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453 Commits

Author SHA1 Message Date
giannozz b371f3eea6 More installation tweaking 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@105 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-01 16:28:38 +00:00
cavazzon 1802a8e777 PGI --> __PGI 
Make.cp.lnx --> Make.beowulf
essl specific dgemul replaced by dgemm


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@104 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-01 15:56:00 +00:00
cavazzon 688a4348f0 - Flag -qfree=f90 moved from FFLAGS to F90FLAGS in Make.ibm and Make.ibmsp, 
we still have some fixed format source file around.
- Make.cp.aix now replaced by Make.ibm (common to all codes)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@103 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-01 10:48:56 +00:00
cavazzon c9a26b199d - configure updated to create file intel.pcl in FPMD and CPV directory 
when using machine file "pc_ifc"
- small fix for library call in cgefa


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@102 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-28 17:41:54 +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
giannozz 5542a00340 Misc. installation and doc fixes 
T3D, T3E, __CRAY => __T3E  ; PC => __LINUX


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@99 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-27 13:59:04 +00:00
cozzini 4b8edc6f84 fixed names in case construct in configure 
(Carlo&Stefano)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@98 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-27 11:01:04 +00:00
giannozz 9401532be0 Installation with Intel compiler merged: pc_ifc should install all codes 
PC => __INTEL , MKL => __MKL


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@96 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-26 21:25:31 +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
giannozz 4808f50277 Misc installation problems on SP3 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@92 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-25 09:45:09 +00:00
giannozz afb4531f8e Bug in Gamma/raman.f90 fixed 
Bug in PP/work_function.f90 fixed (sort of)
LIB, LIBS => LIBS in all Makefiles


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@91 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-24 20:53:26 +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
giannozz 9e3a2de758 Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" 
bug in io_base fixed
PARA => __PARA
cinterpolate moved into interpolate


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-21 14:57:00 +00:00
giannozz 071ccdaccc Added forgotten -D__MPI 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@83 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-18 17:16:45 +00:00
giannozz 28785fb665 Same FFTW preprocessed names in CP and PW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@82 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-17 21:16:11 +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 92b9450601 Makefiles and Make.sys files changed, 
now everywhere the linker is "LD" and the linker flags are "LDFLAGS"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@76 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 23:36:46 +00:00
giannozz bcca3163f3 Compilation error in cp fixed, some installation cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@74 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 15:25:12 +00:00
giannozz 933708eb00 Make.ibmsp updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@73 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 11:05:26 +00:00
cavazzon 3d6286d8fc Machine files for origin system updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@72 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 10:31:12 +00:00
giannozz d97bdca865 erf/erfc/gauss confusion hopefully solved 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@71 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 09:44:46 +00:00
cavazzon cce605ca4b updated Make.sys files for alpha systems 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@70 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 09:09:58 +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
giannozz 43b02bbbf0 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@62 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-11 21:52:32 +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
giannozz f3c6f33266 pseudo_dir implemented 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@60 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-11 12:48:02 +00:00
giannozz b6cab8a97a Sun, intel+linux+CP, misc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@58 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-10 14:44:51 +00:00
giannozz d852392cab module allocate, calls to mallocate, mfree removed 
pointers replaced by allocatable whenever possible


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-07 16:04:36 +00:00
cavazzon e4f791daef - small changes in Machine file for AlphaSuperCluster 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@55 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-07 15:33:13 +00:00
giannozz c81ff3fb5c *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@47 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-02 18:22:27 +00:00
giannozz ea67299117 CP + UPF bug fixed, examples updated, name cpv changed to cp, etc etc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@45 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-02 17:52:18 +00:00
giannozz daca8a5f58 cpv: added check on dimension of pseudopotential arrays, temporarily 
removed check on gamma_only, configure and cp_examples fixed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@44 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-01 12:01:35 +00:00
degironc 7377c5877f last (but not least) minute changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@37 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 12:33:16 +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
cavazzon 0c3055d859 - Settings for CINECA and ICTP Beowulfs 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@25 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-27 17:06:35 +00:00
cavazzon b9dfe6f137 - small fix for system with FFTW 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@24 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-27 16:43:53 +00:00
cavazzon 15dd1c757c - many small changes ( comments and standartd output layout ) 
- some new pseudo
- some new cp_examples
- NEW shared module constants, this is the merge of FPMD and PW constants module
- NEW fpmd2upf pseudo converter (from fpmd format to upf )

carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@22 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-26 22:39:33 +00:00
giannozz c9436b394c Manual added and (partially) updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@21 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-26 18:25:59 +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 127cd0e6a4 Misc. changes to installation files 
small change in input.f90 to allow use of debugger
Do not (yet) use UPF format to write PPs in restart file:
other types of PP will not work
Example added, example documentation and PP in UPF format updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@19 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-24 18:28:58 +00:00
cavazzon 00f576f3db - module files self-dependencies eliminated 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@18 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-24 16:55:36 +00:00
giannozz 9bcb5f4879 Makefile for alpha, missing file adddvepsi_us.f90 added to PH 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-23 14:51:02 +00:00
cavazzon 12a458b7f1 - Make.fpmd.lnx.pgi (linux pgi installation) fixed for the new distribution 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-23 09:32:15 +00:00
cavazzon fdf6517f87 - new fast moduledep.c dependencies finder, 
now it reads two list of file only once (one for the target objects and one
  for the dependencies objects), then it generate all the dependencies
  into memory.
- shdep changed accordingly

carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-22 23:24:13 +00:00
giannozz 3e27ff0107 Problemi su origin + prova mailismo cvs nuovo - PG 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-22 16:48:56 +00:00
giannozz d89b07a22a 20 Jan 2003 Added dielectric tensor calculation with USPP 
(experimental) - AdC


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-21 15:25:13 +00:00
giannozz a7d71b9ad6 Makefiles 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-20 11:44:22 +00:00
giannozz 71f80d3e07 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-20 11:17:39 +00:00
giannozz be381d0bd0 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-20 10:47:49 +00:00
giannozz 1a85a717a3 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-20 10:11:36 +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