Qbox Implemention of Magnetic Field: Difference between revisions
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== Qbox implementation without magnetic field == |
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=== How wave function is distributed among processors === |
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* Fourier space (sphere) |
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* Real space (cube) |
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=== How Fourier transform is performed === |
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== Qbox implementation with magnetic field == |
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=== How wave function is distributed among processors === |
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* Fourier space (cube) |
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* Real space (cube) |
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=== How Fourier transform is performed === |
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real, intermediate, reciprocal spaces |
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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. |
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. |
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* Removed non-FFTW macro code in 'FourierTransform.C' to clean up the code. |
* Removed non-FFTW macro code in 'FourierTransform.C' to clean up the code. |
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Revision as of 01:45, 17 January 2009
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
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