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135 Commits

Author SHA1 Message Date
giannozz fe53720dd9 Lines should not exceed the standard length of 132 characters 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7655 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-03 15:34:44 +00:00
marsamos f2ab091abe add reference articles to TD-DFPT README. To be checked by TDDFPT developers. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7625 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-28 12:46:22 +00:00
obm 858ae0ff41 Text files explaining the input parameters 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7569 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-11 13:14:27 +00:00
obm 7f8b716e15 Limited support to disk_io fine control like in pwscf. Currently only 'reduced' 
is supported, which prevents any restart file to be written on disk. Will
definetely work more on that


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7568 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-11 11:42:15 +00:00
obm b4445aa835 1)Partial restart (i.e. read d0psi, but don't restart lanczos) now possible, useful for charge response 
2)Test restart looks outdir after wfcdir for d0psi files before giving up (wfcdir still has priority)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7557 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-09 14:31:22 +00:00
obm 1d7c3ba01f Bug reported by Ralph Gebauer: revc0 should be on smooth real space grid 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7546 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-04 14:48:01 +00:00
obm 34be833e7d Some non-critical changes before 4.3. These changes are non-final. Please 
consult S.Baroni or R.Gebauer


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7544 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-04 10:08:08 +00:00
obm 19cc48cb43 Small bug fix: When the user inputs a higher number of steps without extrapolation method mentioned, the request will be ignored 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7540 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-02 12:42:00 +00:00
sbinnie c2df30f057 Changed turbo_spectrum (TDDFPT) so that it now takes its constants from constants module. Added EVTONM and RYTONM to constants module defined using NIST values. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7518 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-23 14:18:45 +00:00
giannozz 3d7f2a1c68 Compilation problem after recent task group changes - check removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7442 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-26 12:28:21 +00:00
obm 0ac72fcd25 Nasty bug preventing restart 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7414 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-18 13:25:13 +00:00
obm a73dcadf1a incomplete file corrected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7387 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-07 13:23:25 +00:00
obm 45f3de2b50 1)XLF compiler handling write statement in an unexpected problem fixed (again, 
does anyone know how to test xlf compilers in a non-ibm machine? Or better yet
do we have access to one (even obsolote) ibm machine for such tests as
developers?)
2)Somehow my personal modifications to make.sys in examples got pushed into cvs
it was already corrected (thanks), I just added some comments.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7386 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-07 12:56:45 +00:00
giannozz 3ee0e520b6 More variable unification: module gvecs and gsmooth merged (new name: gvecs), 
module gvect, gvecp, reciprocal_vectors merged (new name: gvect)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7348 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-24 10:19:22 +00:00
giannozz f721bfb619 Bad changes slipped in yesterday's commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7345 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-23 07:33:00 +00:00
giannozz df160c95f3 Variable ecutwfc moved from "gvect" to "wvfct" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7341 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-22 21:44:25 +00:00
obm d90d7c4cb9 Update of CH4-PR example due to new changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7328 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 13:58:57 +00:00
obm 2bcc009015 SiH4 Reference update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7327 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 13:49:26 +00:00
obm a35dc07971 CH4 Example reference correction 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7326 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 13:48:22 +00:00
obm d93f791b5a Although strickly a serial code, the tddfpt pp now can be called using mpirun 
with any number of cpus threads whatnot. A simple warning message warns the
user that all those will go to waste under a mpi_barrier.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7325 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 13:47:44 +00:00
obm e7e86daf5e Last minute non-critical touches to TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7324 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 12:07:11 +00:00
obm c8ccfdfcea beta_gamma_z_prefix in second stage now optional 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7310 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-15 18:44:54 +00:00
obm 6c17c6960f XLF bug fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7306 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-14 11:35:39 +00:00
obm acaf139724 charge_response =1 and =2 swapped 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7292 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-09 14:38:54 +00:00
obm 3d37625e9d lr_post is no longer requested unless charge response is 2 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7291 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-09 09:18:35 +00:00
obm a42e889c70 Units and output convention fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7290 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-08 11:28:32 +00:00
giannozz 473a19205a All references to EE/ subdirectory and to libraries in Multigrid/ removed. 
Calls to variables and routines in EE/ commented, for the time being.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-18 15:49:00 +00:00
giannozz 08d96590f9 More merge of grid dimensions: 
1) variables nrxx, nr[123][x] moved from gvect to grid_dimensions
2) when the FFT descriptor, fdfftp, is presewnt, values contained
   in the descriptor are used instead
Beware unintended side effects.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7167 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-26 08:28:22 +00:00
giannozz 77648909ed Variable nrxxs removed from module gvect. Either the value in module 
smooth_grid_dimensions or in dffts%nnr is used instead. Lots of changes
but nothing substantial. Beware unintended side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7164 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-24 08:05:12 +00:00
obm 56eac86fe4 Improved restart behaviour 
It was not a good idea to write restart files in wfc_dir at all.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7158 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-21 09:59:00 +00:00
obm dcbb765a82 Stupid workaround for stupid linker of IBM which is unable to solve cyclic 
dependency of rgen.f90 between QEMODS and PWOBJS


