Types

Customized types. It is used to define the following dicts.

Customized types. It is used to define the following dicts.

PCASE

Dictionary for configuration parameters: case summary.

See also: PDFT, PDMFT, PIMP, PSOLVER.

PDFT

Dictionary for configuration parameters: density functional theory calculations. Its entries can not be updated once they are initialized.

See also: PCASE, PDMFT, PIMP, PSOLVER.

PDMFT

Dictionary for configuration parameters: dynamical mean-field theory calculations. Be careful, its entries (such as dcount, mixer, mc, cc, ec, sc, and lfermi) can be updated during the iteration.

See also: PCASE, PDFT, PIMP, PSOLVER.

PIMP

Dictionary for configuration parameters: quantum impurity problems. Be careful, its entries (such as ising, occup, upara, jpara, and lpara) can be updated during the iteration.

See also: PCASE, PDFT, PDMFT, PSOLVER.

PSOLVER

Dictionary for configuration parameters: quantum impurity solvers. Be careful, its entry (only params) can be updated during the iteration.

See also: PCASE, PDFT, PDMFT, PIMP.

AbstractEngine

An abstract type representing the DFT engine. It is used to build the internal type system.

NULLEngine

It represents a null DFT engine. It is the default engine and will be replaced by the realistic engine.

See also: _engine_.

VASPEngine

It represents a vasp engine, which is used to perform DFT calculations.

See also: QEEngine.

QEEngine

It represents a quantum espresso (actually the PWSCF code) engine, which is used to perform DFT calculations.

See also: VASPEngine.

WANNIEREngine

It represents a wannier90 engine, which is used to generate the maximally localized wannier functions.

Set up the default density functional theory calculation engine.

Get name of density functional theory calculation engine.

AbstractSolver

An abstract type representing the quantum impurity solver. It is used to build the internal type system.

NULLSolver

It represents a null quantum impurity solver. It is the default solver and will be replaced by the realistic solver.

See also: _solver_.

CTHYB₁Solver

It represents a quantum impurity solver based on the CTHYB₁ algorithm.

See also: CTHYB₂Solver.

CTHYB₂Solver

It represents a quantum impurity solver based on the CTHYB₂ algorithm.

See also: CTHYB₁Solver.

HIASolver

It represents a quantum impurity solver based on the HIA algorithm.

NORGSolver

It represents a quantum impurity solver based on the NORG algorithm.

ATOMSolver

It represents a solver for atomic eigenvalue problems.

Set up the default quantum impurity solver.

Get name of quantum impurity solver.

AbstractAdaptor

An abstract type representing the DFT-DMFT adaptor. It is used to build the internal type system.

NULLAdaptor

It represents a null DFT-DMFT adaptor. It is the default adaptor and will be replaced by the realistic adaptor.

See also: _adaptor_.

PLOAdaptor

It represents a DFT-DMFT adaptor based on the projected local orbitals.

See also: WANNIERAdaptor.

PLOAdaptor

It represents a DFT-DMFT adaptor based on the maximally localized wannier functions.

See also: PLOAdaptor.

Set up the default DFT-DMFT adaptor.

Get name of DFT-DMFT adaptor.

AbstractMode

An abstract type representing various operations on the self-energy functions. It is used to build the internal type system.

NULLMode

It represents a null operation. It is the default operation and will be replaced by the realistic operation.

See also: _mode_.

RESETMode

It represents a reset operation for resetting the self-energy functions.

DCOUNTMode

It represents a dcount operation for creating the double counting terms.

SPLITMode

It represents a split operation for splitting the hybridization functions.

GATHERMode

It represents a gather operation for gathering the self-energy functions.

Set up the default operation.

Get name of operation.

AbstractMixer

An abstract type representing various mixers for self-energy functions Σ, hybridization function Δ, effective impurity level ϵ, and density matrix Γ. It is used to build the internal type system.

NULLMixer

It represents a null mixer. It is the default mixer and will be replaced by the realistic mixer.

See also: _mixer_.

ΣMixer

It represents a mixer for self-energy function Σ.

ΔMixer

It represents a mixer for hybridization function Δ.

EMixer

It represents a mixer for effective impurity level ϵ.

