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[doc] add measure_density_matrix to all cthyb tutorial using tail_fit

This commit is contained in:
the-hampel 2025-04-16 09:33:27 +02:00
parent b9ed39d59a
commit bb9567aa64
9 changed files with 35 additions and 8 deletions

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@ -49,6 +49,9 @@ p["perform_tail_fit"] = True
p["fit_max_moment"] = 4
p["fit_min_w"] = 4.0
p["fit_max_w"] = 8.0
# measure impurity density matrix to get self-energy moments for improved tail fit
p["measure_density_matrix"] = True
p["use_norm_as_weight"] = True
# double counting correction:
dc_type = 0 # FLL

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@ -52,6 +52,9 @@ p["perform_tail_fit"] = True
p["fit_max_moment"] = 4
p["fit_min_n"] = 30
p["fit_max_n"] = 70
# measure impurity density matrix to get self-energy moments for improved tail fit
p["measure_density_matrix"] = True
p["use_norm_as_weight"] = True
# double counting correction:
dc_type = 0 # FLL

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@ -43,6 +43,9 @@ p["perform_tail_fit"] = True
p["fit_max_moment"] = 4
p["fit_min_n"] = 30
p["fit_max_n"] = 60
# measure impurity density matrix to get self-energy moments for improved tail fit
p["measure_density_matrix"] = True
p["use_norm_as_weight"] = True
# If conversion step was not done, we could do it here. Uncomment the lines it you want to do this.
#from triqs_dft_tools.converters.wien2k import *

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@ -73,6 +73,9 @@ p["fit_max_moment"] = 4
p["fit_min_w"] = 20
p["fit_max_w"] = 30
p["perform_tail_fit"] = True
# measure impurity density matrix to get self-energy moments for improved tail fit
p["measure_density_matrix"] = True
p["use_norm_as_weight"] = True
# Double Counting: 0 FLL, 1 Held, 2 AMF
DC_type = 0

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@ -79,6 +79,9 @@ def dmft_cycle():
p["fit_min_w"] = 20
p["fit_max_w"] = 30
p["perform_tail_fit"] = True
# measure impurity density matrix to get self-energy moments for improved tail fit
p["measure_density_matrix"] = True
p["use_norm_as_weight"] = True
# Double Counting: 0 FLL, 1 Held, 2 AMF
DC_type = 0

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@ -158,6 +158,9 @@ Now we have the interaction Hamiltonian for the solver, which we set up next::
p["fit_max_moment"] = 4
p["fit_min_n"] = 40
p["fit_max_n"] = 100
# measure impurity density matrix to get self-energy moments for improved tail fit
p["measure_density_matrix"] = True
p["use_norm_as_weight"] = True
The DMFT loop with automatic basis rotations

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@ -156,6 +156,9 @@ Now we have the interaction Hamiltonian for the solver, which we set up next::
p["fit_max_moment"] = 4
p["fit_min_w"] = 4.0
p["fit_max_w"] = 8.0
# measure impurity density matrix to get self-energy moments for improved tail fit
p["measure_density_matrix"] = True
p["use_norm_as_weight"] = True
The DMFT loop with automatic basis rotations

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@ -124,6 +124,9 @@ of parameters for a first guess is::
p["fit_max_moment"] = 4
p["fit_min_n"] = 30
p["fit_max_n"] = 60
# measure impurity density matrix to get self-energy moments for improved tail fit
p["measure_density_matrix"] = True
p["use_norm_as_weight"] = True
Here we use a tail fit to deal with numerical noise of higher Matsubara frequencies.
For other options and more details on the solver parameters, we refer the user to

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@ -85,6 +85,9 @@ We also have to specify the `CTHYB solver <https://triqs.github.io/cthyb/latest>
p["fit_max_moment"] = 4
p["fit_min_n"] = 30
p["fit_max_n"] = 60
# measure impurity density matrix to get self-energy moments for improved tail fit
p["measure_density_matrix"] = True
p["use_norm_as_weight"] = True
Here we use a tail fit to deal with numerical noise of higher Matsubara frequencies. For other options and more details on the solver parameters, we refer to the `CTHYB solver <https://triqs.github.io/cthyb/latest/reference/constr_parameters.html>`_ documentation. It is important to note that the solver parameters have to be adjusted for each material individually. A guide on how to set the tail fit parameters is given :ref:`below <tailfit>`.