Ok thanks a lot for the help. Jacopo Simoni Los Alamos National Laboratory, Theoretical division.
On 29 September 2017 at 01:18, Lorenzo Paulatto <[email protected]> wrote: > > > On 28 September 2017 at 19:54, Jacopo Simoni <[email protected]> wrote: > > >> >> r_ijk(:) = (i-1)/dffts%nr1x * a_1(:) + (j-1)/dffts%nr2x * a_2(:) + >> (k-1)/dffts%nr3x * a_3(:) ? >> with a_1, a_2, a_3 lattice parameters (I have a simple cubic cell), this >> is what I have found looking around in the documentation. In particular >> this is what it is written in the developer manual. The issue is that in >> the wfck2r program the real space grid does not appear explicitly so I am >> wondering if the previous expression for the wave function index is still >> usable. >> >> > > Almost, you have this kind of code in add_efield, for the hard grid but > applies jus tthe same to the smooth grid. Be careful that nr1x, nr2x and > nr3x are the dimensions of the FFT which can be (but almost never are) > bigger than the physical dimension of the cell, which are actually nr1, nr2 > and nr3. So you should use the latter, and eventually throw away the points > which fall outside the physical range. > > Also, be careful when doit it in parallel, each CPU has a share of the > planes of charge along Z, hence he box dimension along that direction is > nr3, but the actual number of points on a CPU is dfftp%my_nr3p and the > index of the first plane is dfftp%my_i0r3p. > > hth > > > >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Lorenzo Paulatto - Paris > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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