Qbox Implemention of Magnetic Field

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Qbox implementation without magnetic field

How wave function is distributed among processors

https://wiki.alcf.anl.gov/index.php/Qbox#Performance_Notes

  • Fourier space (sphere)
  • Real space (cube)

How Fourier transform is performed

Qbox implementation with magnetic field

Retrive current working version

To retrieve the current implementation version of Qbox (within the Magnetic project), do 

 cd ~/prj
 svn co --username USERNAME https://micro.stanford.edu/svn/Qbox

a directory named ./Qbox with the sources will be created in the current directory.

Revision history is available at https://micro.stanford.edu/viewvc/Qbox/

How wave function is distributed among processors

  • Fourier space (cube)
  • Real space (cube)


How Fourier transform is performed

real, intermediate, reciprocal spaces



Dumping the Hartree potential

Sometimes it is useful to obtain the self consistent Hartree potential, either to do a calculation on top of it or to have an intuition of the effective potential that electrons are subjected to.


Log of major changes

  • Removed non-FFTW macro code in 'FourierTransform.C' to clean up the code.
  • Removed ESSL and internal-FFT portions in FourierTransform::bwd and ::fwd
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