# API reference

This page provides a plain list of all documented functions, structs, modules and macros in DFTK. Note that this list is neither structured, complete nor particularly clean, so it only provides rough orientation at the moment. The best reference is the code itself.

DFTK.DFTKModule

DFTK –- The density-functional toolkit. Provides functionality for experimenting with plane-wave density-functional theory algorithms.

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DFTK.AtomicNonlocalType

Nonlocal term coming from norm-conserving pseudopotentials in Kleinmann-Bylander form. $\text{Energy} = \sum_a \sum_{ij} \sum_{n} f_n <ψ_n|p_{ai}> D_{ij} <p_{aj}|ψ_n>.$

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DFTK.DielectricMixingType

We use a simplification of the Resta model DOI 10.1103/physrevb.16.2717 and set $χ_0(q) = \frac{C_0 G^2}{4π (1 - C_0 G^2 / k_{TF}^2)}$ where $C_0 = 1 - ε_r$ with $ε_r$ being the macroscopic relative permittivity. We neglect $K_\text{xc}$, such that $J^{-1} ≈ α \frac{k_{TF}^2 - C_0 G^2}{ε_r k_{TF}^2 - C_0 G^2}$

By default it assumes a relative permittivity of 10 (similar to Silicon). εr == 1 is equal to SimpleMixing and εr == Inf to KerkerMixing. The mixing is applied to $ρ$ and $ρ_\text{spin}$ in the same way.

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DFTK.DielectricModelType

A localised dielectric model for $χ_0$:

$$$\sqrt{L(x)} \text{IFFT} \frac{C_0 G^2}{4π (1 - C_0 G^2 / k_{TF}^2)} \text{FFT} \sqrt{L(x)}$$$

where $C_0 = 1 - ε_r$, L(r) is a real-space localisation function and otherwise the same conventions are used as in DielectricMixing.

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DFTK.ElementCohenBergstresserMethod

Element where the interaction with electrons is modelled as in CohenBergstresser1966. Only the homonuclear lattices of the diamond structure are implemented (i.e. Si, Ge, Sn).

key may be an element symbol (like :Si), an atomic number (e.g. 14) or an element name (e.g. "silicon")

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DFTK.ElementCoulombMethod

Element interacting with electrons via a bare Coulomb potential (for all-electron calculations) key may be an element symbol (like :Si), an atomic number (e.g. 14) or an element name (e.g. "silicon")

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DFTK.ElementPspMethod

Element interacting with electrons via a pseudopotential model. key may be an element symbol (like :Si), an atomic number (e.g. 14) or an element name (e.g. "silicon")

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DFTK.EntropyType

Entropy term -TS, where S is the electronic entropy. Turns the energy E into the free energy F=E-TS. This is in particular useful because the free energy, not the energy, is minimized at self-consistency.

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DFTK.EwaldType

Ewald term: electrostatic energy per unit cell of the array of point charges defined by model.atoms in a uniform background of compensating charge yielding net neutrality.

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DFTK.HartreeType

Hartree term: for a decaying potential V the energy would be

1/2 ∫ρ(x)ρ(y)V(x-y) dxdy

with the integral on x in the unit cell and of y in the whole space. For the Coulomb potential with periodic boundary conditions, this is rather

1/2 ∫ρ(x)ρ(y) G(x-y) dx dy

where G is the Green's function of the periodic Laplacian with zero mean (-Δ G = sum{R} 4π δR, integral of G zero on a unit cell).

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DFTK.KerkerMixingType

Kerker mixing: $J^{-1} ≈ \frac{α |G|^2}{k_{TF}^2 + |G|^2}$ where $k_{TF}$ is the Thomas-Fermi wave vector. For spin-polarized calculations by default the spin density is not preconditioned. Unless a non-default value for $ΔDOS$ is specified. This value should roughly be the expected difference in density of states (per unit volume) between spin-up and spin-down.

Notes:

• Abinit calls $1/k_{TF}$ the dielectric screening length (parameter dielng)
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DFTK.KpointType

Discretization information for kpoint-dependent quantities such as orbitals. More generally, a kpoint is a block of the Hamiltonian; eg collinear spin is treated by doubling the number of kpoints.

