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Author SHA1 Message Date
sbinnie 32f1e16c45 Merged espresso-BANDS into trunk. All the changes are the introduction of EXX into turboTDDFT. Some files in trunk seemed to have gained erroneous (and blank) svn:merginfo tags. These have been removed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9910 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-31 16:03:51 +00:00
sbinnie b9bc157089 turboTDDFPT Documentation updated and converted to QE standard format. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9903 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-30 15:28:28 +00:00
giannozz 13da1bb8f4 Added check to input as suggested - untested 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9672 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-27 10:13:37 +00:00
giannozz 6f7c3830d7 make.depend and scrpt generating them updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9573 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-24 14:31:17 +00:00
sbinnie 3366b68ccd Task groups enabled for turbo_tddfpt. Some limitations still exist. Only availible when using gamma tricks. Also not availible if the groundstate wavefunction includes virtual states. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9500 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-09 16:38:19 +00:00
sbinnie 097f3f1e62 Added error trap to turbo_tddfpt to catch a change in the number of band groups between pw.x and turbo_lanczos.x . 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9499 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-09 15:31:38 +00:00
sbinnie c993a5c5f4 Minor bug in TDDFPT. revc0_all mistakenly given the size of the potential grid, not the smooth grid. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9492 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-08 15:09:17 +00:00
spigafi ddbf9dda3a More flexible makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9459 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-29 13:10:19 +00:00
giannozz b9120808a1 New variable lorbm was missing in input_parameters 
make.depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9457 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-29 10:57:15 +00:00
sbinnie 41246be616 General clean-up of TDDFT routines. Some work courtesy of Iurii Timrov 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9439 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-20 09:54:04 +00:00
ccavazzoni 67f3adb4c8 - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9230 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:39:30 +00:00
giannozz a2d83d7ab7 Added ColorCalculator by Ge Xiaochuan. Not sure whether it works 
(it doesn't for me)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9083 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-15 13:31:21 +00:00
giannozz ea6348bae2 TDDFPT was not honoring ESPRESSO_TMPDIR environment variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9067 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-08 08:56:14 +00:00
giannozz c9e4a1da4f Misc minor fixes: obsolete reference to libsolvent removed; module 
"solvent" removed from dependencies; make.depend updated; cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8925 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-25 12:46:47 +00:00
sbinnie 0869941870 Removed f_defs.h from TDDFPT. Fixed one instance of cmplx() called without kind=dp. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8898 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-17 11:42:56 +00:00
sbinnie 1c8013a632 Some of the BLAS calls in TDDFPT were using mixed syntax (F90 arrays being passed to an F77 subroutine). This probably causes performance degredation and is certainly not needed. These have now been changed. The BLAS calls in lr_calc_dens have been replaced with more maintainer friendly F90 array operations. 
Thanks to Paolo Giannozzi for pointing this out.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8897 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-17 10:28:23 +00:00
sbinnie 94bc27dba4 Removed doubled zcopy call in lr_lanczos. Spotted by Kuilin Lu. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8896 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-17 09:00:48 +00:00
giannozz e918f13dff Questionable treatment of the case with |beta| very small. Modified 
upon suggestion by Kuilin Lu


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8894 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-16 13:39:19 +00:00
marsamos f5f506651f update make.depend 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8851 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-04 12:35:19 +00:00
sbinnie 2ed589a3a8 Implemented the max_seconds option in turboTDDFT. The code will now exit gracefully after a given amount of wall time has elapsed saving *all* of the Lanczos coeffs generated to that point. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8813 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-22 16:37:27 +00:00
sbinnie 0f0bb8beeb Fixed recently introduced bug in the TDDFPT/Example output checking script. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8812 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-22 16:26:25 +00:00
obm 44da73bd3b An additional example for TDDFPT. Analysis of softening in a set of degenerate bonds. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8699 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-21 13:03:32 +00:00
sbinnie a77d16bc27 Fixed check_pw.tcl for the case of EXX calculations. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8676 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-17 18:06:55 +00:00
giannozz 38e798eed7 h_psiq hack: I think it is preferrable to give to igkq the correct value 
in the external loop over k-points, rather than passing it as an argument.
Just two lines in TD-DFPT needed. Routine commutator_Hx_psi, used only by
linear-response code, moved to PHonon: no reason to have it in PW


