Base

ready(mkdir::Bool = true)

Examine whether all the conditions (including input files and working directories) for DFT + DMFT calculations are ready.

See also: go.

go()

Dispatcher for DFT + DMFT calculations. Note that it can not call the try_dft()-try_mixer() series functions. These functions are designed only for testing purpose.

See also: ready.

final()

Finalize the DFT + DMFT calculations.

See also: go.

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

Update the configuration parameters dynamically during the DFT + DMFT iterations.

See also: renew, FixImpurity.

cycle1()

Perform one-shot DFT + DMFT calculations. In other words, the charge density won't be fed back to the DFT engine. The self-consistency is only achieved at the DMFT level.

See also: cycle2, go.

cycle2()

Perform fully self-consistent DFT + DMFT calculations. The self-consistency is achieved at both DFT and DMFT levels. So far this function only supports the vasp + plo mode.

See also: cycle1, go.

try_dft()

Perform DFT calculations only. If there are something wrong, then you have chance to adjust the DFT input files manually (for example, you can modify vaspc_incar() in vasp.jl by yourself).

See also: cycle1, cycle2.

try_dmft(task::I64)

Perform DMFT calculations only. The users can execute it in the REPL mode to see whether the DMFT engine works properly. If task = 1, it means to generate a new hybridization function for quantum impurity solver. On the other hand, it task = 2, it means to generate a DMFT correction for the density matrix, which will be used by the DFT engine.

See also: cycle1, cycle2.

try_solver()

Perform calculations using quantum impurity solvers only. The users can execute it in the REPL mode to see whether the quantum impurity solvers work properly.

See also: cycle1, cycle2.

try_adaptor()

Perform calculations using Kohn-Sham adaptor only. The users can execute it in the REPL mode to see whether the Kohn-Sham adaptor works properly.

See also: cycle1, cycle2.

try_sigma(task::String = "reset")

Perform calculations using self-energy engine only. The users can execute it in the REPL mode to see whether the self-energy engine works properly. The argument task can be reset, dcount, gather, and split.

See also: cycle1, cycle2.

try_mixer(task::String = "Σ")

Perform calculations using mixer engine only. The users can execute it in the REPL mode to see whether the mixer engine works properly. The argument task can be Σ, Δ, E, and Γ.

In order to run this function correctly, users should try to modify the predefined parameters in step C01.

See also: cycle1, cycle2.

monitor(force_exit::Bool = false)

Determine whether we need to terminate the Zen code.

See also: query_stop.

suspend(second::I64 = 1)

Suspend the current process to wait the DFT engine. This function is useful for charge fully self-consistent DFT + DMFT calculations.

Now this function only supports the vasp code. We have to improve it to support more DFT engines.

See also: dft_core.

suicide(it::IterInfo)

Kill the DFT engine abnormally. Now it supports the vasp code only.

See also: dft_core.

dft_core(it::IterInfo, lr::Logger, sc::Bool = false)

Simple driver for DFT engine. It performs three tasks: (1) Examine the runtime environment for the DFT engine. (2) Launch the DFT engine. (3) Backup the output files by DFT engine for next iterations.

If sc = true, this function will read in the correction for density matrix, and then feed it back to the DFT engine to continue the DFT + DMFT calculations.

Now only the vasp and quantum espresso codes are supported. If you want to support more DFT engines, this function must be adapted.

See also: adaptor_core, dmft_core, solver_core.

dmft_core(it::IterInfo, lr::Logger, task::I64)

Simple driver for DMFT engine. It performs three tasks: (1) Examine the runtime environment for the DMFT engine. (2) Launch the DMFT engine. (3) Backup the output files by DMFT engine for next iterations.

The argument task is used to specify running mode of the DMFT code. Its value can be 1 or 2.

See also: adaptor_core, dft_core, solver_core.

solver_core(it::IterInfo,
            lr::Logger,
            ai::Array{Impurity,1},
            force::Bool = false)

Simple driver for quantum impurity solvers. It performs three tasks: (1) Examine the runtime environment for quantum impurity solver. (2) Launch the quantum impurity solver. (3) Backup output files by quantum impurity solver for next iterations.

If force = true, then we will try to solve all of the quantum impurity problems explicitly, irrespective of their equivalences.

Now only the ct_hyb1, ct_hyb2, hub1, and norg quantum impurity solvers are supported. If you want to support the other quantum impurity solvers, this function must be adapted.

See also: adaptor_core, dft_core, dmft_core.

adaptor_core(it::IterInfo, lr::Logger, ai::Array{Impurity,1})

Simple driver for the adaptor. It performs three tasks: (1) Initialize the adaptor, to check whether the essential files exist. (2) Parse the Kohn-Sham data output by the DFT engine, try to preprocess them, and then transform them into IR format. (3) Backup the files by adaptor.

For the first task, both the vasp and qe adaptors are supported. While for the second task, both the plo and wannier adaptors are supported. If you want to support more adaptors, please adapt this function by yourself.

See also: dft_core, dmft_core, solver_core.

sigma_core(it::IterInfo,
           lr::Logger,
           ai::Array{Impurity,1},
           task::String = "reset")

Simple driver for functions for processing the self-energy functions Σ and hybridization functions Δ (and local impurity levels ϵ).

Now it supports four tasks: reset, dcount, split, gather. It won't change the current directory.

See also: mixer_core.

mixer_core(it::IterInfo,
           lr::Logger,
           ai::Array{Impurity,1},
           task::String = "Σ")

Simple driver for the mixer. It will try to mix the self-energy functions Σ (or hybridization functions Δ, local impurity levels ϵ, density matrix Γ) and generate a new one.

Now it supports four tasks: Σ, Δ, E, Γ. It won't change the current directory.

See also: sigma_core.

energy_core(it::IterInfo)

Simple driver for treating the total DFT + DMFT energy. It will print the decomposition of total energy, and try to calculate the energy difference between two successive DFT + DMFT iterations.

See also: Energy, IterInfo.

build_trees()

Prepare the working directories at advance.

See also: clear_trees.

clear_trees()

Remove the working directories finally.

See also: build_trees.

incr_it(it::IterInfo)

Modify the internal counters in IterInfo struct. This function is used in the one-shot DFT + DMFT calculations only.

See also: IterInfo, zero_it.

incr_it(it::IterInfo, c::I64, v::I64)

Modify the internal counters in IterInfo struct. This function is used in the fully charge self-consistent DFT + DMFT calculations only. The argument c denotes the counter it.I, and v is the value.

See also: IterInfo, zero_it.

zero_it(it::IterInfo)

Reset some (not all) counters in the IterInfo struct.

See also: IterInfo, incr_it.

prev_it(it::IterInfo)

Return the iteration information for previous DFT + DMFT step. This function is suitable for one-shot calculation mode.

See also: mixer_core, incr_it.

prev_it(it::IterInfo, c::I64)

Return the iteration information for previous DFT + DMFT step. This function is suitable for fully self-consistent calculation mode. Here the argument c denotes the counter it.I

See also: mixer_core, incr_it.

cntr_it(it::IterInfo)

Return the counters in the IterInfo struct as a format string.

See also: IterInfo

show_it(it::IterInfo, lr::Logger)

Try to record the iteration information in the case.cycle file.

See also: IterInfo, Logger.

show_it(mode::String, iter::I64, max_iter::I64)

Try to record the iteration information in the terminal.

conv_it(it::IterInfo)

Check whether the convergence flags are achieved.

See also: IterInfo.