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DFTK.LdosModelType

Represents the LDOS-based $χ_0$ model

$$$χ_0(r, r') = (-D_\text{loc}(r) δ(r, r') + D_\text{loc}(r) D_\text{loc}(r') / D)$$$

where $D_\text{loc}$ is the local density of states and $D$ the density of states. For details see Herbst, Levitt 2020 arXiv:2009.01665

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DFTK.ModelMethod
Model(lattice; n_electrons, atoms, magnetic_moments, terms, temperature,
smearing, spin_polarization, symmetry)

Creates the physical specification of a model (without any discretization information).

n_electrons is taken from atoms if not specified

spin_polarization is :none by default (paired electrons) unless any of the elements has a non-zero initial magnetic moment. In this case the spin_polarization will be :collinear.

magnetic_moments is only used to determine the symmetry and the spin_polarization; it is not stored inside the datastructure.

smearing is Fermi-Dirac if temperature is non-zero, none otherwise

The symmetries kwarg allows (a) to pass true / false to enable / disable the automatic determination of lattice symmetries or (b) to pass an explicit list of symmetry operations to use for lowering the computational effort. The default behaviour is equal to true, namely that the code checks the specified model in form of the Hamiltonian terms, lattice, atoms and magnetic_moments parameters and from these automatically determines a set of symmetries it can safely use. If you want to pass custom symmetry operations (e.g. a reduced or extended set) use the symmetry_operations function. Notice that this may lead to wrong results if e.g. the external potential breaks some of the passed symmetries. Use false to turn off symmetries completely.

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DFTK.PlaneWaveBasisType

A plane-wave discretized Model. Normalization conventions:

• Things that are expressed in the G basis are normalized so that if $x$ is the vector, then the actual function is $sum_G x_G e_G$ with $e_G(x) = e^{iG x}/sqrt(unit_cell_volume)$. This is so that, eg $norm(ψ) = 1$ gives the correct normalization. This also holds for the density and the potentials.
• Quantities expressed on the real-space grid are in actual values.

G_to_r and r_to_G convert between these representations.

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DFTK.PlaneWaveBasisMethod

Creates a PlaneWaveBasis using the kinetic energy cutoff Ecut and a Monkhorst-Pack kpoint grid. The MP grid can either be specified directly with kgrid providing the number of points in each dimension and kshift the shift (0 or 1/2 in each direction). If not specified a grid is generated using kgrid_size_from_minimal_spacing with a minimal spacing of 2π * 0.022 per Bohr.

If use_symmetry is true (default) the symmetries of the crystal are used to reduce the number of $k$-Points which are treated explicitly. In this case all guess densities and potential functions must agree with the crystal symmetries or the result is undefined.

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DFTK.PlaneWaveBasisMethod

" Convert a basis into one that uses or doesn't use BZ symmetrization Mainly useful for debug purposes (e.g. in cases we don't want to bother with symmetry)

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DFTK.PspHghMethod
PspHgh(Zion::Number, rloc::Number, cloc::Vector, rp::Vector, h::Vector;
identifier="", description="")

Construct a Hartwigsen, Goedecker, Teter, Hutter separable dual-space Gaussian pseudopotential (1998). The required parameters are the ionic charge Zion (total charge - valence electrons), the range for the local Gaussian charge distribution rloc, the coefficients for the local part cloc, the projector radius rp (one per AM channel) and the non-local coupling coefficients between the projectors h (one matrix per AM channel).

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DFTK.RealFourierArrayType

A structure to facilitate manipulations of an array of real-space type T, in both real and fourier space. Create with from_real or from_fourier, and access with A.real and A.fourier.

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DFTK.RealFourierOperatorType

Linear operators that act on tuples (real, fourier) The main entry point is apply!(out, op, in) which performs the operation out += op*in where out and in are named tuples (real, fourier) They also implement mul! and Matrix(op) for exploratory use.

