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Author SHA1 Message Date
giannozz 7c4f3cf840 Documentation updated to reflect merge of Gamma and k-point versions 
variable filpun removed everywhere


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@454 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-11 11:10:03 +00:00
sbraccia 2329f56973 D3, PP, PWCOND Makefiles adapted to the new PW routines. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@453 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-10 16:42:27 +00:00
giannozz 7fcd5e1a3c NEB at gamma (NEB/pwgneb.x) is now available. 
Problem with starting_magnetization in NEB code fixed
Misc documentation updates
chdens : fixed XCRYSDENS output (Tone)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@443 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-04 11:41:08 +00:00
ballabio ff247c327d Cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-02 15:47:00 +00:00
giannozz 9c97c84c9c Compilation problems (residual "units" modules) fixed 
Documentation and ChangeLog updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@384 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-10 08:30:54 +00:00
cavazzon 9ce7263953 - bug (alpha compiler) reported by Sergey has been fixed 
- module filnam in pwcom moved to io_files module
- module units in pwcom moved to io_file

From now on, all file names and their unit and attributes (i.e. reclen)
should be defined in Modules/io_files.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@382 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-09 18:30:08 +00:00
cavazzon c5d8ff2f66 - unit 6 replaced by stdout in CPV 
- ^M removed from pseudo files
- wavefunctions arrais moved to module
  wavefunctions_module, common to all codes
  this is required to reduce duplicated subroutine
- new lapack subroutine, called from PWCOND,
  added to lib/lapack.f lib/lapack_ibm.f


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@381 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-09 10:42:50 +00:00
cavazzon 12a8b5b560 bug fix in atomic coordinate conversion 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@379 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-06 17:43:12 +00:00
sbraccia b33c2e1f64 Unit stdout (set in Modules/io_global.f90) is used to write on standard output 
instead of 6 or *.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@375 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-06 09:41:13 +00:00
giannozz e34c8c50e3 Several Gamma-specific routines merged into PW/ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@356 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-29 18:53:40 +00:00
giannozz e7b0ce982f Gamma code cleanup: becp is allocated when used and then deallocated, 
obsolete module gamma removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@353 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-29 14:05:29 +00:00
giannozz 16a32d5971 Input documentation (sort of) for projwfc 
Added template for developers' guide - please read sec.1.1


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@337 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-21 08:56:27 +00:00
giannozz dd484a9c2f PW/input.f90: lattice parameter a converted to wrong units if input 
is given as a,b,c,cos(ab),cos(ac),cos(bc) instead of celldm(:)
upftools/cpmd2upf.f90: wrong conversion due to Rydberg-Hartree mess
Minor cleanup.  Band plotting may output data in xmgr-readable format


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@327 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-08 15:55:15 +00:00
cavazzon 194b09d087 pseudopotential for example13 added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@325 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-06 07:37:27 +00:00
giannozz 1361c7ba39 misc. cleanup, postprocessing adapted to last changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@323 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 16:47:21 +00:00
cavazzon 1d34b5c0a8 non collinear spin version of PW, 
contributed by Adriano Mosca Conte,
added to the repository.
The non collinear code has required
a new module "wavefunctions" containing
"psic" and "evc", that no longer belong
to pwcom.

use: cvs update -d

there's a new example (example13), that is not
yet complete, I'm waiting for the appropriate
pseudopotential from Adriano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@322 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 14:01:11 +00:00
giannozz d44dc1ac81 Cleanup of PP routines - band plotting simplified 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@321 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 11:17:13 +00:00
giannozz 0462b8441d tics missing in band plot 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@320 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-02 16:55:39 +00:00
cavazzon cbff0f48de different modules containing filenames and directories 
substituted by common module:
Modules/io_files.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@317 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-23 14:45:12 +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
cavazzon d60b7d689b interface for wannier code modified 
for parallel execution


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@310 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-11 15:35:48 +00:00
cavazzon 296b7de4c7 interface for wannier function code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@307 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-09 13:35:18 +00:00
dalcorso 5fc5c9148f Added output_format=5 to produce output .xsf also when e1,e2,e3 are given 
in input. (In the old version it was iflag=30)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@293 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-01 14:01:42 +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
dalcorso f31f739216 Small change of format. Needed with large and negative atomic coordinates. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@285 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-20 16:19:46 +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 f4c0bdf1de PP/start_postproc.f90 cleanup. Manual updated. Some error messages clarified. 
Example for Berry phase updated (BEWARE: space needed between card and option
after last changes to input!!! K_POINT{automatic} => K_POINT {automatic} )


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@283 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-11 17:48:04 +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 1e96236fdd punch_band did not compile 
plotband: do not stop in spline interpolation for silly reasons


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@279 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-28 17:36:47 +00:00
giannozz 85162b6006 cell parameters in the case ibrav=0 back to previous convention 
(as documented in INPUT_PP). Misc. cleanup, manual updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@278 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-28 15:03:32 +00:00
cavazzon 285ca9c5db Bug fix, jumps to labels inside if blocks (from outside) are not allowed! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@277 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-25 12:26:52 +00:00
giannozz 401f236aca clean_pw cleaned 
symmetries are always applied in non-scf calculations
(with the exception of Berry-phase calculation):
use nosym=.true. to prevent generation of additional points
Example for STM added


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@274 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-23 12:18:52 +00:00
dalcorso dc79f5caa6 Bug fix: the call to latgen was not compatible with the new routine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@273 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-23 09:56:22 +00:00
cavazzon 70f5af41c5 small fix, use of prefix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@268 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-22 08:48:17 +00:00
dalcorso 62f08b789f Small changes in the control flow. Dipole printed only when computed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@265 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-21 08:29:01 +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 4698704b6c Cleanup: latgen, punch_band (algorithm for band tracing improved) 
Minor changes to bp_c_phase to avoid compiler warnings
Options for LAM MPI added (as suggested by Cangiani)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@260 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-09 09:06:23 +00:00
giannozz 61ba3c484f Please update ALL Makefiles when adding new files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@258 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-07 10:07:20 +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
dalcorso 9de24e53b5 Energy and forces with a finite electric field. 
Added the possibility to subtract the dipole field
for slab or molecule calculation.
(See  PRB 59, 12 301 (1999) and PRB 63, 205426 (2001).)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@252 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-30 14:09:05 +00:00
dalcorso d4ac74ca37 Generalizzata average.f90 in modo da poter fare medie planari sui piani che si 
ottengono tenendo fisso uno qualunque degli indici della mesh di fft.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@251 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-30 08:11:42 +00:00
cavazzon de9a865b6c subroutine latgen and volume moved to flib 
and used by all codes,
as common latgen it has been used the one contained in CPV,
sice this version solve some problems related to left-handed cell

new common module ions_base with ionic basic variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@247 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-25 12:43:25 +00:00
cavazzon 21187430a4 More common modules for grid dimensioning, 
recips.f90 moved to flib and used by all codes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@245 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-24 21:38:49 +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 d40e657e00 Minor glitches in PW/readpp.f90, PP/plotrho.f90 fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@242 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-18 14:58:40 +00:00
cavazzon 43a1d1d340 fix for new output filenames (prefix added) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@241 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-18 13:57:06 +00:00
cavazzon abf65ed610 added interface to wannier package 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@240 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-18 12:57:45 +00:00
giannozz b8c13f2a90 Minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@238 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-16 08:57:45 +00:00
giannozz 3a086b820c Installation cleanup; fftw are compiled by default 
All Makefiles updated for addition of Berry phase code
iargc, getenv, getarg preprocessed
Missing Blas/Lapack sources for pw added


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@228 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 07:43:14 +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