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Author SHA1 Message Date
giannozz cb1eb800e5 More conversion cnstants hamronization: uakbar => ry_kbar 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8281 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-26 12:48:06 +00:00
giannozz 06b0af83aa More harmonization of conversion constants 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8278 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-26 08:42:55 +00:00
giannozz b132e0edb1 harmonization of constants 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8277 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-26 08:31:52 +00:00
giannozz 8a3dd3e2af Following Gabriele's advice: printout of dispersion contribution to 
forces made similar to the other cases


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8276 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-25 18:04:15 +00:00
dalcorso 62796345d9 Small correction to previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8269 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-22 10:10:09 +00:00
dalcorso c353033aea Problem fix: PAW + vc-relax often crashes. This improves the situation but 
it is not the final solution.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8268 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-22 10:05:00 +00:00
giannozz cfce36a55f Minor step in uniformization of the uage of occupancies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8266 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-21 21:10:32 +00:00
marsamos b23b08df38 New MS2 part added to forces. Contribution from Changru Ma. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8261 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-21 11:10:31 +00:00
giannozz d235f5801f Ooops... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8258 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-18 21:47:19 +00:00
giannozz 884caf295b Some cleanup in occupations and weights: occupations from input can be used 
also for more than one k-point. Questionable usefulness but I would like to 
treat all cases in the same ways as much as possible, avoiding special cases


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8257 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-18 21:45:26 +00:00
giannozz c33f841d78 Fixed a potential problem in spin-polarized berry phase; cleanup in 
electric field (lelfield); unused routine not compiled. Electric 
field with empty bands not yet working, though; nor is berry phase
with spin, in practice


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8253 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-18 17:27:01 +00:00
giannozz 817a613bd4 oops.. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8247 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-15 14:42:59 +00:00
giannozz b0d62520e4 Berry phase calculation should now work also with empty bands. Can be 
improved, though.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8246 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-15 14:41:13 +00:00
giannozz 1156e476e9 Minor bug: disk_io='low' or 'none' wasn't working if a wavefunction file 
from a previous (incomtaible) run was found on disk


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8241 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-14 19:33:28 +00:00
giannozz 934d1e48b9 Generation of missing k-points in the IBZ is no longer performed for band 
calculations (isn't needed, was overwritten anyway). Harmonization of recent
changes introduced in k-point generation for magnetic case. Beware: there is
an additional variables in the call to "irreducible_BZ". Untested. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8239 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-13 21:43:05 +00:00
dalcorso 443a65e588 Some cleanup of a recently introduced routine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8238 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-13 16:18:24 +00:00
giannozz c4c12da903 Fixed (hopefully for good this time) problem in openmp calculations for 
paw noncollinear case


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8236 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-12 18:41:04 +00:00
dalcorso f63da8184c Fixed bug 66 lkpoint_dir + wf_collect = crash. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8234 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-08 15:57:06 +00:00
dalcorso cc23be5722 Temporary bug fix. A slower irrek is used in the noncollinear magnetic case, 
because the old one seems to be wrong in some cases when some operations
require time reversal. This solves bug number 68 indicated by Cezary Sliwa.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8231 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-08 14:28:58 +00:00
dalcorso a8b2efa281 Bug fix: A missing bcast created misterious problems with postprocessing 
and phonon codes in the parallel case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8230 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-08 13:22:29 +00:00
sbinnie 7eb1719d81 Use of vcut_spherical was essentially disabled due to two checking routines using different acceptable values for exxdiv_treatment, 'vcut_spher ' vs. 'vcut_spherical'. exx.f90 has been changed so that 'vcut_spherical' is the consistent name. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8225 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-28 15:18:56 +00:00
oliviero 6c62850fe3 Bug in the printout of dipoles and quadrupoles, that are in Hartree and not in Ry atomic units. The debye value is correct (the conversion factor is indeed Ha-->D) and the computed energy corrections were correctly converted in Ry by the use of e2. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8223 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-26 13:51:26 +00:00
giannozz b133da40d2 Added a few final deallocations - There should be no side effects, but 
I haven't tried all codes calling clean_pw (e.g. phonon)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8214 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-21 21:22:04 +00:00
giannozz 40c2aa7601 Removed all occurrences of DOS EOF - confuse the automatic search for 
dependencies


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8186 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-07 12:50:13 +00:00
brandoncwood 8c4c16878e Fixed bug in ESM with spin polarization. Parallelized ESM output routine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8182 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-06 07:06:12 +00:00
dalcorso a38bf9104e Another small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8180 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-05 08:23:19 +00:00
giannozz 098fee66f2 Added Hannu Komsa's suggestion: start exact exchange if restarting from 
wavefunctions read from file


