Comments (7)
Perhaps there are other places:
~/codes/sisl/src % grep "nsc > 1" **/*.py main
sisl/_core/geometry.py: axes = (self.lattice.nsc > 1).nonzero()[0]
sisl/_core/geometry.py: elif np.any(self.nsc > 1):
sisl/_core/geometry.py: periodic system (where ``self.nsc > 1`` or `periodic` is true).
sisl/_core/geometry.py: directions are only where ``self.nsc > 1 & self.pbc``.
sisl/_core/geometry.py: periodic = np.logical_and(self.pbc, self.nsc > 1)
sisl/_core/geometry.py: pbc=geom.nsc > 1,
sisl/_core/lattice.py: if changed.any() and (~bc).all() and nsc > 1:
sisl/_core/sparse_geometry.py: axes = (self.lattice.nsc > 1).nonzero()[0]
sisl/_core/tests/test_geometry.py: # Even if the geometry has nsc > 1, if we set periodic=False
sisl/io/dftb/realdat.py: if np.any(nsc > 1):
sisl/io/siesta/binaries.py: if all(nsc > 1):
sisl/io/siesta/fdf.py: # periodic = geom.nsc > 1
sisl/io/siesta/tests/test_orb_indx.py: assert np.all(nsc > 1)
sisl/physics/brillouinzone.py: The default value is `(self.parent.nsc > 1).nonzero()[0]`.
sisl/physics/brillouinzone.py: periodic = (self.parent.nsc > 1).nonzero()[0]
sisl/physics/brillouinzone.py: if self.points.shape[1] != np.sum(self.parent.nsc > 1):
sisl/viz/data/pdos.py: kgrid = [3 if nsc > 1 else 1 for nsc in H.geometry.nsc]
~/codes/sisl/src % grep "nsc == 1" **/*.py main
sisl/_core/geometry.py: if all(self.nsc == 1):
sisl/_core/sparse_geometry.py: # since we may have nsc == 1 and cut it X times.
sisl/_core/sparse_geometry.py: Untiling structures with ``nsc == 1`` along `axis` are assumed to have periodic boundary
sisl/_core/sparse_geometry.py: When untiling structures with ``nsc == 1`` along `axis` it is important to
sisl/_core/sparse_geometry.py: Untiling structures with ``nsc == 1`` along `axis` are assumed to have periodic boundary
sisl/_core/sparse_geometry.py: When untiling structures with ``nsc == 1`` along `axis` it is important to
sisl/io/siesta/binaries.py: # we will never have all(nsc == 1) since that is
sisl/io/siesta/tests/test_orb_indx.py: assert np.all(nsc == 1)
sisl/io/xsf.py: if all(lattice.nsc == 1):
from sisl.
Even more so because
nsc
is many times [1,1,1] because it is simply unset, but we know that there is periodicity. For example when a geometry is read from a SIESTA file.
But... ;) When PSolver
can be used, then we will not have periodicity. And the all hell breaks loose. ;)
Half-joke aside. Do we know if all geometries read from Siesta actually have periodicity along all directions?
from sisl.
Indeed, however, I am not sure whether it should be a default of both merged?
Consider a case where a user has done pbc = (T, T, F)
but then set nsc = [3, 1, 1]
?
However, I can see that the documentation specifies periodic direction, so if this is clarified in the doc-string, that pbc
is used, then fine!
from sisl.
This goes back to the never ending discussion 😄
My view is that as long as you have periodicity, it makes sense to translate to the unit cell regardless of nsc
.
from sisl.
Ok, lets do that then :)
from sisl.
Even more so because nsc
is many times [1,1,1] because it is simply unset, but we know that there is periodicity. For example when a geometry is read from a SIESTA file.
from sisl.
For the moment they should, right? SIESTA assumes that everything is periodic when it calculates things.
But yeah when the PSolver makes it possible to not treat things periodically I can see that this will become more complicated 😅 Maybe one could check Psolver options then, I don't know.
But that is a problem of how to determine boundary conditions. I think that once you have established that the boundaries are periodic I believe it makes sense to use that fact here.
from sisl.
Related Issues (20)
- Transport routines within the kubo approach HOT 16
- Disentangle overlap matrix and *other matrices*
- Merging Atom/Orbital etc. HOT 1
- eigenvalues from hamiltonian in presence of magnetic field HOT 2
- Listify breaks documentation HOT 8
- Custom colormaps for 3D plots HOT 3
- numpy 2.0 released -- need to bump stuff HOT 1
- sisl release policy HOT 6
- Docs formatting issue: Missing argument for `\mathbf` HOT 2
- sisl.viz.FatBandsPlot error in fatbands_mode = 'line/scatter' HOT 16
- #496 seems broken on 3.12 HOT 3
- Allow `State.degenerate_decouple`
- Writing Hamiltonian to netcdf HOT 32
- In ORCA 6 `_property.txt` -> `.property.txt` HOT 2
- lorbit10 files not tested? HOT 5
- Minor terms missing for off-diagonal derivative calculations
- Don't remove `Atoms.specie` HOT 3
- Allow a caching object that can cache specific entries HOT 6
- Generalized `Operators` HOT 6
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.