spirit-code / spirit

Atomistic Spin Simulation Framework

http://spirit-code.github.io

MIT License

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Fix wrong calculation of basis spin positions #486

Closed MSallermann closed 5 years ago

MSallermann commented 5 years ago

In Hamiltonian_Heisenberg::FFT_Dipole_Matrices( ... ) and Vectormath::TopologicalCharge( ... ) the positions of basis spins inside the basis cell was done incorrectly, leading to errors for non-sc lattices with additional basis atoms. This PR fixes that. Also the ddi-unit test has been made more general so it can catch errors like this in the future.

codecov[bot] commented 5 years ago

Codecov Report

Merging #486 into develop will increase coverage by 0.35%. The diff coverage is 69.56%.

@@             Coverage Diff             @@
##           develop     #486      +/-   ##
===========================================
+ Coverage    51.46%   51.81%   +0.35%     
===========================================
  Files           90       90              
  Lines         9842     9844       +2     
===========================================
+ Hits          5065     5101      +36     
+ Misses        4777     4743      -34

coveralls commented 5 years ago

Coverage remained the same at 84.545% when pulling 72c991cca262e4ef0b50fa04282a952aa7fe8e1e on MSallermann:feature-DDI-FFT-clean into 9ea5456990e2f829215f7ab7a644e42b612b0fb3 on spirit-code:develop.