Types

PCASE

Dictionary for configuration parameters: case summary.

See also: PDFT, PDMFT, PIMP, PSOLVER.

PDFT

Dictionary for configuration parameters: density functional theory calculations.

See also: PCASE, PDMFT, PIMP, PSOLVER.

PDMFT

Dictionary for configuration parameters: dynamical mean-field theory calculations.

See also: PCASE, PDFT, PIMP, PSOLVER.

PIMP

Dictionary for configuration parameters: quantum impurity problems.

See also: PCASE, PDFT, PDMFT, PSOLVER.

PSOLVER

Dictionary for configuration parameters: quantum impurity solvers.

See also: PCASE, PDFT, PDMFT, PIMP.

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 iterations between dmft1 and quantum impurity solver.
• I₂ -> Number of iterations between dmft2 and DFT engine.
• I₃ -> Number of DFT + DMFT iterations.
• I₄ -> Counter for all internal iteration.
• M₁ -> Maximum allowed number of iterations (between dmft1 and solver).
• M₂ -> Maximum allowed number of iterations (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. Mapping between quantum impurity problems and groups of projectors (or band windows).

Members

• i_grp -> Mapping from quntum impurity problems to groups of projectors.
• i_wnd -> Mapping from quantum impurity problems to DFT band windows.
• g_imp -> Mapping from groups of projectors to quantum impurity problems.
• w_imp -> Mapping from DFT band windows to quantum impurity problems.

See also: Impurity, PrGroup, PrWindow.

Impurity

Mutable struct. Essential information of quantum impurity problem.

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. Essential information of a given 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. Essential information of group of projectors.

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. Define the band window for a given group of projectors.

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 band structure. 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, ...)

Outer constructor for Impurity struct.

PrTrait(site::I64, sort::String, 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.

==(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 it by overriding the Base.getproperty() function.

See also: Energy.