ΓMixer

It represents a mixer for density matrix Γ.

Set up the default mixer.

Get name of mixer.

Logger

Mutable struct. Store the IOStreams for case.log and case.cycle files.

Members

• log -> IOStream for case.log file.
• cycle -> IOStream for case.cycle file.

See also: IterInfo.

Energy

Mutable struct. Store decomposition of the total DFT + DMFT energy.

Members

• dft -> DFT band energy.
• dmft -> DMFT interaction energy Tr(ΣG).
• corr -> DMFT Correction to the DFT band energy.
• dc -> Energy contributed by the double counting term.

See also: IterInfo.

IterInfo

Mutable struct. Record the DFT + DMFT iteration information.

Members

• I₁ -> Number of cycles between dmft1 and quantum impurity solver.
• I₂ -> Number of cycles between dmft2 and DFT engine.
• I₃ -> Number of DFT + DMFT iterations.
• I₄ -> Counter for all the internal cycles.
• M₁ -> Maximum allowed number of cycles (between dmft1 and solver).
• M₂ -> Maximum allowed number of cycles (between dmft2 and DFT).
• M₃ -> Maximum allowed number of DFT + DMFT iterations.
• sc -> Self-consistent mode.
• μ₀ -> Fermi level obtained by DFT engine.
• μ₁ -> Fermi level obtained by DMFT engine (dmft1).
• μ₂ -> Fermi level obtained by DMFT engine (dmft2).
• dc -> Double counting terms.
• n₁ -> Number of lattice occupancy obtained by DMFT engine (dmft1).
• n₂ -> Number of lattice occupancy obtained by DMFT engine (dmft2).
• nf -> Number of impurity occupancy obtained by quantum impurity solver.
• et -> Total DFT + DMFT energy (for current iteration).
• ep -> Total DFT + DMFT energy (for previous iteration).
• cc -> Convergence flag for charge density.
• ce -> Convergence flag for total energy.
• cs -> Convergence flag for self-energy functions.

See also: Logger.

Lattice

Mutable struct. Contain the crystallography information. This struct is designed for the POSCAR file used by the vasp code.

Members

• _case -> The name of system.
• scale -> Universal scaling factor (lattice constant), which is used to scale all lattice vectors and all atomic coordinates.
• lvect -> Three lattice vectors defining the unit cell of the system. Its shape must be (3, 3).
• nsort -> Number of sorts of atoms.
• natom -> Number of atoms.
• sorts -> Sorts of atoms. Its shape must be (nsort, 2).
• atoms -> Lists of atoms. Its shape must be (natom).
• coord -> Atomic positions are provided in cartesian coordinates or in direct coordinates (respectively fractional coordinates). Its shape must be (natom, 3).

See also: vaspio_lattice.

Mapping

Mutable struct. It denotes a mapping between quantum impurity problems and groups of projectors (or windows of Kohn-Sham states).

Members

• i_grp -> Mapping from quntum impurity problems to groups of projectors.
• i_wnd -> Mapping from quantum impurity problems to windows of Kohn-Sham states.
• g_imp -> Mapping from groups of projectors to quantum impurity problems.
• w_imp -> Mapping from windows of Kohn-Sham states to quantum impurity problems.

See also: Impurity, PrGroup, PrWindow.

Impurity

Mutable struct. It includes key information of quantum impurity problems.

Members

• index -> Index of the quantum impurity problem.
• atoms -> Chemical symbol of impurity atom.
• sites -> Index of impurity atom.
• equiv -> Equivalence of quantum impurity problem.
• shell -> Angular momentum of correlated orbitals.
• ising -> Interaction type of correlated orbitals.
• occup -> Impurity occupancy 𝑛.
• nup -> Impurity occupancy 𝑛↑ (spin up).
• ndown -> Impurity occupancy 𝑛↓ (spin down).
• upara -> Coulomb interaction parameter.
• jpara -> Hund's coupling parameter.
• lpara -> Spin-orbit coupling parameter.
• beta -> Inverse temperature.
• nband -> Number of correlated orbitals (spin is not included).

See also: Mapping, PrGroup, PrWindow.

PrTrait

Mutable struct. It defines a local orbital projection (a projector).

