Quantum Impurity Solvers

solver_call(::NULLSolver, it::IterInfo, imp::Impurity)
solver_call(::CTHYB₁Solver, it::IterInfo, imp::Impurity)
solver_call(::CTHYB₂Solver, it::IterInfo, imp::Impurity)
solver_call(::HIASolver, it::IterInfo, imp::Impurity)
solver_call(::NORGSolver, it::IterInfo, imp::Impurity)
solver_call(::ATOMSolver, it::IterInfo, imp::Impurity)

Try to solve the quantum impurity problems by using various quantum impurity solvers. It acts as a dispatcher. Now it supports CTHYB₁ (ct_hyb1), CTHYB₂ (ct_hyb2), HIA (hia), NORG (norg), and ATOM (atomic) solvers.

See also: _solver_.

solver_copy(::NULLSolver, it::IterInfo, imp₁::Impurity, imp₂::Impurity)
solver_copy(::CTHYB₁Solver, it::IterInfo, imp₁::Impurity, imp₂::Impurity)
solver_copy(::CTHYB₂Solver, it::IterInfo, imp₁::Impurity, imp₂::Impurity)
solver_copy(::HIASolver, it::IterInfo, imp₁::Impurity, imp₂::Impurity)
solver_copy(::NORGSolver, it::IterInfo, imp₁::Impurity, imp₂::Impurity)
solver_copy(::ATOMSolver, it::IterInfo, imp₁::Impurity, imp₂::Impurity)

Try to solve a quantum impurity problem by copying solution from another equivalent quantum impurity problem. It acts as a dispatcher.

See also: _solver_.

solver_sigma(::NULLSolver, imp::Impurity)
solver_sigma(::CTHYB₁Solver, imp::Impurity)
solver_sigma(::CTHYB₂Solver, imp::Impurity)
solver_sigma(::HIASolver, imp::Impurity)
solver_sigma(::NORGSolver, imp::Impurity)
solver_sigma(::ATOMSolver, imp::Impurity)

Try to extract self-energy function from the output data of quantum impurity solver. It acts as a dispatcher.

See also: _solver_.

solver_nimpx(::NULLSolver, imp::Impurity)
solver_nimpx(::CTHYB₁Solver, imp::Impurity)
solver_nimpx(::CTHYB₂Solver, imp::Impurity)
solver_nimpx(::HIASolver, imp::Impurity)
solver_nimpx(::NORGSolver, imp::Impurity)
solver_nimpx(::ATOMSolver, imp::Impurity)

Try to extract impurity occupancy from the output data of quantum impurity solver. It acts as a dispatcher.

See also: _solver_.

solver_edmft(::NULLSolver)
solver_edmft(::CTHYB₁Solver)
solver_edmft(::CTHYB₂Solver)
solver_edmft(::HIASolver)
solver_edmft(::NORGSolver)
solver_edmft(::ATOMSolver)

Try to extract interaction energy from the output data of quantum impurity solver. It acts as a dispatcher.

See also: _solver_.

s_qmc1_init(it::IterInfo, imp::Impurity)

Check runtime environment of the CTHYB₁ 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.

s_qmc1_exec(it::IterInfo)

Launch the CTHYB₁ quantum impurity solver.

This quantum impurity solver is from the iQIST software package.

See also: s_qmc1_init, s_qmc1_save.

s_qmc1_save(it::IterInfo, imp::Impurity)

Backup output files of the CTHYB₁ quantum impurity solver.

This quantum impurity solver is from the iQIST software package.

See also: s_qmc1_init, s_qmc1_exec.

s_qmc1_copy(it::IterInfo, imp₁::Impurity, imp₂::Impurity)

Duplicate output files of the CTHYB₁ quantum impurity solver. We just copy selected output files from impurity.1 to impurity.2. Be careful, now we are already in directory impurity.2.

This quantum impurity solver is from the iQIST software package.

See also: s_qmc1_init, s_qmc1_exec.

s_qmc2_init(it::IterInfo)

Check runtime environment of the CTHYB₂ 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.

s_qmc2_exec(it::IterInfo)

Launch the CTHYB₂ quantum impurity solver.

This quantum impurity solver is from the iQIST software package.

See also: s_qmc2_init, s_qmc2_save.

s_qmc2_save(it::IterInfo)

Backup output files of the CTHYB₂ quantum impurity solver.