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DFTK.χ0MixingType

Generic mixing function using a model for the susceptibility composed of the sum of the χ0terms. For valid χ0terms See the subtypes of χ0Model. The dielectric model is solved in real space using a GMRES. Either the full kernel (RPA=false) or only the Hartree kernel (RPA=true) are employed. verbose=true lets the GMRES run in verbose mode (useful for debugging).

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DFTK.CROPFunction

CROP-accelerated root-finding iteration for f, starting from x0 and keeping a history of m steps. Optionally warming specifies the number of non-accelerated steps to perform for warming up the history.

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DFTK.G_to_rMethod
G_to_r(basis::PlaneWaveBasis, [kpt::Kpoint, ] f_fourier)

Perform an iFFT to obtain the quantity defined by f_fourier defined on the k-dependent spherical basis set (if kpt is given) or the k-independent cubic (if it is not) on the real-space grid.

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DFTK.HybridMixingMethod

The model for the susceptibility is

\begin{aligned} χ_0(r, r') &= (-D_\text{loc}(r) δ(r, r') + D_\text{loc}(r) D_\text{loc}(r') / D) \\ &+ \sqrt{L(x)} \text{IFFT} \frac{C_0 G^2}{4π (1 - C_0 G^2 / k_{TF}^2)} \text{FFT} \sqrt{L(x)} \end{aligned}

where $C_0 = 1 - ε_r$, $D_\text{loc}$ is the local density of states, $D$ is the density of states and the same convention for parameters are used as in DielectricMixing. Additionally there is the real-space localisation function L(r). For details see Herbst, Levitt 2020 arXiv:2009.01665

Important kwargs passed on to χ0Mixing

• α: Damping parameter
• RPA: Is the random-phase approximation used for the kernel (i.e. only Hartree kernel is used and not XC kernel)
• verbose: Run the GMRES in verbose mode.
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DFTK.ScfDiagtolMethod

Determine the tolerance used for the next diagonalization. This function takes $|ρnext - ρin|$ and multiplies it with ratio_ρdiff to get the next diagtol, ensuring additionally that the returned value is between diagtol_min and diagtol_max and never increases.

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DFTK.ScfPlotTraceFunction

Plot the trace of an SCF, i.e. the absolute error of the total energy at each iteration versus the converged energy in a semilog plot. By default a new plot canvas is generated, but an existing one can be passed and reused along with kwargs for the call to plot!. Requires Plots to be loaded.

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DFTK.add_response_from_band!Method

Adds the term (f'ₙ δεₙ |ψₙ|² + 2Re fₙ ψₙ * δψₙ to δρ_{k} where δψₙ is computed from δV partly using the known, computed states and partly by solving the Sternheimer equation (if sternheimer_contribution=true).

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DFTK.andersonFunction

Anderson-accelerated root-finding iteration for finding a root of f, starting from x0 and keeping a history of m steps. Optionally warming specifies the number of non-accelerated steps to perform for warming up the history.

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DFTK.apply_kernelFunction
apply_kernel(basis::PlaneWaveBasis, dρ, dρspin=nothing; kwargs...)

Computes the potential response to a perturbation (dρ, dρspin) in real space. Returns the array [dV_α, dV_β] for collinear spin-polarized calculations. For non-polarized calculations just the array [dVα] is returned (since dVα = dV_β).

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DFTK.apply_ksymopMethod

Apply a symmetry operation to eigenvectors ψk at a given kpoint to obtain an equivalent point in [-0.5, 0.5)^3 and associated eigenvectors (expressed in the basis of the new kpoint).

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DFTK.apply_χ0Function

Returns the change in density δρ for a given δV. Drop all non-diagonal terms with (f(εn)-f(εm))/(εn-εm) factor less than droptol. If sternheimer_contribution is false, only compute excitations inside the provided orbitals.

Note: This function assumes that all bands contained in ψ and eigenvalues are sufficiently converged. By default the self_consistent_field routine of DFTK returns 3 extra bands, which are not converged by the eigensolver (see n_ep_extra parameter). These should be discarded before using this function.

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DFTK.build_fft_plansMethod

Plan a FFT of type T and size fft_size, spending some time on finding an optimal algorithm. (Inplace, out-of-place) x (forward, backward) FFT plans are returned.