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8178 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-04 20:05:01 +00:00
dalcorso 9ce14b703f Minor corrections. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8177 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-04 16:26:29 +00:00
oliviero 01ae4b8d9d added some keywords to the solvent module and fixed a missed change in forces when solvent is present 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8173 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-27 15:46:58 +00:00
dalcorso 9c2ca8ecd2 Bug fix: rarely used orthogonalization of atomic wavefunctions was not 
correct in the noncollinear case. (Courtesy of M. Wierzbowska)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8171 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-27 12:25:53 +00:00
giannozz f816e143cc Calculation of the ontribution to the energy from external forces moved to where all other energy contributions are calculated and printed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8142 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-04 20:37:50 +00:00
giannozz 5ca88c4122 Exotic symmetry option made explicit (see variable "skip_equivalence") 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8140 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-02 16:08:24 +00:00
giannozz 6a6b47f65a Added check for unimplemented case hybrid + noncolinear 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8122 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-30 15:53:33 +00:00
giannozz d7f5597226 Fixed recently added problem with K_POINTS crystal; added test for this case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8121 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-29 16:43:12 +00:00
sbinnie 2cd134ba07 When restarting an EXX calculation the code did not keep track of whether the EXX operator was being applied or not. 
Hence on restart both the LDA exchange and EXX operators were applied. The status of the EXX operator is now writen to data-file.xml and restart handeled properly. Thanks to SdG.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8118 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-29 10:27:21 +00:00
marsamos db2ca81972 CPV changed in dir structure. Working src, examples and tests 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8107 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-25 12:46:21 +00:00
giannozz 8ee080a618 Same as before for variable "nofrac" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8092 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-16 08:55:40 +00:00
giannozz efba1cfef3 Variables nosym and nosym_evc moved to the symetry module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8091 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-16 08:37:26 +00:00
brandoncwood 9c8fb21d65 Parallel implementation of ESM 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8090 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-16 08:10:01 +00:00
giannozz 2a122491a1 Added yet another input option use_all_frac that removes the check on 
commensurability of fractional translations with FFT grid. It is not
the default because it would break the phonon and exx in some cases


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8089 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-15 14:30:00 +00:00
giannozz 2c1c3c2bfd Minor symmetry cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8088 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-15 13:08:03 +00:00
degironc 5fcdfe429d a few changes needed for the ACFDT code that should not interfere with any 
other section.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8086 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-14 17:18:41 +00:00
marsamos 1278a44a26 NEB has new dir structure. Doc is not complete. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8078 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-12 08:29:45 +00:00
giannozz 8a537e1ef2 Fixed (once again) recently introduced bug in electric fields; removed two more 
inappropriate references to input_parameters (PLEASE DO NOT REINTRODUCE THEM);
threshold for symmetry determination of bravais lattice was very small (approx
8 digits), increased a bit to approx. 6 digits


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8077 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-11 19:35:50 +00:00
giannozz 0a30d23113 Merged a small part of the input reading between PW and CP. Beware unexpected 
side efects in parallel execution (ther shouldn't be an, though, since CP does
not work with images rigth now)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8076 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-11 14:59:43 +00:00
giannozz 2b1c3a67cf Variable cell_symmetry removed. There is still a problem with electric fields. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8072 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-11 07:06:07 +00:00
giannozz 5d8e3e5815 Yet another occurrence of removed subroutines fuxed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8069 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-10 08:02:58 +00:00
giannozz 85dabfd46c Fixed compilation problem in read_file (sorry). The solution isn't completely 
satifactory, though. Routines cubicsym and hexsym merged into a single reoutine
set_sym_bl replacing the current one: there is no need to specify whether the
lattice is "cubic" or "hexagonal". Input variable symm_type will disappear (as)
soon (as I am sure that everything works)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8068 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-10 07:18:29 +00:00
marsamos 0a489bacb1 XSpectra re-organized. Fix compilation problems with pw/read_file 
and the new pseudo_read_mod



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8065 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-09 13:09:50 +00:00
giannozz 884eb9dc05 Generation of crystal structure merged between CP and PW. Not sure it works 
in all combinations of possible cases. At least, it doesn't seem to be more
wrong than before. An undocumented option in CELL_PARAMETERS has been
documented, its behavior aligned with the expected behavior based on previous
documentation. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8063 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-08 15:44:00 +00:00
marsamos efdb0bd7c1 exx_divergence rationalized and prepared for erf_scrlen 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8062 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-08 14:37:48 +00:00
giannozz 8ccaa62027 Merged PW and CP versiobs of read_pseudo.f90. A few printouts and checks 
previously made in CP are still missing


