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22 Commits

Author SHA1 Message Date
Miguel Carvajal 68ee7b5e87 Rename module wavefunctions_module to wavefunctions 2018-07-12 16:11:48 +02:00
Stefano de Gironcoli 4c4c93c257 define a generic interface for fft_interpolate and move the correspondig routine to FFTXlib 2018-01-08 23:02:08 +01:00
Stefano de Gironcoli 407a1c444a routine cinterpolate replaced by fft_interpolate_complex 
similar to fft_interpolate_real
 2018-01-03 00:50:24 +01:00
giannozz 435e3fae31 Optimized tetrahedra for DFPT, contributed by Mitsuaki Kawamura 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13210 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-23 12:49:16 +00:00
giannozz 77d3691480 Some cleanup - should be harmless 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12497 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-15 17:17:44 +00:00
giannozz 085bf333f5 More removal of index I/O in the phonon code - again, shuld be harmless but 
please check


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12459 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-03 13:22:19 +00:00
giannozz 0014bec604 Call to cft_wave changed so as to remove need to pass indices. Note that this 
will break any code not in svn using cft_wave. Should work but please check.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12449 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-30 17:39:48 +00:00
giannozz cabca0a6be Recently introduced and no longer needed hack removed. Cleanup: it is not a 
good idea to call "h_psi" a routine that does something related to but 
different from H\psi. Corrected a few grossly wrong comments.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12440 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-28 20:36:34 +00:00
timrov ef8089e87b Put the routine dv_of_drho in the module (called dv_of_drho_lr), because it contains an optional array drhoc (response core charge density). Without putting dv_of_drho in the module, the code was stopping (if it was compiled with the XLF compiler (on BG/Q)) when making a check "if (add_nlcc .and. .not.present(drhoc))" in the routine dv_of_drho. Thanks to Lorenzo Paulatto and Paolo Giannozzi for the discussions about how to solve this bug! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12414 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-17 13:58:51 +00:00
timrov 495cc700c9 The phonon "mode" is no longer needed in the input for dv_of_drho. Some documentation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12155 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-21 11:29:59 +00:00
degironc 57f4c6a4fa ch_psi_all.f90 moved to LR_Modules, 
lgamma moved from control_ph -> control_lr
"make all" compiles w/o complaining



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12019 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 08:13:57 +00:00
degironc 78622ed13a compilation ok with orthogonalize.f90 moved to LR_Modules 
module control_ph split into PH/control_ph + a minimal LR_Modules/control_lr 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12015 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-19 22:39:03 +00:00
giannozz b5db8d6d76 Standard F2003 calls to: get_environment_variable, get_command_argument, 
command_argument_count, flush, are used everywhere instead of wrappers.
Some old versions of compilers may no longer work.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11759 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-24 10:24:03 +00:00
dalcorso 4cdd6b5e0a mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10664 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 15:46:06 +00:00
dalcorso 56e540e8e3 davcio substituted with get_buffer/save_buffer for many units of ph.x. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10167 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-19 13:41:37 +00:00
dalcorso 60a1308311 Cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9818 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 18:17:03 +00:00
dalcorso d3c4880407 me_pool -> me_bgrp and small cleanup of the symmetrization routines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9807 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 09:53:27 +00:00
dalcorso b50b8f67bd intra_pool_comm -> intra_bgrp_comm in all phonon routines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9801 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-18 16:06:49 +00:00
giannozz 475c103ef7 More formats E converted to ES 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9693 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-07 16:48:09 +00:00
dalcorso b675d245a8 Small cleanup: misleading error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9532 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-12 16:53:21 +00:00
giannozz 4de42518ea No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8572 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-02 22:12:26 +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