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DFTK.build_projection_vectors_Method

Build projection vectors for a atoms array generated by term_nonlocal

Hat = sumij Cij |pi> <pj| Hper = sumR sumij Cij |pi(x-R)> <pj(x-R)| = sumR sum_ij Cij |pi(x-R)> <pj(x-R)|

<ekG'|Hper|ekG> = ... = 1/Ω sumij Cij pihat(k+G') pjhat(k+G)^*

where pihat(q) = ∫_R^3 pi(r) e^{-iqr} dr

We store 1/√Ω pihat(k+G) in proj_vectors.

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DFTK.bzmesh_ir_wedgeMethod
 bzmesh_ir_wedge(kgrid_size, symmetries; kshift=[0, 0, 0])

Construct the irreducible wedge of a uniform Brillouin zone mesh for sampling $k$-Points. The function returns a tuple (kcoords, ksymops), where kcoords are the list of irreducible $k$-Points and ksymops are a list of symmetry operations for regenerating the full mesh. symmetries is the tuple returned from symmetry_operations(lattice, atoms, magnetic_moments). tol_symmetry is the tolerance used for searching for symmetry operations.

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DFTK.bzmesh_uniformMethod
bzmesh_uniform(kgrid_size; kshift=[0, 0, 0])

Construct a (shifted) uniform Brillouin zone mesh for sampling the $k$-Points. The function returns a tuple (kcoords, ksymops), where kcoords are the list of $k$-Points and ksymops are a list of symmetry operations (for interface compatibility with PlaneWaveBasis and bzmesh_irreducible. No symmetry reduction is attempted, such that there will be prod(kgrid_size) $k$-Points returned and all symmetry operations are the identity.

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DFTK.compute_densityMethod
compute_density(basis::PlaneWaveBasis, ψ::AbstractVector, occupation::AbstractVector)

Compute the density and spin density for a wave function ψ discretized on the plane-wave grid basis, where the individual k-Points are occupied according to occupation. ψ should be one coefficient matrix per k-Point. If the Model underlying the basis is not collinear the spin density is nothing.

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DFTK.compute_fft_sizeMethod

Determine the minimal grid size for the cubic basis set to be able to represent product of orbitals (with the default supersampling=2).

Optionally optimize the grid afterwards for the FFT procedure by ensuring factorization into small primes.

The function will determine the smallest parallelepiped containing the wave vectors $|G|^2/2 \leq E_\text{cut} ⋅ \text{supersampling}^2$. For an exact representation of the density resulting from wave functions represented in the spherical basis sets, supersampling should be at least 2.

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DFTK.compute_forces_cartMethod

Compute the cartesian forces of an obtained SCF solution in Hartree / Bohr. Returns a list of lists of forces [[force for atom in positions] for (element, positions) in atoms] which has the same structure as the atoms object passed to the underlying Model.

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DFTK.compute_kernelMethod
compute_kernel(basis::PlaneWaveBasis; kwargs...)

Computes a matrix representation of the full response kernel (derivative of potential with respect to density) in real space. For non-spin-polarized calculations the matrix dimension is prod(basis.fft_size) × prod(basis.fft_size) and for collinear spin-polarized cases it is 2prod(basis.fft_size) × 2prod(basis.fft_size). In this case the matrix has effectively 4 blocks, which are:

$$$\left(\begin{array}{cc} K_{α, \text{tot}} & K_{α, \text{spin}}\\ K_{β, \text{tot}} & K_{β, \text{spin}} \end{array}\right)$$$

i.e. corresponding to a mapping $(ρ_\text{tot}, ρ_\text{spin})^T = (ρ_α + ρ_β, ρ_α - ρ_β)^T ↦ (V_α, V_β)^T$.

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DFTK.compute_nosMethod
compute_nos(ε, basis, eigenvalues; smearing=basis.model.smearing,
temperature=basis.model.temperature)

The number of Kohn-Sham states in a temperature window of width temperature around the energy ε contributing to the DOS at temperature T.

