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https://github.com/unkcpz/pseudopotentialgenerator.jl
Pseudopotential Generator for plane-wave DFT.
https://github.com/unkcpz/pseudopotentialgenerator.jl
Last synced: about 1 month ago
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Pseudopotential Generator for plane-wave DFT.
- Host: GitHub
- URL: https://github.com/unkcpz/pseudopotentialgenerator.jl
- Owner: unkcpz
- License: mit
- Created: 2022-05-04T05:45:25.000Z (over 2 years ago)
- Default Branch: main
- Last Pushed: 2024-11-18T12:15:34.000Z (2 months ago)
- Last Synced: 2024-12-03T20:56:13.488Z (about 2 months ago)
- Language: Julia
- Homepage: https://github.com/unkcpz/PseudopotentialGenerator.jl
- Size: 988 KB
- Stars: 0
- Watchers: 3
- Forks: 0
- Open Issues: 11
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# PseudopotentialGenerator.jl
| **Build Status** | **License** |
|:----------------------------------------------- |:-------------------------------- |
| [![][ci-img]][ci-url] [![][ccov-img]][ccov-url] | [![][license-img]][license-url] |
[ci-img]: https://github.com/unkcpz/PseudopotentialGenerator.jl/workflows/CI/badge.svg
[ci-url]: https://github.com/unkcpz/PseudopotentialGenerator.jl/actions
[ccov-img]: https://codecov.io/gh/unkcpz/PseudopotentialGenerator.jl/branch/main/graph/badge.svg?token=2KH3oPQm9E
[ccov-url]: https://codecov.io/gh/unkcpz/PseudopotentialGenerator.jl
[license-img]: https://img.shields.io/badge/License-MIT-yellow.svg
[license-url]: https://github.com/unkcpz/PseudopotentialGenerator.jl/blob/main/LICENSE
`PseudopotentialGenerator.jl` generates pseudopotential for plane-wave DFT.
## Usage
Generating a pseudopotential requires first having reference states (from real all-electrons potential) and then construct the pseudopotential that can reproduce same scattering behavior.
The [examples](https://github.com/unkcpz/PseudopotentialGenerator.jl/tree/main/examples) folder includes scripts of solving atomic Schrödinger equation and pseudizing to get pseudopotentials.
To solve the atomic Schrödinger equation under DFT framework, simply define the ionic configuration and call `self_consistent_field` function.
```julia
Z = 6
mesh = Mesh(1e-7, 50.0, 2.7e+6, 10000);
orbs = [Orbital(Z, 1, 0, 2), Orbital(Z, 2, 0, 2), Orbital(Z, 2, 1, 2)];
res = self_consistent_field(
Z,
mesh,
orbs,
mixing_beta = 0.2,
abstol = 1e-7,
maxiters_scf = 200,
perturb = true,
)
ae_info = (ε_lst = res.ε_lst, ϕs = res.ϕs, vae = res.v_tot, occs = res.occs, xc = res.xc);
```
The `ae_info` contains eigenstates and self consistent potential.
The pseudopotential is then generated to have pseudo-states that meet the restriction with respect to the all-electrons reference.
The [Troullier-Martins (TM)](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.43.8861) is a one of the popular scheme to construct pseudopotential.
To generate a TM type pseudopotential, call `pseudize` function,
```julia
v_pspot, ϕ_ps = pseudize(ae_info, mesh, rc; method = :TM, kbform = false)
```
The function returns the psudopotential and all pseudo-wavefunctions.
It is essential to check whether the generated pseudopotential is good enough for solid-state DFT calculations.
One of the prevalent metric is logarithmic derivative (usually `arctan` of the derivative) of wavefunctions which reveal the discripancies between the all-electrons wavefunctions and pseudo-wavefunctions in both eigenstates and energies of scattering states.
The arctan logarithmic derivative is computed for every angular momentum by calling `compute_atanld` in the given potential,
```julia
# For all-electrons potential
compute_atanld(l, Z, mesh, ae_info.vae, rcx, window = [-10.0, 10.0], δ = 0.05)
# For pseudo-potential which is semi-local (dependent on angular momentum l)
compute_atanld(l, Z, mesh, v_pspot.v[nl], rcx, window = [-10.0, 10.0], δ = 0.05)
```
## Basic theory and package construction
You will find presentian that covers the thoretical background and the construction detials of this package.
[DFT in atom, pseudopotential generation and its Julia implementation](https://raw.githubusercontent.com/unkcpz/PseudopotentialGenerator.jl/refs/heads/main/misc/PGEN_atomic_DFT_in_Julia.pdf)
## For developers
To run tests, functions from [DFTATOM](https://github.com/certik/dftatom) are wrappered as reference which need to compiled first.
```bash
make -C deps all
```
Then run tests
```bash
julia --project=@. -e 'using Pkg; Pkg.test()'
```
## TODOs
- [x] Solving atomic DFT in radial coordination
- [x] Migrate from self-crafted ODE solver to purely using `NonlinearSolve.jl` and `OrdinaryDiffEq.jl` as solver.
- [x] pseudize using TM.
- [ ] pseudize using RRKJ.
- [ ] pseudize using BHS.
- [x] compute logarithmic derivative plots.
- [ ] Kleinman-Bylander form and its logarithmic derivative by solving integ-ODE.
- [ ] full relativistic PP
- [ ] scalar relativistic PP
- [ ] Orbitals defined and constructed from atomic levels representation.
- [ ] Logger for SCF and eigensolver
- [ ] Support for semi-core states
- [ ] Support for ONCV NC pseudopotentials
- [ ] Support for US/PAW pseudopotentials
- [ ] meta-GGA PP generation
- [ ] ? Scattering states with good match