Commit Graph

3 Commits

Author SHA1 Message Date
Paolo Giannozzi 21fe34060c Interpolation table in G space
Currently the interpolation table for USPP Q functions computes q_i=Q(|G_i|) on
a grid of equally spaced |G_i| ***in units of 2\pi/a0***. As a consequence, the
number of points of the grid for a given cutoff depends upon the size of the
cell (noticed by Anton Kozhevnikov). This does not make sense: the Q functions
are atomic-like quantities and the maximum |G| depends upon the cutoff.
I moved the interpolation table from 2\pi/a0 units to atomic units, as it is
done everywhere else in QE. I am less and less convinced that storing k-points
and G-vectors in 2\pi/a0 units is a good idea, by the way.

BEWARE: this patch changes the behavior of routines init_us_1 and qvan2,
has the potential to break external codes that use QE routines.
2020-03-12 22:05:47 +01:00
Iurii Timrov 0bc76d8100 Implementation of the new code hp.x to compute Hubbard U from DFPT.
Iurii Timrov, Nicola Marzari, and Matteo Cococcioni,
Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805
2018-08-29 14:54:42 +02:00
Iurii Timrov 239bdc1a44 Moving some routines from PH to LR_Modules 2018-08-01 09:24:48 +00:00