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Author SHA1 Message Date
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
degironc 5c5a3b4826 13 Dec 2004 sph_bes.f90 in flib was incorrect for some high value of l (SdG) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1505 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-13 13:11:22 +00:00
degironc a46d223957 make.depend files are gererated by configure and are therefore always seen 
as Modified by CVS. I think they should not be part of the CVS tree (SdG).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1501 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-10 12:12:40 +00:00
cavazzon 95be051359 - sph_bes.f90 fix for parallel compilation 
- input.f90 workaround for xlf internal compiler error


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1470 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-24 12:01:21 +00:00
cavazzon 962d506e30 - XML like restart for CP/FPMD (almost completed) 
see file Modules/cp_restart.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1456 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-18 23:26:26 +00:00
sbraccia d073595767 Further cleanup of bessel functions. sph_besr moved from atomic to flib. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1453 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-17 13:35:03 +00:00
sbraccia 36c6f48b0f Cleanup of spherical bessel functions. 
Added a routine to compute the derivativs of spherical bessel functions (used by calc_btq).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1450 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-17 12:05:53 +00:00
sbraccia e4418ea8f6 Some non-declared variables explicitly declared. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1446 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-16 12:59:18 +00:00
cavazzon 3b22ff0108 - FPMD/CP more merging 
- new module for merged FPMD/CP restart subroutines
- starting work on XML restart/punch  (cp_restart.f90)
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1443 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-15 12:13:22 +00:00
ballabio 8a6525f4fe renamed .dependencies to make.depend, added them to CVS [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1434 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-09 10:53:55 +00:00
giannozz 1648ab6bf2 Patches from Axel Kohlmayer: 
- iotk_scan in iotk_module had a mixed up 'intent' statement.
- sun ultra fire 3 compiler warnings
- cleanup in filename length (brought to 256)
- cleanup in include files


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1399 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-26 09:32:48 +00:00
giannozz 6046a67da7 Added missing lapack for Mac OS + Atlas (Pascal Thibadeau) 
configure not yet configured to recognize "lapack_atlas"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1398 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-26 08:22:15 +00:00
giannozz 4f68d24040 more patches from Axel Kohlmeyer - see ChangeLog for complete list 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1347 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 15:05:32 +00:00
giannozz cedf634a7f Small fix by Axel for one-letter atomic symbols 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1337 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 08:27:50 +00:00
giannozz 9b7ec82c2b chdens can produce "cubefile" format (Gaussian) 
(contributed by Axel Kohlmeyer)
Version 2.1 tagged


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1322 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-20 08:37:49 +00:00
sbraccia 8ff8da31ac The error message is no longer written on /dev/stderr (on linux clusters), but only on unit *. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1197 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-01 08:59:35 +00:00
cazzato 325c16660d missing ZSYRK and ZSYR2K subroutines added to the local copy of blas 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1196 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-01 08:56:36 +00:00
giannozz 03537a5ac7 Minor mac os-x fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1154 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-23 09:47:32 +00:00
sbraccia f6758c9998 Added a check on the existence of /dev/stderr (used when _PARA and __LINUX are defined). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1139 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-20 08:52:20 +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
sbraccia 0caeadbd7b Machine-dependent definitions are now contained in two different files (both in /include): 
1) f_defs.h  for definitions to be included in FORTRAN files ONLY
   2) c_defs.h  for definitions to be included in C       files ONLY

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1012 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 17:25:37 +00:00
giannozz 61ecf7994a More T3E fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@999 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 14:23:03 +00:00
giannozz b4da6fadb8 Various T3E compilation problems 
Any kind soul replacing the calls to zgefa and zgesl with lapack calls?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@997 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 10:12:10 +00:00
giannozz ffcadc34c1 Modules becmod, rbecmod (one variable each) merged into a single module 
(with two variables...) - More USPP merge


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@954 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-12 20:37:01 +00:00
sbraccia 0e02ba9e28 Fixed a couple of ambiguities: 
flib/rranf.f90: variable irand was not initialized.
PW/v_of_rho.f90: at line 146  CALL xc( arhox, ex, ec, vx, vc )  =>  CALL xc( arhox, ex, ec, vx(1), vc(1) )
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@950 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-11 07:48:24 +00:00
dalcorso 2dc7e51528 Small changes. (a double return in ylmr2 and the error message in sph_ind). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@942 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-04 16:05:57 +00:00
giannozz 5563bfdc66 Functions "capital" and "matches" taken out of module "parser" 
and added to flib; duplicated routines removed. Manual update.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@900 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-19 16:56:56 +00:00
profeta c130600692 update lapack with routines needed by the atomic code and its dependencies: 
dgesv.f  dgetrs.f  dptsv.f  dpttrf.f  dpttrs.f  dptts2.f