This quantity is not a physical quantity, but rather a dimensionless approximate measure for how well properties near the Fermi surface are sampled with the passed smearing and temperature T. It increases with both T and better sampling of the BZ with $k$-Points. A value $\gg 1$ indicates a good sampling of properties near the Fermi surface.

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DFTK.compute_occupation_bandgapMethod

Find Fermi level and occupation for the given parameters, assuming a band gap and zero temperature. This function is for DEBUG purposes only, and the finite-temperature version with 0 temperature should be preferred.

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DFTK.compute_χ0Method

Compute the independent-particle susceptibility. Will blow up for large systems. Drop all non-diagonal terms with (f(εn)-f(εm))/(εn-εm) factor less than droptol. For non-spin-polarized calculations the matrix dimension is prod(basis.fft_size) × prod(basis.fft_size) and for collinear spin-polarized cases it is 2prod(basis.fft_size) × 2prod(basis.fft_size). In this case the matrix has effectively 4 blocks, which are:

$$$\left(\begin{array}{cc} (χ_0)_{\text{tot}, α} & (χ_0)_{\text{tot}, β} \\ (χ_0)_{\text{spin}, α} & (χ_0)_{\text{spin}, β} \end{array}\right)$$$

i.e. corresponding to a mapping (Vα, Vβ)^T ↦ (ρ\text{tot}, ρ\text{spin})^T = (ρα + ρβ, ρα - ρβ)^T.

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DFTK.diagonalize_all_kblocksMethod

Function for diagonalising each $k$-Point blow of ham one step at a time. Some logic for interpolating between $k$-Points is used if interpolate_kpoints is true and if no guesses are given. eigensolver is the iterative eigensolver that really does the work, operating on a single $k$-Block. eigensolver should support the API eigensolver(A, X0; prec, tol, maxiter) prec_type should be a function that returns a preconditioner when called as prec(ham, kpt)

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DFTK.direct_minimizationMethod

Computes the ground state by direct minimization. kwargs... are passed to Optim.Options(). Note that the resulting ψ are not necessarily eigenvectors of the Hamiltonian.

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DFTK.divergence_realMethod

Compute divergence of an operand function, which returns the cartesian x,y,z components in real space when called with the arguments 1 to 3. The divergence is also returned as a real-space array.

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DFTK.energy_ewaldMethod

Compute the electrostatic interaction energy per unit cell between point charges in a uniform background of compensating charge to yield net neutrality. the lattice and recip_lattice should contain the lattice and reciprocal lattice vectors as columns. charges and positions are the point charges and their positions (as an array of arrays) in fractional coordinates. If forces is not nothing, minus the derivatives of the energy with respect to positions is computed.

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DFTK.energy_psp_correctionMethod
energy_psp_correction(model)

Compute the correction term for properly modelling the interaction of the pseudopotential core with the compensating background charge induced by the Ewald term.

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DFTK.eval_psp_energy_correctionMethod
eval_psp_energy_correction([T=Float64,] psp, n_electrons)

Evaluate the energy correction to the Ewald electrostatic interaction energy of one unit cell, which is required compared the Ewald expression for point-like nuclei. n_electrons is the number of electrons per unit cell. This defines the uniform compensating background charge, which is assumed here.

Notice: The returned result is the energy per unit cell and not the energy per volume. To obtain the latter, the caller needs to divide by the unit cell volume.

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DFTK.eval_psp_local_fourierMethod
eval_psp_local_fourier(psp, q)

Evaluate the local part of the pseudopotential in reciprocal space: V(q) = ∫R^3 Vloc(r) e^{-iqr} dr = 4π ∫{R+} sin(qr)/q r e^{-iqr} dr

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DFTK.eval_psp_projector_fourierMethod
eval_psp_projector_fourier(psp, i, l, q)

Evaluate the radial part of the i-th projector for angular momentum l at the reciprocal vector with modulus q: p(q) = ∫R^3 p{il}(r) e^{-iqr} dr = 4π ∫{R+} r^2 p{il}(r) j_l(q r) dr

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DFTK.eval_psp_projector_realMethod
eval_psp_projector_real(psp, i, l, r)

Evaluate the radial part of the i-th projector for angular momentum l in real-space at the vector with modulus r.

