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54 Commits

Author SHA1 Message Date
giannozz c0dc0fc3a2 Bad default for relativistic/nonrelativistic atomic calculation 
Misc documentation updates


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1613 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-03 09:07:42 +00:00
giannozz c015af1f3c All mentions of obsolete directory PWNC/ removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1542 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-05 17:23:07 +00:00
giannozz a925df0b01 ifort 8.1 doesn't like large automatic arrays 
Several of them replaced by allocatable arrays in Raman


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1532 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-22 18:34:37 +00:00
giannozz 0998224913 Misc minor fixes from Axel Kohlmeyer 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1516 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-20 10:04:00 +00:00
giannozz 62b462d62c Small bug in readfile_config when restarting without a "*.save" file 
(courtesy of Fernando Reboredo)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1510 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-14 16:18:42 +00:00
giannozz 6b6df612dd Memory leak in Raman code fixed 
TODO list updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1455 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-18 14:47:19 +00:00
giannozz 20013fd024 Print correct CPU time for runs of more than 100h (PG) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1396 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-25 16:40:56 +00:00
giannozz 358bdea756 Sun compilation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1356 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-28 10:04:25 +00:00
giannozz da9007805a "make tar" was not saving atomic_doc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1332 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-23 12:24:03 +00:00
giannozz a47030ad32 Final (?) documentation changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1291 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-15 14:22:51 +00:00
giannozz 4015f20b78 par2.x => fpmd.x ; update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1251 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-08 08:31:21 +00:00
giannozz e9fb1facae Documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1188 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-27 14:23:09 +00:00
giannozz f17501572d Support for mac-osx added (contributed by Pascal Thibaudeau) 
Extensive documentation update and reshuffling : pwdocs and cpdocs merged
into Doc


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1104 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-09 16:35:51 +00:00
giannozz cf4129b4d2 Misc. cleanup; a few redundant routines moved to flib; 
added example for phonon DOS; version number updated to 2.1 (PG)

Please start testing and debugging the next version, i.e., this one.
Note that reference data have to be updated for all examples.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1039 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-02 16:24:48 +00:00
giannozz 68b075c1ae Cleanup: pwcom no longer used in PP/ 
qgm is now a local variable as it should be


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@867 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-08 10:24:24 +00:00
giannozz 150ae509f3 more pseudopotential cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@824 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-27 13:44:55 +00:00
giannozz 5b74c1aa22 Cleanup: integer conversion to real performed with "dble" everywhere 
minor things here and there


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@765 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-03 13:24:17 +00:00
giannozz a97a4c84cd Excessive check in PP/punch_plot.f90 if gamma_only (Antonio Tilocca) 
PLEASE VERIFY!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@693 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-04 10:27:11 +00:00
giannozz 420c6b2cf9 Another fix for Berry Phase calculation with low symmetry 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@615 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-18 16:14:38 +00:00
giannozz 998447acc8 check_constrain weirdness fixed - maybe 
Misc documentation updates
F77 syntax for dist.f


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@607 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-17 09:44:28 +00:00
giannozz 615bc403ff Examples updated, misc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@566 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-06 10:37:30 +00:00
giannozz 1286ba43d1 Documentation updated, some changes to output in dynamics and in summary 
as requested by Tone - examples updated with the exception of example12
(please verify if they are ok). Version number updated to 2.0 .
configure => configure.old, configure.new => configure


