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Quantum impurity solvers

Wrapper for various quantum impurity solvers. Now only the CT-HYB₁, CT-HYB₂, HIA, and NORG quantum impurity solvers are supported.

Source: solver.jl

Contents

Index

Functions

ZenCore.s_qmc1_init — Function
s_qmc1_init(it::IterInfo, imp::Impurity)

Check runtime environment of the CT-HYB₁ quantum impurity solver. Prepare the necessary input files.

This quantum impurity solver is from the iQIST software package.

See also: s_qmc1_exec, s_qmc1_save.

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ZenCore.s_qmc1_save — Function
s_qmc1_save(it::IterInfo, imp::Impurity)

Backup output files of the CT-HYB₁ quantum impurity solver.

This quantum impurity solver is from the iQIST software package.

See also: s_qmc1_init, s_qmc1_exec.

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s_qmc1_save(it::IterInfo, imp₁::Impurity, imp₂::Impurity)

Backup output files of the CT-HYB₁ quantum impurity solver. We just copy selected output files from impurity.1 to impurity.2. Be careful, now we already in directory impurity.2.

This quantum impurity solver is from the iQIST software package.

See also: s_qmc1_init, s_qmc1_exec.

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ZenCore.s_qmc2_init — Function
s_qmc2_init(it::IterInfo)

Check runtime environment of the CT-HYB₂ quantum impurity solver. Prepare the necessary input files.

This quantum impurity solver is from the iQIST software package.

See also: s_qmc2_exec, s_qmc2_save.

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ZenCore.s_qmc2_save — Function
s_qmc2_save(it::IterInfo)

Backup output files of the CT-HYB₂ quantum impurity solver.

This quantum impurity solver is from the iQIST software package.

See also: s_qmc2_init, s_qmc2_exec.

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s_qmc2_save(it::IterInfo, imp₁::Impurity, imp₂::Impurity)

Backup output files of the CT-HYB₂ quantum impurity solver. We just copy selected output files from impurity.1 to impurity.2. Be careful, now we already in directory impurity.2.

This quantum impurity solver is from the iQIST software package.

See also: s_qmc2_init, s_qmc2_exec.

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ZenCore.s_hub1_save — Function
s_hub1_save(it::IterInfo)

Backup output files of the HIA quantum impurity solver.

See also: s_hub1_init, s_hub1_exec.

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s_hub1_save(it::IterInfo, imp₁::Impurity, imp₂::Impurity)

Backup output files of the HIA quantum impurity solver. We just copy selected output files from impurity.1 to impurity.2. Be careful, now we already in directory impurity.2.

See also: s_hub1_init, s_hub1_exec.

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ZenCore.s_norg_save — Function
s_norg_save(it::IterInfo)

Backup output files of the NORG quantum impurity solver.

See also: s_norg_init, s_norg_exec.

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s_norg_save(it::IterInfo, imp₁::Impurity, imp₂::Impurity)

Backup output files of the NORG quantum impurity solver. We just copy selected output files from impurity.1 to impurity.2. Be careful, now we already in directory impurity.2.

See also: s_norg_init, s_norg_exec.

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ZenCore.ctqmc_setup — Function
ctqmc_setup(imp::Impurity)

Generate default configuration file (solver.ctqmc.in) for the CT-QMC quantum impurity solvers automatically (according to the information encoded in the Impurity struct).

See also: Impurity, ctqmc_atomx.

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ZenCore.ctqmc_delta — Function
ctqmc_delta(fmesh::Array{F64,1}, Delta::Array{C64,4})

Write the hybridization functions to the solver.hyb.in file, which is suitable for the CT-QMC quantum impurity solver.

See also: ctqmc_eimpx.

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ZenCore.ctqmc_eimpx — Function
ctqmc_eimpx(Eimpx::Array{C64,3})

Write the local impurity levels to the solver.eimp.in file, which is suitable for the CT-QMC quantum impurity solver.

See also: ctqmc_delta.

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ZenCore.ctqmc_sigma — Function
ctqmc_sigma(imp::Impurity)

Parse the solver.sgm.dat file to extract the bare self-energy functions.

In the sigma_gather() function, these data will be combined to generate the sigma.bare file, which is essential for the DMFT engine.

See also: Impurity, GetSigma.

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ZenCore.ctqmc_nimpx — Function
ctqmc_nimpx(imp::Impurity)

Parse the solver.nmat.dat file to extract the impurity occupancy. Then the field occup in Impurity struct will be updated.

In this function, only the total impurity occupancy of the current site is return. However, sometimes we need to known the spin-up and spin-down components. Later, we will expand the Impurity struct and this function to fulfill this requirement.

See also: Impurity, GetNimpx.

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ZenCore.GetSigma — Function
GetSigma(imp::Impurity)

Extract self-energy functions from the output files of various quantum impurity solvers. The data will be combined in the sigma_gather() function. Then they will be fed back to the DMFT engine. The working directory of this function must be the root folder.

See also: Impurity, ctqmc_sigma.

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ZenCore.GetNimpx — Function
GetNimpx(imp::Impurity)

Extract impurity occupancy from the output files of various quantum impurity solvers. Then the field occup in the Impurity struct will be updated, which will then be used to evaluate the double counting term for self-energy functions. The working directory of this function must be the root folder.

The argument imp may be modified in this function.

See also: Impurity, ctqmc_nimpx.

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ZenCore.GetEnergy — Function
GetEnergy(imp::Impurity)

Extract interaction energy (i.e potential energy) from the output files of various quantum impurity solvers. The input Impurity struct won't be modified. The working directory of this function must be the root folder.

See also: Impurity, ctqmc_energy.

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ZenCore.GetSymmetry — Function
GetSymmetry(Eimpx::Array{C64,3})

Analyze the symmetry according to the diagonal elements of the matrix of the local impurity levels.

See also: ctqmc_eimpx.

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ZenCore.GetImpurity — Function
GetImpurity()

Return an array of Impurity struct, which encapsulates useful information about the quantum impurity problems.

See also: Impurity.

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