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DFTK.gather_kptsMethod

Gather the distributed data of a quantity depending on k-Points on the master process and return it. On the other (non-master) processes nothing is returned.

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DFTK.gather_kptsMethod

Gather the distributed k-Point data on the master process and return it as a PlaneWaveBasis. On the other (non-master) processes nothing is returned. The returned object should not be used for computations and only to extract data for post-processing and serialisation to disk.

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DFTK.gaussian_superpositionMethod

Build a superposition of Gaussians as a guess for the density and magnetisation. Expects a list of tuples (coefficient, length, position) for each of the Gaussian, which follow the functional form

$$$\hat{ρ}(G) = \text{coefficient} \exp\left(-(2π \text{length} |G|)^2\right)$$$

and are placed at position (in fractional coordinates).

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DFTK.guess_densityMethod
guess_density(basis)

Build a superposition of atomic densities (SAD) guess density.

We take for the guess density a gaussian centered around the atom, of length specified by atom_decay_length, normalized to get the right number of electrons

$$$\hat{ρ}(G) = Z \exp\left(-(2π \text{length} |G|)^2\right)$$$
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DFTK.index_G_vectorsMethod

Return the index tuple I such that G_vectors(basis)[I] == G or the index i such that G_vectors(kpoint)[i] == G. Returns nothing if outside the range of valid wave vectors.

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DFTK.interpolate_densityMethod

Interpolate a function expressed in a basis b_in to a basis b_out This interpolation uses a very basic real-space algorithm, and makes a DWIM-y attempt to take into account the fact that bout can be a supercell of bin

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DFTK.interpolate_kpointMethod

Interpolate some data from one k-Point to another. The interpolation is fast, but not necessarily exact or even normalized. Intended only to construct guesses for iterative solvers

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DFTK.is_metalFunction
is_metal(band_data, εF, tol)

Determine whether the provided bands indicate the material is a metal, i.e. where bands are cut by the Fermi level.

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DFTK.list_pspFunction
list_psp(element; functional, family, core, datadir_psp)

List the pseudopotential files known to DFTK. Allows various ways to restrict the displayed files.

Examples

julia> list_psp(family="hgh")

will list all HGH-type pseudopotentials and

julia> list_psp(family="hgh", functional="lda")

will only list those for LDA (also known as Pade in this context) and

julia> list_psp(:O, core=:semicore)

will list all oxygen semicore pseudopotentials known to DFTK.

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DFTK.load_atomsMethod

Return a DFTK-compatible atoms object loaded from an ASE Atoms, a pymatgen Structure or a compatible file (e.g. xyz file, cif file etc.)

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DFTK.load_latticeMethod

Return a DFTK-compatible lattice object loaded from an ASE Atoms, a pymatgen Structure or a compatible file (e.g. xyz file, cif file etc.)

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DFTK.load_pspMethod
load_psp(key; datadir_psp)

Load a pseudopotential file from the library of pseudopotentials. The file is searched in the directory datadir_psp and by the key. If the key is a path to a valid file, the extension is used to determine the type of the pseudopotential file format and a respective class is returned.

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DFTK.load_scfresFunction
load_scfres(filename)

Load back an scfres, which has previously been stored with save_scfres. Note the warning in save_scfres.

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DFTK.model_atomicMethod

Convenience constructor, which builds a standard atomic (kinetic + atomic potential) model. Use extra_terms to add additional terms.

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DFTK.parse_hgh_fileMethod
parse_hgh_file(path; identifier="")

Parse an HGH pseudopotential file and construct the PspHgh object. If identifier is given, this identifier will be set.

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DFTK.plot_bandstructureMethod

Compute and plot the band structure. n_bands selects the number of bands to compute. If this value is absent and an scfres is used to start the calculation a default of n_bands_scf + 5sqrt(n_bands_scf) is used. Unlike the rest of DFTK bands energies are plotted in eV unless a different unit (any Unitful unit) is selected.

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DFTK.psp_local_polynomialFunction

The local potential of a HGH pseudopotentials in reciprocal space can be brought to the form $Q(t) / (t^2 exp(t^2 / 2))$ where $t = r_\text{loc} q$ and Q is a polynomial of at most degree 8. This function returns Q.