This quantum impurity solver is from the iQIST software package.

See also: s_qmc2_init, s_qmc2_exec.

s_qmc2_copy(it::IterInfo, imp₁::Impurity, imp₂::Impurity)

Duplicate output files of the CTHYB₂ quantum impurity solver. We just copy selected output files from impurity.1 to impurity.2. Be careful, now we are already in directory impurity.2.

This quantum impurity solver is from the iQIST software package.

See also: s_qmc2_init, s_qmc2_exec.

s_hub1_init(it::IterInfo)

Check runtime environment of the HIA quantum impurity solver. Prepare the necessary input files.

See also: s_hub1_exec, s_hub1_save.

s_hub1_exec(it::IterInfo)

Launch the HIA quantum impurity solver.

See also: s_hub1_init, s_hub1_save.

s_hub1_save(it::IterInfo)

Backup output files of the HIA quantum impurity solver.

See also: s_hub1_init, s_hub1_exec.

s_hub1_copy(it::IterInfo, imp₁::Impurity, imp₂::Impurity)

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

See also: s_hub1_init, s_hub1_exec.

s_norg_init(it::IterInfo, imp::Impurity)

Check runtime environment of the NORG quantum impurity solver. Prepare the necessary input files.

This quantum impurity solver is from the RUC Team.

See also: s_norg_exec, s_norg_save.

s_norg_exec(it::IterInfo)

Launch the NORG quantum impurity solver.

This quantum impurity solver is from the RUC Team.

See also: s_norg_init, s_norg_save.

s_norg_save(it::IterInfo, imp::Impurity)

Backup output files of the NORG quantum impurity solver.

This quantum impurity solver is from the RUC Team.

See also: s_norg_init, s_norg_exec.

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

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

This quantum impurity solver is from the RUC Team.

See also: s_norg_init, s_norg_exec.

ctqmc_setup(imp::Impurity)

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

See also: Impurity, ctqmc_atomx.

ctqmc_atomx(imp::Impurity)

Generate configuration file for the atomic problem solver.

See also: Impurity, ctqmc_setup.

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 CTHYB quantum impurity solver.

See also: ctqmc_eimpx.

ctqmc_eimpx(Eimpx::Array{C64,3})

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

See also: ctqmc_delta.

ctqmc_sigma(imp::Impurity)

Parse the solver.sgm.dat file, which is generated by the CTHYB quantum impurity solver, 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: GetSigma, solver_sigma.

ctqmc_nimpx(imp::Impurity)

Parse the solver.nmat.dat file, which is generated by the CTHYB quantum impurity solver, to extract the impurity occupancy. Then the fields nup, ndown, and occup in Impurity struct will be updated.

See also: GetNimpx, solver_nimpx.

ctqmc_edmft()

Parse the solver.paux.dat file, which is generated by the CTHYB quantum impurity solver, to extract the interaction energy.

See also: GetEdmft, solver_edmft.

norg_setup(imp::Impurity)

Generate default configuration file (solver.norg.in) for the NORG quantum impurity solvers automatically (according to the information encoded in the Impurity struct).

See also: Impurity, ctqmc_atomx.

norg_delta(fmesh::Array{F64,1}, Delta::Array{C64,4})

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

See also: norg_eimpx.

norg_eimpx(Eimpx::Array{C64,3})

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

See also: norg_delta.

norg_sigma(imp::Impurity)

Parse the seimp.txt file, which is generated by the NORG quantum impurity solver, 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: GetSigma, solver_sigma.

norg_nimpx(imp::Impurity)

Parse the nmat.txt file, which is generated by the NORG quantum impurity solver, to extract the impurity occupancy. Then the fields nup, ndown, and occup in Impurity struct will be updated.

See also: GetNimpx, solver_nimpx.

norg_edmft()

Parse the solver.out file, which is generated by the NORG quantum impurity solver, to extract the interaction energy.

See also: GetEdmft, solver_edmft.

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, solver_sigma.

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, solver_nimpx.

GetEdmft(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, solver_edmft.

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.

GetImpurity()

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

See also: Impurity.

CatImpurity(imp::Impurity)

Display the Impurity struct that need to be solved.

See also: Impurity.

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

Update the quantum impurity problems encapsulated in ai according to the configuration parameters.

See also: Impurity.