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@899 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-19 15:08:48 +00:00
sbraccia 33478b08a9 Some info was written on stdout instead of "*". 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@887 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-14 13:06:32 +00:00
giannozz 0fa413cc9c Old version of dnrm2 moved out of lapack.f and replaced (in blas.f, 
where it belongs) with a version that does not contain ASSIGN


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@862 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-07 16:45:52 +00:00
ballabio eb22926786 added support for g95 
several small fixes to get it to compile [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@859 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-06 13:06:16 +00:00
cavazzon 1eec3b2f20 variable declaration 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@831 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-28 11:05:58 +00:00
cavazzon e8458367ab - bug fix, use of uninitialized variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@830 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-28 10:57:45 +00:00
sbraccia 46290cb862 Fixed a bug in the sequence of MPI calls. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@829 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-28 10:31:29 +00:00
giannozz c90e9062bd more 0:ndm => 1:ndm 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-24 11:58:24 +00:00
giannozz 0c2d41eeec dylmr2.f90 moved to flib/ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@804 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-20 14:45:00 +00:00
giannozz b34b27fe18 Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@799 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-14 15:20:32 +00:00
sbraccia 4cdbecef83 On parallel LINUX machines the error message is written opening the unit 
"0" on the /dev/stderr device (as is automatically done on AIX).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@796 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-14 08:55:15 +00:00
cavazzon 8f259a07ce - Changes in FPMD required by SIC implementation 
- simplified ionic positions management in FPMD ( many staff moved to
  Modules/ions_base.f90
- sort_gvec.f90 ( a part of ggen common to FPMD and CP )


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@794 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-13 22:30:02 +00:00
giannozz e277741dc8 First steps in USPP merge between CP and PW: 
PW: nqfm => nqfx, some us variables and aainit moved to Modules/uspp.f90 (new)
CP: lx, lqx => lqmax, lix => lmaxx+1, variables moved, aainit not yet merged
invmat moved to flib/ and merged with invmat3 of CP/FPMD,
rndm and ylmr2 moved to flib/ in rranf.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@793 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-13 21:49:51 +00:00
cavazzon 18a9b037c0 - oops! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@752 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-28 21:44:56 +00:00
cavazzon 9b67f06d87 - date_and_tim moved to flib and used by all code, 
- cleanup in clib
- tictac substituted by start_clock/stop_clock
- other cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@751 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-28 21:36:28 +00:00
cavazzon 31b6ad65d4 Subroutine PW/error.f90 moved to flib/ directory, 
and linked by all codes.
Now in case of severe error, errore writes its message also to the file 'CRASH'
that is closed before aborting, this to avoid information loss in those
systems that do not flush open streams, when the code is stopped through
a call to MPI_ABORT


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@750 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-27 23:54:17 +00:00
profeta 7b38e1c8b5 rdiaghg.f90 uses dsygvx routine which was nor present in local copy of lapack 
added + all its dependancies


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@735 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-17 12:17:46 +00:00
cavazzon 2b9008ea8a - More merging between CP and FPMD 
- some common NEB modules moved to Modules directory
  others NEB modules will be moved soon


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@687 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-29 23:30:07 +00:00
giannozz 88f90f0851 Support for SGI Altix (Martin Hilgeman) - see cpdocs/ChangeLog 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@681 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-26 16:26:48 +00:00
cavazzon 11cb02075a merging FPMD/CPV added common subroutines 
( wave_steepest wave_verlet )
to advance wave_functions .
FPMD friction parameter for electrons gdelt substituted with frice


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@669 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-25 11:44:39 +00:00
giannozz 57decddb1b Oops, zgesvd added where it is needed (together with many other routines) 
and removed where it is not


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@581 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-11 10:10:08 +00:00
giannozz 0ffbe520a7 Singular Value Decomposition used in extrapolate_wfc: 
avoids numerical instabilities (Paolo Cazzato)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@580 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-10 14:54:54 +00:00