mirror of
https://github.com/triqs/dft_tools
synced 2024-08-06 12:30:00 +02:00
71 lines
3.3 KiB
Python
71 lines
3.3 KiB
Python
from pytriqs.utility.comparison_tests import *
|
|
from triqs_dft_tools.sumk_dft import *
|
|
import numpy as np
|
|
|
|
def is_diagonal_matrix(M):
|
|
return abs(np.sum(M-np.diag(np.diagonal(M)))) < 1e-10
|
|
|
|
def call_diagonalize(SK):
|
|
SK.block_structure.transformation = None
|
|
t_sumk_eal = SK.calculate_diagonalization_matrix(prop_to_be_diagonal='eal', calc_in_solver_blocks=False, write_to_blockstructure = True)
|
|
SK.block_structure.transformation = None
|
|
t_solver_eal = SK.calculate_diagonalization_matrix(prop_to_be_diagonal='eal', calc_in_solver_blocks=True, write_to_blockstructure = True)
|
|
SK.block_structure.transformation = None
|
|
t_solver_dm = SK.calculate_diagonalization_matrix(prop_to_be_diagonal='dm', calc_in_solver_blocks=False, write_to_blockstructure = True)
|
|
SK.block_structure.transformation = None
|
|
t_sumk_dm = SK.calculate_diagonalization_matrix(prop_to_be_diagonal='dm', calc_in_solver_blocks=True, write_to_blockstructure = True)
|
|
SK.block_structure.transformation = None
|
|
return t_sumk_eal, t_solver_eal, t_sumk_dm, t_solver_dm
|
|
|
|
SK = SumkDFT(hdf_file = 'SrVO3.h5', use_dft_blocks=True)
|
|
|
|
# only eal and dm are allowed
|
|
SK.block_structure.transformation = None
|
|
assert not SK.calculate_diagonalization_matrix(prop_to_be_diagonal='test')
|
|
|
|
# check for shell index
|
|
assert not SK.calculate_diagonalization_matrix(shells = [15])
|
|
|
|
# calling the function twice leads to block_structure.transformation already being set
|
|
SK.calculate_diagonalization_matrix()
|
|
assert not SK.calculate_diagonalization_matrix()
|
|
SK.block_structure.transformation = None
|
|
|
|
# Check writing to block_structure
|
|
SK.calculate_diagonalization_matrix(write_to_blockstructure=False)
|
|
assert SK.block_structure.transformation is None
|
|
SK.block_structure.transformation = None
|
|
SK.calculate_diagonalization_matrix(write_to_blockstructure=True)
|
|
assert SK.block_structure.transformation is not None
|
|
SK.block_structure.transformation = None
|
|
|
|
t_sumk_eal, t_solver_eal, t_sumk_dm, t_solver_dm = call_diagonalize(SK)
|
|
|
|
# All matrices should be identities
|
|
for orb in range(SK.n_corr_shells):
|
|
for block in t_solver_eal[orb]:
|
|
assert_arrays_are_close(t_sumk_eal[orb][block],np.identity(3), precision=1e-6)
|
|
assert_arrays_are_close(t_sumk_dm[orb][block],np.identity(3), precision=1e-6)
|
|
assert_arrays_are_close(t_solver_eal[orb][block],np.identity(3), precision=1e-6)
|
|
assert_arrays_are_close(t_solver_dm[orb][block],np.identity(3), precision=1e-6)
|
|
|
|
SK = SumkDFT(hdf_file = 'w90_convert.ref.h5', use_dft_blocks=True)
|
|
|
|
t_sumk_eal, t_solver_eal, t_sumk_dm, t_solver_dm = call_diagonalize(SK)
|
|
|
|
# In this example solver and sumk should be the same
|
|
for orb in range(SK.n_corr_shells):
|
|
for block in t_solver_eal[orb]:
|
|
assert_arrays_are_close(t_sumk_eal[orb][block],t_solver_eal[orb][block], precision=1e-6)
|
|
assert_arrays_are_close(t_sumk_dm[orb][block],t_solver_dm[orb][block], precision=1e-6)
|
|
|
|
# Check if transformations make eal and dm really diagonal
|
|
eal = SK.eff_atomic_levels()[0]
|
|
for e in eal:
|
|
assert is_diagonal_matrix(np.dot(np.dot(t_solver_eal[0][e], eal[e].conj().T),t_solver_eal[0][e].conj().T))
|
|
|
|
dm = SK.density_matrix(method='using_point_integration')
|
|
for dmi in dm:
|
|
for e in dmi:
|
|
assert is_diagonal_matrix(np.dot(np.dot(t_solver_dm[0][e], dmi[e].conj().T),t_solver_dm[0][e].conj().T))
|