Members

• site -> Site in which the projector is defined.
• l -> Quantum number 𝑙.
• m -> Quantum number 𝑚.
• desc -> Projector's specification.

See also: PrGroup, PrWindow.

PrGroup

Mutable struct. It defines a group of projectors. There are quite a lot of local projectors. We always gather, reorganize, and split them into various groups according to their labels (such as site and 𝑙). Each group is connected with a quantum impurity problem.

Members

• site -> Site in which the projectors are defined. In principle, the projectors included in the same group should be defined at the same site (or equivalently atom).
• l -> Quantum number 𝑙. In principle, the projectors included in the same group should have the same quantum number 𝑙 (but with different 𝑚).
• corr -> Test if the projectors in this group are correlated.
• shell -> Type of correlated orbitals. It is infered from quantum number 𝑙.
• Pr -> Array. It contains the indices of projectors.
• Tr -> Array. It contains the transformation matrix. This parameter could be useful to select certain subset of orbitals or perform a simple global rotation.

See also: PrTrait, PrWindow, Mapping, Impurity.

PrWindow

Mutable struct. It defines a window for the Kohn-Sham states (DFT bands). Each window is connected with a quantum impurity problem.

Members

• bmin -> Minimum band index.
• bmax -> Maximum band index.
• nbnd -> Maximum number of bands in the current window (≡ bmax - bmin + 1).
• kwin -> Momentum-dependent and spin-dependent band window.
• bwin -> Tuple. It is the band window or energy window, which is used to filter the Kohn-Sham states (i.e DFT bands). The mesh for calculating density of states is also deduced from bwin.

See also: PrTrait, PrGroup, Mapping, Impurity.

Logger(case::String = "case")

Outer constructor for Logger struct.

Energy()

Outer constructor for Energy struct.

IterInfo()

Outer constructor for IterInfo struct.

Lattice(_case::String, scale::F64, nsort::I64, natom::I64)

Outer constructor for Lattice struct.

Mapping(nsite::I64, ngrp::I64, nwnd::I64)

Outer constructor for Mapping struct.

Impurity(index::I64, atoms::String, sites::I64,
         equiv::I64, shell::String, ising::String,
         occup::F64, upara::F64, jpara::F64, lpara::F64,
         beta::F64)

Outer constructor for Impurity struct.

PrTrait(site::I64, desc::String)

Outer constructor for PrTrait struct.

PrGroup(site::I64, l::I64)

Outer constructor for PrGroup struct.

PrWindow(kwin::Array{I64,3}, bwin::Tuple{R64,R64})

Outer constructor for PrWindow struct.

==(PT₁::PrTrait, PT₂::PrTrait)

Compare two PrTrait objects.

See also: PrTrait.

==(PG₁::PrGroup, PG₂::PrGroup)

Compare two PrGroup objects.

See also: PrGroup.

==(PW₁::PrWindow, PW₂::PrWindow)

Compare two PrWindow objects.

See also: PrWindow.

Base.show(io::IO, it::IterInfo)

Base.show() function for Logger struct.

See also: Logger.

Base.show(io::IO, ene::Energy)

Base.show() function for Energy struct. Note that total is not a real field of the Energy struct.

See also: Energy.

Base.show(io::IO, it::IterInfo)

Base.show() function for IterInfo struct.

See also: IterInfo.

Base.show(io::IO, latt::Lattice)

Base.show() function for Lattice struct.

See also: Lattice.

Base.show(io::IO, map::Mapping)

Base.show() function for Mapping struct.

See also: Mapping.

Base.show(io::IO, imp::Impurity)

Base.show() function for Impurity struct.

See also: Impurity.

Base.show(io::IO, PT::PrTrait)

Base.show() function for PrTrait struct.

See also: PrTrait.

Base.show(io::IO, PG::PrGroup)

Base.show() function for PrGroup struct.

See also: PrGroup.

Base.show(io::IO, PW::PrWindow)

Base.show() function for PrWindow struct.

See also: PrWindow.

Base.getproperty(et::Energy, sym::Symbol)

Implement the calculation of total DFT + DMFT energy. The Energy struct does not really contains the total field. This function will implement et.total by overriding the Base.getproperty() function.

See also: Energy.