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103 Commits

Author SHA1 Message Date
cavazzon 0219a46b4c - CP clean-ups: eigr, ei1, ei2, ei3, eigrb, ... arrays 
now have the same layout (equal to the layout they have in PW)
- iotk files in Modules have been removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1801 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-14 21:08:53 +00:00
giannozz 50639d1aae NEC doesn't like ampersand at column 73 in f77 files ... (Guido) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1788 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-12 07:38:19 +00:00
giannozz 891f7206e4 Added missing copyright notice 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1732 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-21 14:26:31 +00:00
ballabio 37be000572 cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1714 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-16 11:45:27 +00:00
ballabio 765729b8b3 merged make.sys and make.rules together 
there was no reason they should be two different files
everybody must rerun configure
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1690 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 18:44:10 +00:00
giannozz 858c2af16d Missing lapack routines added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1596 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-31 10:05:59 +00:00
cavazzon 2047ff6986 - more CP90/FPMD merging 
- fix in the FPMD xc functionals wrapper


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1575 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-26 10:15:04 +00:00
cavazzon 2efa68d315 - workarounds for xlf compiler 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1562 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-15 20:07:08 +00:00
cavazzon 1733abe068 - more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation 
- some subroutine shortened and simplyfied to make compilation easy


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1559 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-15 10:53:46 +00:00
cavazzon e32ce9b074 - common xc and gga functionals subroutines for all code PW/CP/FPMD 
- Few more functionals has been added to file more_functionals.f90
  since in PW BLYP/LSDA were not implemented .
  In the same file, temporary, are stored old CP90 subroutines
  for testing purpose ( in CP functionals were vectorized!! ).
  The small program PP/xctest.f90 can be used to make a comparative
  test between new and old routines, in case someone suspect a problem
  there.
- buon anno!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1533 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-31 11:14:32 +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
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