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Remove non I/O features from the package. Implement bi-directional UPF <-> PSP8 conversion. Implement PSP8 writer. #13

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Remove non I/O features from the package. Implement bi-directional UPF <-> PSP8 conversion. Implement PSP8 writer. #13

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652c181
Remove AbstractPsP and subtypes. Various tweaks. UPF betas not trunca…
azadoks Dec 14, 2023
8c7b29e
Fix unit conversion for Vlocal in UPF <=> PSP8
azadoks Dec 14, 2023
febf59e
Extrapolate splines in UPF => PSP8 so that r=0.0 won't error when the…
azadoks Dec 14, 2023
9f12731
Support all-electron valence and core density in psp8. Add psp8 write…
azadoks Dec 14, 2023
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1 change: 1 addition & 0 deletions Project.toml
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Expand Up @@ -5,6 +5,7 @@ version = "0.2.0"

[deps]
Artifacts = "56f22d72-fd6d-98f1-02f0-08ddc0907c33"
BSplineKit = "093aae92-e908-43d7-9660-e50ee39d5a0a"
Bessels = "0e736298-9ec6-45e8-9647-e4fc86a2fe38"
DocStringExtensions = "ffbed154-4ef7-542d-bbb7-c09d3a79fcae"
EzXML = "8f5d6c58-4d21-5cfd-889c-e3ad7ee6a615"
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87 changes: 8 additions & 79 deletions src/PseudoPotentialIO.jl
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@@ -1,23 +1,16 @@
module PseudoPotentialIO
using Artifacts
using BSplineKit
using EzXML
using Interpolations
using LazyArtifacts
using LinearAlgebra
using OffsetArrays
using Polynomials
using Printf
using Statistics
using SHA
using PrettyTables

using PeriodicTable: PeriodicTable
import Base.Broadcast.broadcastable
import Bessels: gamma
import SpecialFunctions: erf

## DocStringExtensions Templates
# TODO they don't seem to be working at the moment
using DocStringExtensions
@template (FUNCTIONS, METHODS, MACROS) = """
$(TYPEDSIGNATURES)
Expand All @@ -30,6 +23,10 @@ using DocStringExtensions
$(DOCSTRING)
$(TYPEDFIELDS)
"""
## Common data
include("data/libxc_functionals.jl")
include("data/psp8_functionals.jl")
include("data/upf_functionals.jl")

## File datastructures and interface
export PsPFile
Expand All @@ -46,6 +43,7 @@ export valence_charge
export max_angular_momentum
export n_projector_radials
export n_chi_function_radials
export valence_charge
include("file/file.jl")

export UpfFile
Expand All @@ -59,73 +57,11 @@ include("file/psp8.jl")
export HghFile
include("file/hgh.jl")

## Pseudopotential datastructures and interface
export AbstractPsP
export identifier
export element
export max_angular_momentum
export n_projector_radials
export n_projector_angulars
export n_chi_function_radials
export n_chi_function_angulars
export valence_charge
export atomic_charge
export is_norm_conserving
export is_ultrasoft
export is_paw
export has_spin_orbit
export has_core_density
export has_valence_density
export has_chi_functions
export projector_coupling
export local_potential_cutoff_radius
export projector_cutoff_radius
export chi_function_cutoff_radius
export valence_charge_density_cutoff_radius
export core_charge_density_cutoff_radius
export pseudo_cutoff_radius
export local_potential_real
export projector_real
export chi_function_real
export valence_charge_density_real
export core_charge_density_real
export local_potential_fourier
export projector_fourier
export chi_function_fourier
export valence_charge_density_fourier
export core_charge_density_fourier
export pseudo_energy_correction
export angular_momenta
export relativistic_treatment
export formalism
export projector_radial_indices
export chi_function_radial_indices
include("psp/psp.jl")

export NumericPsP
include("psp/numeric.jl")

export NormConservingPsP
include("psp/norm_conserving.jl")

export UltrasoftPsP
export augmentation_coupling
export augmentation_real
export augmentation_fourier
include("psp/ultrasoft.jl")

export ProjectorAugmentedWavePsP
include("psp/paw.jl")

export AnalyticalPsP
include("psp/analytical.jl")

export HghPsP
include("psp/hgh.jl")
include("file/to_psp8.jl")
include("file/to_upf.jl")

## Loading/listing functions
export load_psp_file
export load_psp
export list_families
export load_family
export show_family_periodic_table
Expand All @@ -138,11 +74,4 @@ export load_psp8
include("deprecated/upf.jl")
include("deprecated/psp8.jl")

## Miscellaneous
include("common/hankel_transform.jl")
include("common/mesh.jl")
include("common/quadrature.jl")
include("common/spherical_bessel.jl")
include("common/interpolation.jl")
include("common/truncation.jl")
end
28 changes: 0 additions & 28 deletions src/common/hankel_transform.jl
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26 changes: 0 additions & 26 deletions src/common/interpolation.jl
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55 changes: 0 additions & 55 deletions src/common/mesh.jl
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47 changes: 0 additions & 47 deletions src/common/quadrature.jl
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