Qbox Implemention of Magnetic Field

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)

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

Code Style

Some new files were created to implement the magnetic portion, the style can be enforced by applying this command

indent \
  -i8 -l160 \
  --braces-on-if-line \
  --braces-on-struct-decl-line \ 
  --cuddle-do-while --cuddle-else \
  --no-blank-lines-after-declarations --no-blank-lines-after-procedures \
  --dont-break-function-decl-args \
  --no-space-after-function-call-names --no-space-after-parentheses \
  --dont-break-procedure-type \
  --no-space-after-for --no-space-after-if --no-space-after-while \
  --dont-space-special-semicolon  qbox.hpp