Commit Graph

8 Commits

Author SHA1 Message Date
fabrizio22 9c87cf7106 full lsda rho conversion 2019-01-21 12:02:37 +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
Miguel Carvajal 68ee7b5e87 Rename module wavefunctions_module to wavefunctions 2018-07-12 16:11:48 +02:00
Paolo Giannozzi 723dc4ef40 Routine "gradrho" moved to gradutils, with new name "fft_gradient_g2r",
while previous "fft_gradient" becomes "fft_gradient_r2r".
Routine "grad_dot" moved to gradutils, with new name "fft_graddot" and
removal of useless variable in the list of argument.
2018-01-16 22:13:52 +01:00
Paolo Giannozzi cc988c0fe2 Functions gradrho and grad_dot made uniform with other similar routined. 2018-01-15 21:41:21 +01:00
Stefano de Gironcoli 41e91c0dac new interface to fft calls
three types of calls are possibles :  'Rho', 'Wave', 'tgWave'

   In order to enable an fft-type for a given grid the corresponding clock_labels must be set.
   One gives a name to desc%rho_clock_lable for 'Rho' type fft and a name to
   desc%wave_clock_lable for 'Wave' and 'tgWave' types. Whether tg is
   possible depends of the already defined value of desc%have_task_groups variable (mispell to be corrected soon).

   definining
      dffts%rho_clock_label='ffts', dffts%wave_clock_label='fftw',
      dfftp%rho_clock_label='fft', dfftt%rho_clock_label='fftc' and
      dfftt%wave_clock_label='fftcw'
   and changing
      'Dense'->'Rho', 'Smooth'->'Rho', 'Custom'->'Rho', 'CustomWave'->'Wave'
   the same clock names and the same overall behavior as with the old interface is obtained.
2018-01-02 17:45:45 +01:00
Carlo Cavazzoni 4cab1886ee indexes nl now taken from fft type 2017-12-24 15:24:26 +01:00
timrov 38d7b408e6 Copying the routine setup_dgc.f90 from PHonon/PH to LR_Modules
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12164 c92efa57-630b-4861-b058-cf58834340f0
2016-02-27 15:29:02 +00:00