Comments (4)
This, sadly requires some additional work.
Currently the routines zhegst
does not exist in scipy which makes generalized eigenvalue problems difficult to solve.
from sisl.
They were added in scipy/scipy#7927 but will first be available in 1.1.0
from sisl.
Currently, the solve method is fast.
I will add more later.
from sisl.
This has actually been partially implemented in 1cdec31 by moving calls to direct LAPACK functions.
It is thus enabled using a simple routine which quickly fetches the corresponding LAPACK routine with very little overhead.
Note that typically this is only required if a method is called many times! Like for self-energies with small matrix sizes.
I'll consider this closed since the tools is there.
from sisl.
Related Issues (20)
- `translate2uc` for sparse orbital matrices HOT 12
- Slicing read_* methods HOT 15
- Siles and opening them while retaining position HOT 1
- MD return values -- what should they be HOT 13
- Interpolate from grid. HOT 7
- Issue generating wave functions when atoms are in cell boundaries HOT 11
- Clean repeat usage
- Remove required dependency of netCDF4 HOT 4
- sisl.viz Grid plot uses Grid.geometry instead of Grid.lattice HOT 8
- Change isinstance spmatrix to issparse + isinstance (...
- Passivate edges in carbon nanostructures HOT 5
- Writing appended geometries with similar atomic species to siesta_nc results in faulty file
- Add 3.12 wheels HOT 1
- Unable to create Hamiltonian from geometry HOT 2
- Calling `geometry.close` with `ret_isc=True` returns wrong indices HOT 1
- Calling `geometry.close` with `ret_isc=True` and a single radius fails. HOT 2
- Replace argparse CLI with typer. HOT 5
- Is there a memory limit when using sisl.Hamiltonian.read HOT 4
- Cannot read Hamiltonian with certain atomic coordinates HOT 3
- Mulliken's total charge seems to be only half of the real total charge HOT 10
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from sisl.