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8057 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-07 19:37:01 +00:00
giannozz 4ca97875d3 Fixed two bugs introduced yesterday (behavior if K_POINTS card is missing, 
electric fields)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8056 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-07 13:42:59 +00:00
giannozz 97bb4f2613 Cleanup of pseudo_dir hack. Now: pseudo_dir is what was read from output; 
pseudo_dir_cur is where PP files are after a restart.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8055 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-07 07:25:02 +00:00
giannozz c9ef03d021 Verbosity control merged between PW and CP; removed undesired dependency of 
xc_vdw_DF on input_parameters


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8054 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-06 08:43:02 +00:00
giannozz 4a1c59d710 Some k-point cleanup. No warranty it works: I don't have the possibility to 
make extensive tests now. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8051 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-05 16:05:06 +00:00
giannozz 757dadfed9 Added possibility to fix atoms in variable-cell MD (using input if_pos). Not 
sure whether it works, but the way it was done before wasn't working for sure


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8046 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-04 15:34:00 +00:00
giannozz 779fad75ad Cleanup: modules energies and printout_base moved to CPV where they are used. 
The only variable used in all codes, "title", moved to a new module run_info
in Modules (it may in the furture contain more stuff).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8044 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-03 19:16:03 +00:00
sbinnie fc7eea3d66 Small syntax error in recent commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8014 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-27 13:26:08 +00:00
sbinnie 6c7d816592 pw2casino now correctly computes the total energy for wavefunctions generated using hybrid functionals. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8011 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-27 12:33:33 +00:00
sbinnie df92044fde Bugfix for pw2casino, nwordwfc is complex word length, davcio expects real word length. Calls replaced with get_buffer which expects complex word length. pw2casino total energies should now agree with pwscf total energies for any number of nodes/k-points. bwfn files produced before and after this patch will differ! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8010 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-27 12:33:29 +00:00
ccavazzoni cb96f30caf substituting the integer array containing the 
informations about the parallelization of the linear algebra operations with a data type.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8002 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-24 21:56:14 +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
oliviero 241b24b295 Restored forces with solvent after the double change of the dense grid 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7977 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-15 17:46:52 +00:00
sbinnie bc7a1207a5 Encapsulated part of the vexx routine so it can be made more general. Now the 1/|r-r'| part is calculated with a call to a seperate subroutine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7974 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-15 16:39:45 +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 e9627abe97 Some missed nrxx -> dense%nrxx causing compilation with EXX to choke. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7972 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-14 15:33:36 +00:00
giannozz 7ef57339ca Misc compilation problem in serial execution after recent changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7966 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-11 15:54:56 +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
giannozz e9c2ad24ec Finally found a nasty bug affecting in an apparently random manner the final 
scf step of a vc-relax calculation: fractional translations were multiplied by 
FFT grid dimensions and stored as integers, but the FFT grid is recalculated
in the last step. Now they are stored in crystal axis and trasformed to 
integres when needed. Note that this will not fix all potential problems
with fractional translations: only the removal of real-space symmetrization
will. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7944 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-07 07:53:00 +00:00
giannozz 4b4b144691 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7930 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-04 17:13:58 +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
giannozz 16c44b5d85 Added trigonal R with threfold axis along 111 (ibrav=-5) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7920 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-30 15:38:44 +00:00
giannozz 9a2d3dc2b5 More PAW+OpenMP glitches; it doesn't crash any longer but results for 
noncloollinear case in example 36 are not yet exactly the same 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7918 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-29 14:38:04 +00:00
ccavazzoni f1f540e92c - OpenMP bug fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7917 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-28 21:04:21 +00:00
giannozz 906e1ed6d7 fixed OpenMP crash with PAW, due to a missing variable (nspin_mag) in 
the list of shared variables (according to my poor understanding, it 
wasn't transmitted to the threads)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7916 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-28 20:57:05 +00:00
giannozz dc6d7724fc Incorrec call to "errore" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7914 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-28 14:25:07 +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
giannozz 029a21e845 "make clean" made cleaner 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7899 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-24 12:44:30 +00:00
giannozz 59c8ac8b8a Fixed-volume variable cell optimization did not work with hexagonal lattices. 
The "corrected' version is likely sub-optimal, but it shouldn't make such a
big difference in practical calculations. Subtraction of isostatic pressure 
from stress moved out of the stress subroutine. Note that the call to the 
stress routine has changed (it has an argument now; since it is called by
pwscf.f90 only, not a big deal)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7888 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-21 16:53:36 +00:00
giannozz 9a28be0f67 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7886 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-16 19:59:38 +00:00
giannozz 0a4d5a9225 ibrav=-12 (as 12 with a and c axis orthogonal) seems to work 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7882 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-16 15:43:28 +00:00
giannozz 15b5cbc3f5 Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7881 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-16 15:42:38 +00:00
giannozz 964907c889 More explicit error message 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7870 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-15 13:03:39 +00:00
giannozz 9ba301a3ba It is now possible to make a calculation even if there are no atomic charges 
in the PP file(s), The problem was that v_of_rho doesn't like zero charge in 
input, soo if charge is zero potinit sets it to uniform charge..


