On Fri, Jan 4, 2019 at 6:51 PM Taghipour, Zahra <[email protected]> wrote:
After reading the developer’s manual and the conversations in the forum, I > realize that the grid in which QE uses to express the wave functions is the > “smooth grid” determined by nr1, nr2, nr3 (right?) > almost: nr1,nr2,nr3 (or dfftp%nr1,2,3) are the dimensions for the "dense" grid (charge density including augmentation charges and potential); the dimensions for the "smooth" grid (for \psi, V\psi and |\psi|^2) are nr1s,nr2s,nr3s (or dffts%nr1,2,3). Note that: - the physical dimensions of the FFT arrays contain a final x (e.g., nr1x,nr2x,nr3x) and may (but usually don't) differ from the true dimensions - in parallel execution, FFT arrays are distributed across processors (in real space, the last dimension is). You may take inspiration from the calculation of the dipole in routine Modules/compute_dipole.f90 (ignore the "minimum image convention": r is not periodic so the dipole is well defined only for finite systems) Paolo
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