scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
11,893 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

125 Commits

Author SHA1 Message Date
giannozz 13c7c24763 Workaround for icc incompatibility 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@396 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-14 14:02:35 +00:00
sbraccia 328cc81a47 c_mkdir.c modified to be "underscore independent" 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@370 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-05 16:32:09 +00:00
sbraccia 83c269e706 Added a wrapper to the libc function mkdir() (clib/c_mkdir.c) 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@369 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-05 15:56:03 +00:00
giannozz 68d5d51797 changes for HP PA-Risc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@324 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 17:30:09 +00:00
giannozz 50721c74a0 more Nec fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@303 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-08 08:01:14 +00:00
cavazzon 534f1a5db5 FPMD berry_phase and polarizability made shareable by other codes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@262 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-10 16:59:11 +00:00
giannozz 6dc987f2fe Yet another line continuation problem in bp_c_phase.f90 (with ifc) 
DEC __QSW TRU64 => __ALPHA for Alpha machines (with OSF/Tru64 or
whatever it is called now: any Alpha Linux around?)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@232 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 11:23:17 +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
cavazzon 07c97593b8 - cleanup 
- serial code sticks enabled with fftw to (then we should check when
  it is worth to use them, in most cases seems convenient)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@197 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-01 22:47:53 +00:00
cavazzon 4831aaabac FPMD: 
cleaning + removing of redundant files ( now in Modules )
  now FPMD rely entirely on Module/fft_scalar and Module/fft_base

CPV:
  fft drivers, in the parallel case, now rely entirely on fft_scalar
  CPV depends on FFTW only through fft_scalar which in turn calls
  the wrappers contained in clib/fft_sticks, in other words CPV and
  FPMD are now completely isolated from FFTW primitives.

PW:
  clocks.f90  moved to Modules
  scnds.f90   moved to flib

  When __AIX is defined PW now uses Module/fft_scalar drivers too.
  For testing and debugging, usage of fft_scalar or
  cft_sp drivers can be selected, for the time being, defining or undefining the
  __FFT_MODULE_DRV macro in the cft3.f90 and cft3s.f90 files.

  fft_scatter has been moved to Module/fft_base, file PW/fft_scatter.f90
  is still there for testing and debugging


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@170 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-20 22:22:26 +00:00
cavazzon a382fc8065 All CPV and FPMD FFTW drivers moved to Modules/fft_scalars.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@169 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-19 16:39:25 +00:00
cavazzon 908a82d32e modified for compatibility with other codes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@158 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-17 22:10:24 +00:00
giannozz cb0e24eda7 File name harmonisation: 
filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs
Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-28 17:16:27 +00:00
cavazzon 0d8fb8b997 CPP macro ORIGIN and SGI changed to __ORIGIN and __SGI 
Make.origin now works for all codes, Make.cp.origin removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@95 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-25 22:45:04 +00:00
cavazzon d16e2e87f7 - AIX changed in __AIX 
- Machine file Make.ibmsp now is common to all codes,
  Make.cp.ibmsp removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@90 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-23 11:34:24 +00:00
cavazzon 036f258502 cclock patched for real time 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@87 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-21 15:50:15 +00:00
cavazzon 4455df25ab fpmd.h merged with machine.h and eliminated 
use of machine.h extended to CPV in place of compiler macro
 other minor changes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@79 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-16 15:16:33 +00:00
cavazzon e15471940a RANLIB removed, ar -> $(AR) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@78 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-16 09:41:45 +00:00
giannozz 312e17a71f FFTW, __FFTWDRV, __FFTW => __FFTW, piu' altre piccole modifiche 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@77 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-15 18:03:15 +00:00
cavazzon 6485045722 1) directory flib now contains only commons general pourpose subroutines, 
all FPMD related subs moved back to FPMD directory.
2) All Make.fpmd... merged with Make.cp... and removed.
3) "use parameter .."  added to all cft_3 subroutines .
4) hpsort.f90 erf.f90 simpson.f90 moved to flib .

everything seem to compile fine,
at least on IBM
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@67 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-13 23:10:25 +00:00
cavazzon aa8d833a4f - new common module "cell_base.f90" containing basic 
types and subroutines related to the simulation cell

carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@63 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-11 23:19:35 +00:00
giannozz e522b5ee66 Support for nec sx6 (PW) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@61 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-11 21:31:06 +00:00
cavazzon 6c205ec03a - variable gamma_only added to restart file 
- Make.fpmd.lnx.pgi compatible with cpv
- fix for PW/scnds.f90 with PGI compiler
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@27 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-27 23:07:52 +00:00
giannozz 99d3a31e2e Makefiles modified to work if some directory is missing 
INSTALL file added, pwdocs/INSTALL.obsolete obsoleted,
README worth reading, misc. cleaning


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@20 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-25 18:05:41 +00:00
giannozz ac9f2144c0 O-sesame 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-19 21:58:50 +00:00