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7864 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-14 09:23:52 +00:00
dalcorso 6f54e99e9e Bug fix: An incorrect statement in the initialization of the magnetic/spin-orbit wavefunctions gave correct results with some compilers and NaN with gfortran. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7860 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-14 07:44:29 +00:00
giannozz ee4da6002e Option -ndiag on BGP does not behave as expected: it seems to ignore case 
-ndiag 1 (but not -ndag N) and to choose what it deems appropriate, based 
on some obscure internal criterion. Not yet sure why, but it seems related 
to scalapack (there is no problem on another machine without scalapack). 
In any case, the (il)logic of "check_para_diag" can (and should) be simplified.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7858 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-11 20:49:19 +00:00
giannozz 3b7c5810c5 Formats for time printout increased 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7856 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-11 08:07:20 +00:00
giannozz ee009df9a1 Minor cleanup: formats increased for the nat > 1000 case; documentation of 
recent bug fixes; improved (?) error message in NEB. I have removed the 
printout of gcut: it seems to me that it serves no purpose


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7855 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-10 08:35:20 +00:00
marsamos a4453b1137 & missing in forces routine that was disturbing g95 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7853 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-10 07:55:26 +00:00
dalcorso 80df30b224 Bug fix: an error in the initialization of becsum in the paw spin/orbit case 
made the convergence more difficult.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7850 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-09 16:34:48 +00:00
giannozz 2d77d75931 Formats adjusted to very large jobs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7846 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-08 20:05:12 +00:00
giannozz 015c38f45f Memory report modified to prevent ineteger overwflow in very large runs; 
plus, correct dimension of H.S matrices printed if -ndiag is used


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7845 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-08 19:35:25 +00:00
giannozz a08b044991 More consistent fix. 
May the authors of the following comment explain it?
      USE input_parameters,     ONLY : pseudo_dir
                                     ! warning, pseudo_dir in the data-file
                                     ! should always point to the original
                                     ! dir specified in the input.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7837 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-06 13:36:16 +00:00
dalcorso 27d88c828d Fix of a recently introduced bug: pseudo_dir in pw_restart had not a slash. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7836 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-06 13:16:15 +00:00
giannozz 192b4b2ad1 Check on input variable consistency displaced to where it belongs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7835 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-05 19:36:23 +00:00
giannozz 3bf3779e80 No reason to print the pseudopotential file name twice, first while reading 
and then during the summary. Slash added at the end of pseudo_dir if missing
(in the same way as for tmp_dir): no need to check for a slash at the end, or
to add one even if ot needed, all the time.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7833 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-05 08:37:47 +00:00
giannozz ef7df8146f Restored compatibility with files produced by previous versions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7831 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-02 19:06:43 +00:00
dalcorso 05d7a49112 Bug fix: A problem with the D_4h group when the matrices of the group are 
not in the same order as in the routine cubicsym. (thanks to Meenakshi Sundaram for reporting the problem).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7830 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-02 16:22:36 +00:00
marsamos c2064161cc ms2 changes in errore message. Riccardo di Meo 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7828 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-01 12:54:10 +00:00
giannozz d5244a1c9e Misc changes to dynamics: 
1) in my opinion, the Andersen thermostat was not doing what it was 
supposed to do. Not sre now it does it, though.
2) the code now performs as many dynamics steps as required in input, 
even when restarting from a previous run.
3) Random number generator further randomized to prevent repeating the
same "random" configuration


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7824 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-27 18:35:35 +00:00
kucukben 8e11175671 check for inconsistency in DFT added also for nonlocal correlation 
(in principle redundant as the check is now already made inside
set_dft_from_name).
Added an output line specifying which pseudo is being read.




