Self-energy functions

Tools for treating the self-energy functions $\Sigma$, double counting terms $\Sigma_{\text{dc}}$. Note that the function sigma_split() is designed for the hybridization functions $\Delta$ and local impurity levels $\epsilon_i$, instead of the self-energy functions.

Source: sigma.jl

Contents

Self-energy functions

Index

Functions

ZenCore.sigma_reset — Function

sigma_reset(ai::Array{Impurity,1}, with_init_dc::Bool = true)

Create initial self-energy functions and write them to sigma.bare. The sigma.bare file is key input for the dynamical mean-field theory engine. The word bare means that the double counting term has not been removed from the self-energy functions. Now this function only supports Matsubara self-energy functions Σ(𝑖ωₙ).

If with_init_dc = true, then the real parts of self-energy functions are initialized by the double counting terms within the fully localized limited scheme. If with_init_dc = false, then the self-energy functions are set to be complex zero.

See also: sigma_dcount.

ZenCore.sigma_dcount — Function

sigma_dcount(it::IterInfo, ai::Array{Impurity,1}, reset_dc::Bool = false)

Calculate double counting terms for local self-energy functions and write them to sigma.dc, which is an essential input for the dynamical mean-field theory engine.

If reset_dc = true, it will reset the double counting terms to zero. This is particularly useful for the first DFT + DMFT iteration. However, if reset_dc = false, it will retain the double counting terms.

The field it.dc will be updated in this function as well.

See also: sigma_reset.

ZenCore.sigma_split — Function

sigma_split(ai::Array{Impurity,1})

Split the hybridization functions (and local impurity levels) and then distribute them into the impurity.i folder.

See also: sigma_gather.

ZenCore.sigma_gather — Function

sigma_gather(it::IterInfo, ai::Array{Impurity,1})

Gather the self-energy functions Σ (or similar local functions) from the all the impurity.i folders and then combine them into a single sigma.bare file.

See also: sigma_split.

ZenCore.cal_dc_fll — Function

cal_dc_fll(U::F64, J::F64, N::F64)

Evaluate the double counting term by the fully localized limit scheme. This function is for the spin-unpolarized case.

See also: cal_dc_amf, cal_dc_exact.

cal_dc_fll(U::F64, J::F64, Nup::F64, Ndn::F64)

Evaluate the double counting term by the fully localized limit scheme. This function is for the spin-polarized case.

See also: cal_dc_amf, cal_dc_exact.

ZenCore.cal_dc_amf — Function

cal_dc_amf(U::F64, J::F64, N::F64, M::I64)

Evaluate the double counting term by the around mean-field scheme. This function is for the spin-unpolarized case.

See also: cal_dc_fll, cal_dc_exact.

cal_dc_amf(U::F64, J::F64, Nup::F64, Ndn::F64, M::I64)

Evaluate the double counting term by the around mean-field scheme. This function is for the spin-polarized case.

See also: cal_dc_fll, cal_dc_exact.

ZenCore.cal_dc_held — Function

cal_dc_held(U::F64, J::F64, N::F64, M::I64)

Evaluate the double counting term by the K. Held scheme.

See also: cal_dc_fll, cal_dc_amf, cal_dc_exact.

ZenCore.cal_dc_exact — Function

cal_dc_exact(U::F64, J::F64, N::F64)

Evaluate the double counting term by the exact scheme.

See also: cal_dc_fll, cal_dc_amf.

ZenCore.read_sigma — Function

read_sigma(ai::Array{Impurity,1}, fsig::String = "dmft1/sigma.bare")

Read the self-energy functions from the dmft1/sigma.bare file. The working directory of this function must be the root folder.

This function is usually called by mixer_sigma() function.

See also: read_sigdc.

ZenCore.read_sigdc — Function

read_sigdc(ai::Array{Impurity,1}, fsig::String = "dmft1/sigma.dc")

Read the double counting terms from the dmft1/sigma.dc file. The working directory of this function must be the root folder.

See also: read_sigma.

ZenCore.write_sigma — Function

write_sigma(fmesh::Array{F64,1}, SA::Array{Array{C64,4},1}, ai::Array{Impurity,1})

Write the self-energy functions and the corresponding frequency mesh into the dmft1/sigma.bare file, which is key input for the dynamical mean- field theory engine. The working directory of this function must be the root folder.

See also: write_sigdc.

ZenCore.write_sigdc — Function

write_sigdc(DCA::Array{Array{F64,3},1}, ai::Array{Impurity,1})

Write the double counting terms into the dmft1/sigma.dc file, which is the key input for the dynamical mean-field theory engine. The working directory of this function must be the root folder.

See also: write_sigma.