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DFTK.psp_projector_polynomialFunction

The nonlocal projectors of a HGH pseudopotentials in reciprocal space can be brought to the form $Q(t) exp(-t^2 / 2)$ where $t = r_l q$ and Q is a polynomial. This function returns Q.

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DFTK.qcut_psp_localMethod

Estimate an upper bound for the argument q after which abs(eval_psp_local_fourier(psp, q)) is a strictly decreasing function.

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DFTK.r_to_G!Method

In-place version of r_to_G!. NOTE: If kpt is given, not only f_fourier but also f_real is overwritten.

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DFTK.r_to_GMethod
r_to_G(basis::PlaneWaveBasis, [kpt::Kpoint, ] f_real)

Perform an FFT to obtain the Fourier representation of f_real. If kpt is given, the coefficients are truncated to the k-dependent spherical basis set.

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DFTK.run_abinit_scfMethod

Run an SCF in ABINIT starting from a DFTK Model and some extra parameters. Write the result to the output directory in ETSF Nanoquanta format and return the EtsfFolder object.

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DFTK.run_abinit_scfMethod

Run an SCF in ABINIT starting from the input file infile represented as a abipy.abilab.AbinitInput python object. Write the result to the output directory in ETSF Nanoquanta format and return the result as an EtsfFolder object.

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DFTK.save_scfresMethod
save_scfres(filename, scfres)

Save an scfres obtained from self_consistent_field to a JLD2 or VTK file depending on the extension.

No compatibility guarantees

No guarantees are made with respect to this function at this point. It may change incompatibly between DFTK versions or stop working / be removed in the future.

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DFTK.save_scfres_masterMethod
save_scfres(filename, scfres, Val(:vtk))

The function takes in the VTK filename and the scfres structure and stores into a VTK file.

Parameters

• save_ψ: Store the orbitals or not. By default they are not stored.

Grid Values:

• $\rho$ -> Density in real space
• $\psi \_k(i)\_band(j)\_real$ -> Real values of Bloch waves in real space
• $\psi \_k(i)\_band(j)\_imag$ -> Imaginary values of Bloch waves in real space
• $\rho spin$ -> Real value of ρspin are stored if ρspin in present

• energies, eigenvalues, Fermi level and occupations.
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DFTK.scf_nlsolve_solverFunction

Create a NLSolve-based SCF solver, by default using an Anderson-accelerated fixed-point scheme, keeping m steps for Anderson acceleration. See the NLSolve documentation for details about the other parameters and methods.

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DFTK.spglib_atomsFunction

Convert the DFTK atoms datastructure into a tuple of datastructures for use with spglib. positions contains positions per atom, numbers contains the mapping atom to a unique number for each indistinguishable element, spins contains the $z$-component of the initial magnetic moment on each atom, mapping contains the mapping of the numbers to the element objects in DFTK and collinear whether the atoms mark a case of collinear spin or not. Notice that if collinear is false then spins is garbage.

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DFTK.standardize_atomsFunction

Apply various standardisations to a lattice and a list of atoms. It uses spglib to detect symmetries (within tol_symmetry), then cleans up the lattice according to the symmetries (unless correct_symmetry is false) and returns the resulting standard lattice and atoms. If primitive is true (default) the primitive unit cell is returned, else the conventional unit cell is returned.

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DFTK.ylm_realMethod

Returns the (l,m) real spherical harmonic Ylm(r). Consistent with https://en.wikipedia.org/wiki/Tableofsphericalharmonics#Realsphericalharmonics

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DFTK.@timing_seqMacro

Similar to @timing, but disabled in parallel runs. Should be used to time threaded regions, since TimerOutputs is not thread-safe and breaks otherwise.

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DFTK.Smearing.entropyMethod

Entropy. Note that this is a function of the energy x, not of occupation(x). This function satisfies s' = x f' (see https://www.vasp.at/vasp-workshop/k-points.pdf p. 12 and https://arxiv.org/pdf/1805.07144.pdf p. 18.

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