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7823 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-26 12:37:10 +00:00
giannozz 4bfa7c8abb Cleanup of force routine. Like for stress, if verbosity='high' the various 
terms of the forces are reprinted (before one needed to recompile with a
preprocessing option enabled)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7816 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-23 20:33:46 +00:00
giannozz f7bc02d757 The dnagers of cut and paste... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7798 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 15:08:29 +00:00
giannozz 6c92d606a7 Yet another problem with nk1 nk2 nk3 etc: example07 wasn't working any 
longer. Not a big deal, but it must be fixed. Tentative solution: 
keep track whether new values are read in yet another logical variable,
copy new values into internal variables if so, do not if not so. I hope
this is the good time...


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7797 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 15:04:29 +00:00
giannozz 863a50a17d "a_0" renamed "alat" in printout to prevent confusion with Bohr radius 
and to be consistent with documentation (upon advice from Nicola Manini)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7793 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 11:18:28 +00:00
marsamos b077c491e5 forgot to clean patches before commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7786 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 09:39:46 +00:00
marsamos 051b652b95 deleted old GIPAW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7785 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 09:38:53 +00:00
marsamos fb29b5513e MS2 modif to setlocal Riccardo Demeo 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7771 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-12 15:55:15 +00:00
giannozz 5470ff7c9c Standard for empty character variable is ' ', not '' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7766 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-11 08:03:44 +00:00
dceresoli 99fb6283e3 LDA+U at gamma, spin polarized: I think that the routine dndtau_gamma 
needs 'ik', because wg(:,ik) are different. Please, correct me if I'm wrong.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7764 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-10 15:24:58 +00:00
dceresoli 1f56d7f527 In case you want to debug the individual contributions to the forces. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7763 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-10 09:36:24 +00:00
kucukben dff434e74d Minor bug introduced in recent bugfix: nstep replaced with nrefresh 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7758 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-07 08:07:38 +00:00
giannozz ad1c08c29b Bug in damped dynamics: hessian matrix incorrectly reset. Courtesy of Nicola Manini 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7756 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-06 16:05:13 +00:00
giannozz 77e2b3d9ec Variables nk1,nk2,nk3,k1,k2,k3, moved from tetrahedron module into module 
start_k (where they belong) and a separate file; in the phoon code they are
no longer stored into input_parameter (which must disappear from everywhere 
except input-related routines).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7751 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-05 14:25:03 +00:00
marsamos 6bcd1986b7 exx allocation problems with NEB solved. bug reported by Hannu Komsa 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7746 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-05 11:38:48 +00:00
kucukben f7c36504f1 adding missing broadcast in a recent commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7731 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-02 11:19:24 +00:00
dalcorso 694d6f8690 Bug fix: a missing broadcast in a recent commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7730 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-01 16:48:58 +00:00
giannozz ed9cb1977a Oops...exx_deallocate => deallocate_exx 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7725 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-29 07:08:12 +00:00
kucukben 82517fbc5e assume_isolated flags are stored and read on restart. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7724 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-29 07:04:39 +00:00
giannozz 7afc1f17fd Variables allocated for exact exzchange calculations are deallocated at 
the end. This should make NEB calculations with exact exchange possible
(so to speak); make.depend updated again


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7720 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 14:03:25 +00:00
riccardo 606907887b Added missing file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7716 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 11:18:05 +00:00
giannozz ced0d11655 make.depend updated - must be done every time somwthing is moved around 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7713 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 10:59:26 +00:00
riccardo f008b406f5 Removed files from PW and moved in Modules, added reference 
in funct.f90



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7711 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 09:15:55 +00:00
riccardo bc21554b27 Added the non-local (nlc) flag to the dft definition. Now PP and dft 
needs five interegers to be fully defined (all the back-compatibility
has been respected).

Added drivers and functions to implement new non-local functionals.

Added the vdw-DF2 (to test).

Fixed how shortnames are handled in input (funct.f90)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7706 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-27 15:18:18 +00:00
giannozz 4d43cb5aa7 Fixed possible crash in variable-cell calculations when the final cell volume 
is larger than the initial one - not sure it works in all cases, though


