Qbox Implemention of Magnetic Field
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Qbox implementation without magnetic field
How wave function is distributed among processors
- Fourier space (sphere)
- Real space (cube)
How Fourier transform is performed
Qbox implementation with magnetic field
Retrive current working version
To retrive 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.
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