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7155 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-20 12:53:59 +00:00
obm 0629faf91f Bugfix for wfc_dir 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7141 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-13 13:13:06 +00:00
obm 6938cf2bfe TDDFPT now supports wfc_dir 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7131 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-11 14:48:53 +00:00
giannozz b41ba40564 Harmonization of FFT grid variables with CP: 
nrx1, nrx2, nrx3 => nr1x, nr2x, nr3x
  nrx1s,nrx2s,nrx3s=> nr1sx,nr2sx nr3sx


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7091 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-18 16:48:39 +00:00
obm 88e1ea34a2 TDDFPT: An example on how to calculate projection and charge response. Highly untested, written on the go. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7086 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-12 21:45:23 +00:00
giannozz 893be56652 removal of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7069 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-02 10:21:40 +00:00
giannozz 8ca288e338 More minor changes - version number changed to "> 4.2" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7051 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 13:17:07 +00:00
giannozz 9291d3d344 Ooops...something was still missing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7049 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 05:07:39 +00:00
giannozz f2f3cae392 Final cft3/cft3s => fwfft/invfft conversion 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7048 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 04:57:51 +00:00
marsamos 31bb050a09 test lock 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7047 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 04:51:24 +00:00
marsamos 0239e4215e test cvs lock 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7046 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 04:50:50 +00:00
obm 22842ec988 Mixup in sign convention. Fixed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6973 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-17 09:54:16 +00:00
obm 99b6b6e4c2 Small bugfix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6972 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-16 19:54:07 +00:00
obm 2f657be02c Some bugfixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6961 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-12 07:35:43 +00:00
obm 77a48bf1ca one more consequence of a bug 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6959 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-07 13:57:13 +00:00
obm bbbd13ea62 Different output units are now supported, bugfixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6958 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-07 13:55:12 +00:00
obm 76a1044223 An experimental procedure for dumping ppm that contain the absorbtion spectra and the perceived color. 
The procedure was inspired by the wavelength to perceived color fits presented in
http://www.physics.sfasu.edu./astro/color/spectra.html


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6957 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-05 14:07:27 +00:00
giannozz 81f9626ed5 Compilation problem in TDDFPT: add_paw_to_deeq no longer in module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6888 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-07 07:35:09 +00:00
obm 6b35637248 Live and learn: IBM XLF compilers have a different idea when storing arrays in text files 
this small patch enables inter-sytem operability


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6867 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-25 20:55:27 +00:00
giannozz 7a187311db diropn moved from PW/ into module io_files (where it belongs). davcio also 
moved into file Modules/io_files.f90 but not inside module io_files. A better
place is in flib/ in my opinion. Removed dependency of CP upon PW. Lots of
changes but ne substantial or dangerous change.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6835 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-13 11:29:12 +00:00