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initial commit of nambu code #877

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initial commit of nambu code #877

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@zerothi zerothi commented Nov 27, 2024

Added matrix codes to create the Nambu
Hamiltonian.
This required restructuring the diag
fold_csr matrix codes. Now they can be given
a number to determine the number of elements
that are added. It generalizes the code a bit.

Currently the matrix creation does not implement
the no-phase code-path. So Gamma-point is not functional.

Changed some of the cython codes to use preprocessors at the comment level at the top of the file.
It makes it much simpler to debug.

Enabled siesta routines to read the matrices
with Nambu spin configuration.

Added matrix codes to create the Nambu
Hamiltonian.
This required restructuring the diag
fold_csr matrix codes. Now they can be given
a number to determine the number of elements
that are added. It generalizes the code a bit.

Currently the matrix creation does not implement
the no-phase code-path. So Gamma-point is not functional.

Changed some of the cython codes to use preprocessors
at the comment level at the top of the file.
It makes it much simpler to debug.

Enabled siesta routines to read the matrices
with Nambu spin configuration.

Signed-off-by: Nick Papior <[email protected]>
@@ -59,30 +66,42 @@
assert s2 > s1
assert s3 > s2
assert s4 > s3
assert s5 > s4

Check warning

Code scanning / CodeQL

Redundant comparison Warning test

Test is always true, because of
this condition
.

assert s2 >= s1
assert s3 >= s2
assert s4 >= s3
assert s5 >= s4

Check warning

Code scanning / CodeQL

Redundant comparison Warning test

Test is always true, because of
this condition
.
Test is always true, because of
this condition
.
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codecov bot commented Nov 27, 2024

Codecov Report

Attention: Patch coverage is 63.21070% with 110 lines in your changes missing coverage. Please review.

Project coverage is 86.82%. Comparing base (6dbd9d6) to head (13edcb9).

Files with missing lines Patch % Lines
src/sisl/physics/electron.py 18.00% 41 Missing ⚠️
src/sisl/io/siesta/_help.py 5.55% 34 Missing ⚠️
src/sisl/physics/sparse.py 80.76% 20 Missing ⚠️
src/sisl/physics/self_energy.py 33.33% 12 Missing ⚠️
src/sisl/physics/_ufuncs_electron.py 75.00% 1 Missing ⚠️
src/sisl/physics/hamiltonian.py 80.00% 1 Missing ⚠️
src/sisl/physics/spin.py 88.88% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #877      +/-   ##
==========================================
- Coverage   86.95%   86.82%   -0.14%     
==========================================
  Files         405      405              
  Lines       52714    52967     +253     
==========================================
+ Hits        45838    45986     +148     
- Misses       6876     6981     +105     

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

- nambu PDOS
- nambu transpose
- nambu berry-phase stuff works
- nambu trs is *NOT* implemented.

Added more tests for complex data-types which
has been completed in this branch.

Signed-off-by: Nick Papior <[email protected]>
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Nambu spin box
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