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Author SHA1 Message Date
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 c23a49e7f9 nl indexes now in fft type 2017-12-24 15:43:44 +01:00
paulatto 9e337f3ba9 New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation. 
Developed by Thibault Sohier, Matteo Calandra, Francesco Mauri



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13952 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-25 10:40:59 +00:00
marsamos 2496b745bd PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8158 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-21 13:43:24 +00:00