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7702 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-26 15:04:39 +00:00
oliviero 83a97fc690 Initial step towards the commit of a brand new module for continuum solvation in PW. All the modifications in the files are within 
#ifdef __SOLVENT ... #endif blocks, so no difference in the final code for the users. Modified the Makefile and PW/Makefile to 
generate a libsolvent.a library, but only in the case where a Solvent/ directory is present in the base qe directory. 
Most of the modifications are small calls to solvent subroutines, in a few cases (in the files PW/makov-payne.f90 PW/v_of_rho.f90 
and PW/gradcorr.f90 ) some PW subroutine have been "duplicated" and modified to perform tasks required by the solvent, 
but of possible general interest. Still, all these subroutines are within #ifdef __SOLVENT #endif blocks. 
To avoid confusion, in the future these subroutines may be moved to a specific solvent_utilities.f90 file to be included in the 
PW/ directory. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7691 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-21 16:12:36 +00:00
giannozz 51fc36a1b9 Fixed nasty out-of-bound error in PW/scale_h.f90, affecting variable-cell 
calculations (thanks to Cezary Sliwa who reported it). Misc cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7690 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-21 15:06:04 +00:00
marsamos f783313d6f added if(not allocated) to arrays in kernel table 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7688 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-18 06:59:59 +00:00
brandoncwood d1c9ea9211 Added subroutines for Effective Screening Medium method 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7687 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-15 19:17:09 +00:00
dceresoli 125df055bb Small workaround for GIPAW, I hope it doesn't affect other parts 
of the code. (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7685 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-14 16:58:25 +00:00
marsamos 262498944e rho%of_g(1,1) and rho%kin_g(1,1) replace with rho%of_g and rho%kin_g due 
to compilation problems with gfortran. Makefile added libpw.a in vdW_kernel_table.x
due to parallel compilation problems. Notification and solution proposed by 
Riccardo Dimeo.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7681 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-12 13:24:12 +00:00
giannozz beb1c49cb1 Questionable English 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7676 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-08 15:46:18 +00:00
giannozz b7a3376e1a The last LDA+U bug fix was not doing what it was supposed to do 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7651 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-01 10:23:19 +00:00
giannozz 0c1018cb50 Cleanup: removal of references to input_parameters and to my_image_id 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7645 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-30 19:36:55 +00:00
giannozz 2d02c77ec4 Removal of unused modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7644 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-30 19:16:24 +00:00
marsamos 26648245ab me_image replace with ionode in weights. eliminatinted obsolete me_image 
in rotate_wfc and cegterg


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7641 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-30 10:23:57 +00:00
marsamos 0d39e04efe use int_to_char in pw2casino interface, exx mp_sum on inter_image_comm commented 
dynamics with compilation -DEXX is working


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7640 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-30 10:14:34 +00:00
degironc 70c6284874 BUG FIX: 
in the lda_plus_u case, if starting_ns_eigenvalue and mixing_fixed_ns
are both defined the enforced ns occupations are the input and not
the default ones.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7638 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-29 21:27:51 +00:00
dalcorso 3fb7eeefcc Misleading error message corrected. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7635 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-29 14:08:02 +00:00
marsamos 1ea715a70f check for exx with images commented in exx.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7624 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-28 12:18:36 +00:00
giannozz 90e75439b4 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7620 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-25 18:35:26 +00:00
giannozz 61c03c6e87 Misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7619 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-25 18:27:25 +00:00
marsamos b118f3a1d1 some cleaning related to lpath and exx with images 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7617 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-25 16:39:41 +00:00
marsamos 1317623ad6 images in pwscf coherent with phonon.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7616 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-25 15:48:20 +00:00
mdt26a 27fa7d8483 Changed default value of blip_single_prec in pw2casino.f90 to .false. (so 
the orbital coefficients are written out in double precision; it may be
manually changed to .true. by the user so that single precision is used,
reducing the memory and disk requirements).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7597 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-23 12:30:24 +00:00
mdt26a 889ad0d2b0 Fixed error in pw2casino_write.f90 whereby pwfn.data files could not be produced. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7594 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-23 07:36:10 +00:00
dalcorso a137396158 Cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7593 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-22 17:45:20 +00:00
marsamos f6ebbdbab7 forcing casino_gather to true always. Requested by Mike Towler for 
simplifying the use of pw2casino together with casino.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7592 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-21 16:53:39 +00:00
marsamos 0285d027ee with cut and paste forgot & on pw2casino variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7591 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-21 10:22:57 +00:00
marsamos 7250ab3b2b prepared pwscf to run nimage times on nimage directories 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7590 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-18 13:50:58 +00:00
marsamos 76413909e9 added possibility of reading a file with name list for pw2casino. 
Some test on npool and nimage added.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7587 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-16 10:58:39 +00:00
marsamos e67b212d16 deleted write(0,*) message from pw2casino in PW dir. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7584 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-15 17:23:51 +00:00
dalcorso 9142ba14e1 Changed the internal logics of the one_atom_occupations flag. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7582 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-15 17:19:20 +00:00
dalcorso d839754fb7 In the spin-orbit magnetic case, the starting wavefunctions are initialized 
as in the scalar relativistic noncollinear case, averaging l+1/2 and l-1/2
wavefunctions. This should be a good starting point when magnetism is
much larger than spin-orbit. A new input variable, starting_spin_angle,
is introduced to start with spin-angle functions as before.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7580 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-15 16:56:08 +00:00
marsamos b52e8c3437 added pw2blip, pw2casino_write to PW dir. add driver routine pw2casino. 
pwscf.f90 call pw2casino. Makefile and make.depend chaged accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7578 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-15 15:17:03 +00:00
marsamos 988c530811 change outdir with tmp_dir for plugin_initializtion in PW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7573 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-11 15:09:57 +00:00
sbinnie 2d85ad6ad5 Added adaptive convergence threshold to the DFT like SCF cycles when performing an EXX calculation. conv_thr_init sets the inital convergence threshold used for the first two SCF cycles, then after that the threshold is set at conv_thr_multi * dexx each time V_exx is updated, untill the threshold is >= conv_thr. adaptive_thr turns this behaviour on or off. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7570 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-11 13:45:04 +00:00
giannozz 611dc9ee19 Part of a comment had been lost, remaining part was meaningless 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7567 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-10 18:33:28 +00:00
dalcorso e262f7e30e Small bug fix. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7566 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-10 17:35:05 +00:00
giannozz 8fe0cd8852 Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7556 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-08 16:13:09 +00:00
giannozz 21852090b6 Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7555 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-08 15:51:43 +00:00
giannozz 6620745773 Subroutine re-written in a less clumsy way; potential out-of-bound error in the 
non-colinear, fixed-occupancies case (which likely doesn't work anyway).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7552 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-07 11:02:48 +00:00
giannozz d5a4b5c192 tetrahedra + noncolinear spin fixed, courtesy of Yurii Timrov 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7551 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-07 10:54:10 +00:00
degironc 02847bdfd8 a better treatmnet of the cell stopping criterion in vcrelax with bfgs. 
NOW it stops when any stress error component (in cartesian coordinates)
is less than cell_tresh
sdg+ekb