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@553 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 12:08:55 +00:00
giannozz 0b1a5c9fd8 Extensive module cleanup: DP moved from wrong place (parameters) to the 
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 15:08:03 +00:00
giannozz 84cadfe3f0 Cell parameters written on output for variable-cell dynamics 
as requested by Tone - Misc cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@509 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 17:01:35 +00:00
sbraccia 174f76a0ec Some new "TODO" have been added (for the pwscf code). NEB removed from the TODO list. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@496 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-20 15:52:44 +00:00
giannozz 376f7880a3 option -D__LAM was not working in same cases (Michele) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@348 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 18:15:32 +00:00
giannozz c67ca51067 minor things: "external ::", examples for noncolinear case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@341 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 08:05:14 +00:00
giannozz bba38fd761 bfgs modified to work with arbitrary components of the atomic positions 
kept fixed (Carlo Sbraccia)
"Total force" now prints a more sensible quantity:
\sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)|
Cleanup in several routines and in modules.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-16 16:30:12 +00:00
giannozz ce8515b1be many calls to "setv" replaced by f90 assignements 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@314 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-17 21:50:03 +00:00
giannozz 4bbeecabd5 Added consistency check for DFT read from PP files. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@306 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-09 10:10:13 +00:00
giannozz b13d6feaf1 Minor details 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@294 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-01 17:06:02 +00:00
giannozz d0706224d4 Version number centralized in Modules/version.f90, updated to 1.3.0 
Auxiliary programs in pwtools/: equation of state (ev.x),
distances/angles (dist.x), k-point generation (kpoints.x).
D3 fixes (maybe). Misc cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@291 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-29 17:15:25 +00:00
giannozz 7c657dc0ff punch_band.f90 works in parallel. Misc cleanup. "aceived" => "achieved" 
nelec, nelup, neldw may be real (PW only: CP, FPMD to be verified)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@284 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-20 16:16:26 +00:00
giannozz 0cd76c7b27 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@280 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-29 17:38:08 +00:00
giannozz 545a48b5d2 Fixed recently introduced memory leak, some cleanup, 
removed useless "include mpif.h"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@266 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-21 13:35:53 +00:00
giannozz 6b9b7b9725 Atomic positions are written in a relaxation run in input units 
The unit cell can be given using crystallographic parameters a, b, c,
(all in A), cosab cosac, cosbc .  Misc. cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@263 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-11 15:16:00 +00:00
giannozz 7f479705f9 - CP : calls to "sph_bes" fixed, variable-cell is working again 
- PW : examples for conjugate gradient diagonalization


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@255 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-01 15:00:30 +00:00
giannozz 854a981c66 Compilation problem in CP + minor things 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@248 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-25 17:29:12 +00:00
giannozz a8bbb6a06a PW/startup.f90: longer character variable np needed 
Band extraction moved out of PP/pp.x, into PP/bands.x
Band plotting program (PP/plotband.f90) added
Misc corrections


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@244 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-20 15:30:55 +00:00
giannozz 8e51ff7379 In cinitcgg, the array e must be dimensioned e(nbnd), not e(nstart) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@235 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-13 07:19:54 +00:00
giannozz 1d7e5f79e5 Misc minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@224 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-03 12:44:03 +00:00
degironc 6eabd7d44a TODO list updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@222 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-01 15:31:31 +00:00
giannozz 74b714b4e4 memory estimator should work for parallel machines as well 
updates to manual


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@221 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-29 16:08:29 +00:00
giannozz d924a7458f Bug in diropn: tmp file name too short 
startup: more general mechanism too catch npool
(both contributed by Serguei Patchkovskii)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@220 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-29 09:19:18 +00:00
giannozz a48e8a85ec Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@219 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-28 14:53:30 +00:00
giannozz c511ef1c70 CP: some cleanup for occupancy and empty state calculation 
PW:  some cleanup in c_bands, timing, documentation
     removed obsolete "scf in/out correction"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@214 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-19 17:46:44 +00:00
giannozz b493bc2f91 PP/chdens.f90 rewritten, different input 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@206 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-08 15:59:00 +00:00
giannozz 5772acd872 Some cleanup in ggen, __OLD_GGEN stuff removed, 
same code (almost) for PW and Gamma versions
version number updated,  manual updated
Lahey installation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@203 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-05 16:10:51 +00:00
giannozz 417c54df9f More FFT restructuring (CC). Updates to manual. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@188 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-25 08:36:45 +00:00
giannozz 126d78de8a FFT : Cern fft, option NOPENCILS removed 
Make.ibmsp modified to work without modifications for all codes
Misc minor changes. Initialization to zero added to regterg as well


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@179 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-22 19:34:27 +00:00