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8659 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-15 20:31:07 +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
sbinnie dcecdc628f Bugfix for turbo_spectrum.x . components of chi_n_m now correctly labelled in output even if only a singe component is calculated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8535 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-27 12:57:49 +00:00
sbinnie 9e2645c8ad Reference output for the TDDFPT examples regenerated due to numerical differences introduced in commit 8361. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8443 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-13 16:30:22 +00:00
giannozz 2065ba3e67 Real-space calculation of S*psi moved from where it shouldn't be (inside 
iterative diagonalization) to where it should be (in the s_psi routine).
This is completely harmless for PW, but it could break TDDFPT (it 
shouldn't if the latter is properly written, though). I haven't noticed 
any major problem in TDDFPT, though


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8433 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-12 08:49:57 +00:00
marsamos c2e12b5734 dir structure for PP changed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8404 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-09 10:02:08 +00:00
marsamos 59d6818a9b PW/src PW/tools compiling makedeps updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8335 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-14 17:33:33 +00:00
sbinnie 46d7a13196 Some tidying of the input parser and setup routines in TDDFPT. Also moved all of the input sanity checks to a dedicated routine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8333 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-14 15:30:35 +00:00
sbinnie 250de74ce6 Updates print_clock_lr. Also included a call to environment_end so TDDFPT now exits in the QE way. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8274 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-22 14:19:29 +00:00
sbinnie a423663e90 Added error trap for turbo_lanczos.x if attempting to use it with a different number of processors than pw.x without wf_collect=.true. 
The previous behaviour was to blithly continue and generate garbage.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8248 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-16 14:04:48 +00:00
sbinnie 197543740b Fixed bug in turbo_lanczos.x . Restarts of polarizations other than ipol=1 or ipol=4 wern't working properly due to buggy test_restart routine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8187 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-07 14:02:41 +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
marsamos f4fc532426 changed Makefiles for dir that depends on PH 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8114 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-26 09:57:08 +00:00
marsamos 36a8527ccd small fix on TDDFPT main Makefile $@ instead of TLDEPS=all 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8064 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-09 12:28:51 +00:00
sbinnie 1deb40c8d8 Reverting commit 7984. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7985 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-17 17:56:31 +00:00
sbinnie 45bf74d61b Changed evc to pointer type to allow more efficient memory usage in TDDFPT. Results produced by PHONON and PWSCF unaffected. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7984 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-17 16:07:42 +00:00
ccavazzoni 8040dea31d - grid data structure merged with the fft data structure. 
Now all variables regarding real space grid, fft and 
  their parallelization are contained into the objects:
  dfftp (dense grid) 
  dffts (smooth grid)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7973 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-14 22:14:15 +00:00
sbinnie 22a99438d1 Commit 7961 introduced some >132 char lines in the TDDFPT code which gfortran chokes on. Lines reduced to a more reasonable length. 
TDDFPT has a large number of lines that are too long, this will be tidied in a future commit.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7967 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-11 16:43:37 +00:00
ccavazzoni 930828018e - real space grid variables (nr1, nr2, ecc...) substituted by a data type. 
Further changes will follow in order to reduce dependencies and 
  duplicate variables (especially with dfft data structure) 
  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7961 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-10 20:56:44 +00:00
marsamos 708a6b0e87 trimcheck ok inside TDDFPT. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7929 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-04 15:48:08 +00:00
marsamos f83cfca2a0 open_input_file modified to automatically detect xml. There is no nedd 
for arg -xmlinput now.
all routines calling find_free_unit or trimcheck have been
modified. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7926 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-04 15:27:16 +00:00
sbinnie fc0cd98521 Merge lr_adddvepsi_us_[gamma,k] with adddvepsi_us. Required some minor interface changes to the latter so calls in VdW and PHONON updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7909 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-25 23:39:36 +00:00
sbinnie e71624dc8a Missing mpi USE statements. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7908 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-25 23:18:08 +00:00
sbinnie d946f4f8ac Rebase of lr_dvpsi_e with respect to dvpsi_e in PHONON. Lots of duplicate/obselete code that is 
now better served by calling routines like commutator_Hx_psi. Gamma point case added to
commutator_Hx_psi to facilitate this.

Testing shows gamma point results from turbo_lanczos.x
unaffected to within machione precision by this commit. K-point version looks fine to me, but
still hasnt been extensivly tested anyway.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7907 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-25 17:56:27 +00:00
sbinnie 5ccd7cbdea Fixed small bug in k-point version of sm1_psi introduced in commit 6307. Already allocated array was having ALLOCATE called on it. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7905 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-25 13:13:05 +00:00
sbinnie 157544a171 Merged lr_cgsolve_all and cgsolve_all. Also updated TDDFPT Makefile and make.depend to reflect this and the last two commits. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7874 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-15 17:37:31 +00:00
sbinnie 7d32229920 Merging lr_ch_psi_all and ch_psi_all. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7873 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-15 15:53:33 +00:00