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7548 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-06 05:44:29 +00:00
degironc 43284f9ee4 bug fix in the vdw contribution to vtxc: integration requires rho_valence 
and not rho_total. this fixes stress calculation in the case with vdw+nlcc
(or vdw+pa). energy and forces were already correct.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7547 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-05 18:31:28 +00:00
giannozz 15e2b55f94 Tetrahedra in noncolinear case - stil not working but this change is 
needed anyway


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7542 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-04 08:22:09 +00:00
giannozz 68e18a1e4e Berry phase calculation implemented for LSDA and fixed occupancies, 
courtesy of Andrei Malashevich. Untested.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7536 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-01 09:19:16 +00:00
dalcorso 15e908187a Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7533 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-28 15:04:50 +00:00
ccavazzoni c96f48a629 - communicator passed as imput parameter to xml I/O subroutines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7526 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-27 18:13:30 +00:00
giannozz f58f7ad1dd Minor cleanup in xml data file, minor pw-cp merge (calculation of number 
of atomic wavefunctions), minor documentation updates and corrections


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7507 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-17 21:27:28 +00:00
giannozz c12aaf41ac More attempts to clean up the magnetization mess: 
- i_cons=5 case removed everywhere
- B field is stored in bfield and not in strange places
- starting_magnetization is checked only in absence of constraints.
  Note that when starting_magnetization is used for constraints on
  atomic magnetization, it is no longer brought between -1 and +1.
  Not sure about the imploications of this change.
Everything should work but nothing has been tested.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7497 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-13 20:33:35 +00:00
giannozz e4ce86b8a1 One more attempt to clean up the mess with magnetism: constraint "total" 
for magnetization removed for LSDA. "tot_magnetization" already does the job.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7496 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-13 20:04:28 +00:00
giannozz 807820049d Check on starting magnetization executed only when really needed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7491 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-13 14:16:36 +00:00
ccavazzoni 9cf1e7be53 - removing the dependency of "fft" modules from mp_global, 
now all the variables required for fft communication are contained
  in the fft data structure


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7489 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-13 10:55:31 +00:00
riccardo 4d10d94165 Vdw table now handled as PP are. The table is copied in the ".save" dir 
and then re-initialized from the ".save" dir after restart or when a
post processing calls pw_restart. cp_restart modified to respect the new
write_xc call.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7484 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-09 11:03:38 +00:00
dalcorso ee90ffe31b Bug fix: a bug correction introduced another bug. It decreased the accuracy of 
PAW calculations in particular cases. Bug present only in cvs version since May 2010.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7483 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-08 13:47:34 +00:00
giannozz 3d5bde9ba3 Re-introduced possibility to add an external magnetic field (variable 
B_field) - undocumented


