gf_to_symm[key].from_L_G_R(v, ss, v.conjugate().transpose())
def total_density(self, mu=None, iw_or_w="iw", with_Sigma=True, with_dc=True, broadening=None):
r"""

53
test/analyze_block_structure_from_gf.py
View File

@ -2,7 +2,7 @@ from pytriqs.gf import *
from sumk_dft import SumkDFT, conjugate_in_tau
from scipy.linalg import expm
import numpy as np
from pytriqs.utility.comparison_tests import assert_gfs_are_close, assert_arrays_are_close
from pytriqs.utility.comparison_tests import assert_gfs_are_close, assert_arrays_are_close, assert_block_gfs_are_close
from pytriqs.archive import *
import itertools
@ -138,17 +138,41 @@ for conjugate in conjugate_values:
G[0]['ud'][i:i+2,i:i+2] << inverse(Omega-delta)
G[0]['ud'] << inverse(inverse(G[0]['ud']) - Hloc)
# for testing symm_deg_gf below, we need this
# we construct it so that for every group of degenerate blocks of G[0], the
# mean of the blocks of G_noisy is equal to G[0]
G_noisy = G[0].copy()
noise1 = np.random.randn(*delta.target_shape)
G_noisy['ud'][:2,:2].data[:,:,:] += noise1
G_noisy['ud'][2:4,2:4].data[:,:,:] -= noise1/2.0
G_noisy['ud'][4:6,4:6].data[:,:,:] -= noise1/2.0
noise2 = np.random.randn(*delta.target_shape)
G_noisy['ud'][6:8,6:8].data[:,:,:] += noise2
G_noisy['ud'][8:,8:].data[:,:,:] -= noise2
# for testing backward-compatibility in symm_deg_gf, we need the
# un-transformed Green's functions
G_pre_transform = G[0].copy()
G_noisy_pre_transform = G_noisy.copy()
# transform each block using a random transformation matrix
for i in range(0,10,2):
T = get_random_transformation(2)
G[0]['ud'][i:i+2,i:i+2].from_L_G_R(T, G[0]['ud'][i:i+2,i:i+2], T.conjugate().transpose())
G_noisy['ud'][i:i+2,i:i+2].from_L_G_R(T, G_noisy['ud'][i:i+2,i:i+2], T.conjugate().transpose())
# if that block shall be conjugated, go ahead and do it
if conjugate[i//2]:
conjugate_in_tau(G[0]['ud'][i:i+2,i:i+2], in_place=True)
conjugate_in_tau(G_noisy['ud'][i:i+2,i:i+2], in_place=True)
# analyse the block structure
G_new = SK.analyse_block_structure_from_gf(G)
# transform G_noisy etc. to the new block structure
G_noisy = SK.block_structure.convert_gf(G_noisy, block_structure1, beta = G_noisy.mesh.beta)
G_pre_transform = SK.block_structure.convert_gf(G_pre_transform, block_structure1, beta = G_noisy.mesh.beta)
G_noisy_pre_transform = SK.block_structure.convert_gf(G_noisy_pre_transform, block_structure1, beta = G_noisy.mesh.beta)
assert len(SK.deg_shells[0]) == 2, "wrong number of equivalent groups found"
assert sorted([len(d) for d in SK.deg_shells[0]]) == [2,3], "wrong number of members in the equivalent groups found"
for d in SK.deg_shells[0]:
@ -177,3 +201,30 @@ for conjugate in conjugate_values:
for i in range(len(normalized_gfs)):
for j in range(i+1,len(normalized_gfs)):
assert_gfs_are_close(normalized_gfs[i], normalized_gfs[j])
# now we check symm_deg_gf
# symmetrizing the GF as is has to leave it unchanged
G_new_symm = G_new[0].copy()
SK.symm_deg_gf(G_new_symm, 0)
assert_block_gfs_are_close(G_new[0], G_new_symm)
# symmetrizing the noisy GF, which was carefully constructed,
# has to give the same result as G_new[0]
SK.symm_deg_gf(G_noisy, 0)
assert_block_gfs_are_close(G_new[0], G_noisy)
# check backward compatibility of symm_deg_gf
# first, construct the old format of the deg shells
for ish in range(len(SK.deg_shells)):
for gr in range(len(SK.deg_shells[ish])):
SK.deg_shells[ish][gr] = SK.deg_shells[ish][gr].keys()
# symmetrizing the GF as is has to leave it unchanged
G_new_symm << G_pre_transform
SK.symm_deg_gf(G_new_symm, 0)
assert_block_gfs_are_close(G_new_symm, G_pre_transform)
# symmetrizing the noisy GF pre transform, which was carefully constructed,
# has to give the same result as G_pre_transform
SK.symm_deg_gf(G_noisy_pre_transform, 0)
assert_block_gfs_are_close(G_noisy_pre_transform, G_pre_transform)