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7480 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-04 12:17:42 +00:00
degironc 2994b9e093 not properly itialized arrays q0, q0_drho, q0_dgradrho were producing NaN 
in vdW_DF energy term when too many processors were used.
SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7475 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-04 09:08:42 +00:00
degironc fcc485250b xc_vdW_DF modified so that it is possible to perform the density and potential 
gradients needed by the non-local vdW_DF functional using FFT, analogously
to the GGA case.
#ifdef FFTGRADIENT precompilation flag added.
If FFTGRADIENT is undefined (the current setting) gradients are computed in
real space according to the original version, otherwise the FFT algorithm
is used.

in the example derctory two references are given:
- reference_R for the gradient computed in real space (original)
- reference_G for the gradient computed in reciprocal space (FFT)

run_example_delta_scf is a script that performs total energy calculations
of slightly expanded/contracted cells that allow to verify the calculated
pressure with the numerical derivative.

SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7469 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-02 15:27:05 +00:00
riccardo 97361f4a84 Small correction on the thetas_to_uk subroutine, removed an erroneous 
conjugate.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7464 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-01 09:55:21 +00:00
giannozz ff3aca7941 Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7460 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-31 15:37:47 +00:00
riccardo 815a1d0edc Gamma point calculation working, energy, potential and stress. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7455 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-28 15:04:19 +00:00
marsamos 0acf94f75b check_writable have been eliminated from check in setup and iosys. Now 
parallel_mkdir try to create dir if existent nothing is done.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7445 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 10:14:21 +00:00
ccavazzoni b21befe7aa - task groups variables moved inside fft_type 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7439 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 18:12:50 +00:00
giannozz 86871e5b2b Obsolete eelib dependencies, and eelib themself, removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7437 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 16:34:41 +00:00
giannozz f2a15f2747 make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7436 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 16:14:41 +00:00
ccavazzoni cdd884bf1c - eliminated module task groups (subroutines moved to fft modules) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7434 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-22 18:58:53 +00:00
giannozz d0d80ddee2 check_para_diag: one of the checks on max allowed number of processors in 
ortho group was not correct, the other one was not needed; cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7422 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-19 21:14:59 +00:00
marsamos fc2758d441 argument xmlinput eliminated from iosys. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7411 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-18 11:35:44 +00:00
giannozz 5438b489fa Startup routines mp_start and mp_env merged into one 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7409 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-17 21:05:54 +00:00
marsamos 74e92ca083 small cleanup in iosys and stop_run 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7406 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-17 16:57:04 +00:00
ccavazzoni 2184b5e29f - communicator passed as input to gvec init subs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7403 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-16 08:47:47 +00:00
marsamos 907a0f511f moved deallocate_input-parameters from stop_run to iosys 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7395 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-10 17:09:01 +00:00
marsamos 998b4e02c3 deallocate_input_parameters now called from iosys. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7394 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-10 17:08:31 +00:00
giannozz aa748dc6a8 After last changes, erroneous call to errore (even more than before) 
VS: ----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7389 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-08 13:45:38 +00:00
giannozz a3f0e8f344 Not sure why this file hasn't been removed in earlier commit, but it 
should have


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7385 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 16:06:36 +00:00
giannozz 59617dd793 Almost final merge of G-vector generation between PW and CP: 
- Grid dimensions for both dense and smooth grids are in Modules/griddim.f90
- Variables describing  G vectors and their mapping onto FFT grids (both
  dense and smooth) are in Modules/recvec.f90
- FFT descriptors are defined in Modules/fft_types.f90
- Variables describing G-vector distribution across processors are
  contained in Modules/stick_base.f90
- Distribution across processors of G vectors in sticks and planes
  is performed in Modules/stick_set.f90, routine pstickset, which
  also initializes FFT descriptors
- G vectors and their mapping onto FFT grids are calculated in
  Modules/recvec_subs.f90 (routine ggen: a modified version of PW one,
  replacing the CP one ggencp)
Testing is very limited but given the kind of modifications there should
be no major problem, I hope.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7384 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 16:04:54 +00:00
giannozz 051cb2e828 Subroutines gen_us_dij and gen_us_vkb0, apparently used only in pw2gw, 
appended to PP/pw2gw.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7383 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 14:37:38 +00:00