giannozz
5a8c4a05dc
Tabs removed (again)
...
NEB/ removed from makedeps.sh
plotrho: added possibility to have contour lines of various type
A few undefined variables defined (again)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@465 c92efa57-630b-4861-b058-cf58834340f0
2004-01-05 18:11:01 +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]
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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
ballabio
6596e1983b
cleanup [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@427 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 16:39:48 +00:00
ballabio
5f18d439fb
fixed problem with xlf90/xlf77 on AIX [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@417 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 10:50:52 +00:00
ballabio
63b4a196f6
use *xlf90* instead of *xlf* on AIX [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@415 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 10:39:10 +00:00
ballabio
47c8a5dd1c
fixed problem with uppercase module names [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@413 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 09:53:37 +00:00
ballabio
02a6c34aa9
generate dependencies automatically for NEB directory [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@410 c92efa57-630b-4861-b058-cf58834340f0
2003-11-20 17:00:30 +00:00
ballabio
bce477442d
misc improvements in Makefile and configure.new [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@406 c92efa57-630b-4861-b058-cf58834340f0
2003-11-19 17:10:26 +00:00
ballabio
a3908418b6
added autoconf-based configure (file "configure.new") and related files
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[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@392 c92efa57-630b-4861-b058-cf58834340f0
2003-11-13 13:35:10 +00:00
ballabio
3b3691852f
moduledep.sh: remove temporary files [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@390 c92efa57-630b-4861-b058-cf58834340f0
2003-11-13 09:21:16 +00:00
ballabio
b5d1615628
added shell scripts makedeps.sh, moduledep.sh to replace shdep,
...
moduledep.x
placed them in main directory because when I'm finished with
autoconf-based configure, there'll be no need for an install directory
any more
[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@389 c92efa57-630b-4861-b058-cf58834340f0
2003-11-12 18:46:27 +00:00
ballabio
c610c243d8
uncomment a few lines I had commented, didn't mean to commit that
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[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@388 c92efa57-630b-4861-b058-cf58834340f0
2003-11-12 18:10:59 +00:00
ballabio
547f66246b
fixed a typo in emptystates.f90, I wonder how could it compile at all
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[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@387 c92efa57-630b-4861-b058-cf58834340f0
2003-11-12 17:54:39 +00:00
giannozz
c2b25dcd2a
some pointers converted to allocatable (Michele)
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new script to find dependencies
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@385 c92efa57-630b-4861-b058-cf58834340f0
2003-11-12 14:18:00 +00:00
giannozz
1d6e63dd5e
Doc updated, example 5 and some Make.* files corrected
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@380 c92efa57-630b-4861-b058-cf58834340f0
2003-11-07 15:08:30 +00:00
giannozz
c67ca51067
minor things: "external ::", examples for noncolinear case
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@341 c92efa57-630b-4861-b058-cf58834340f0
2003-10-28 08:05:14 +00:00
giannozz
df7dd78254
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@330 c92efa57-630b-4861-b058-cf58834340f0
2003-10-15 11:40:22 +00:00
giannozz
68d5d51797
changes for HP PA-Risc
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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
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
dalcorso
7ef3661f8b
Modified files for complex band structure and conductance calculation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@318 c92efa57-630b-4861-b058-cf58834340f0
2003-09-24 09:59:22 +00:00
giannozz
e212a3e854
Wrong coordinates written if atomic_positions='crystal'
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Errors in makefiles for cygwin and hp
Various compilation problems for t3e, alpha
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@313 c92efa57-630b-4861-b058-cf58834340f0
2003-09-17 08:36:08 +00:00
giannozz
507c2f80f5
makefile for hp pa-risc added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@311 c92efa57-630b-4861-b058-cf58834340f0
2003-09-15 11:55:02 +00:00
giannozz
c11ace308e
More NEC-SX6 fixes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@308 c92efa57-630b-4861-b058-cf58834340f0
2003-09-10 07:42:32 +00:00
giannozz
50721c74a0
more Nec fixes
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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
giannozz
2a38c06ed0
Fixes for NEC SX6 (Guido)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@302 c92efa57-630b-4861-b058-cf58834340f0
2003-09-05 13:59:42 +00:00
giannozz
5e3397521b
Example outputs updated. Manual updated.
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Added scripts from Tone, Makefile for cygwin.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@292 c92efa57-630b-4861-b058-cf58834340f0
2003-09-01 11:06:48 +00:00
cavazzon
534f1a5db5
FPMD berry_phase and polarizability made shareable by other codes
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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
4698704b6c
Cleanup: latgen, punch_band (algorithm for band tracing improved)
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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
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
giannozz
b8c13f2a90
Minor corrections
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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
6dc987f2fe
Yet another line continuation problem in bp_c_phase.f90 (with ifc)
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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
3a086b820c
Installation cleanup; fftw are compiled by default
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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
74b714b4e4
memory estimator should work for parallel machines as well
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updates to manual
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@221 c92efa57-630b-4861-b058-cf58834340f0
2003-05-29 16:08:29 +00:00
giannozz
e6eb7c8cb7
MKL problem fixed (maybe)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@208 c92efa57-630b-4861-b058-cf58834340f0
2003-05-12 12:31:34 +00:00
giannozz
5772acd872
Some cleanup in ggen, __OLD_GGEN stuff removed,
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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
giannozz
ad12101094
removed -qnosave (problem in compilation)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@196 c92efa57-630b-4861-b058-cf58834340f0
2003-04-30 08:42:07 +00:00
giannozz
126d78de8a
FFT : Cern fft, option NOPENCILS removed
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Make.ibmsp modified to work without modifications for all codes
Misc minor changes. Initialization to zero added to regterg as well
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@179 c92efa57-630b-4861-b058-cf58834340f0
2003-04-22 19:34:27 +00:00
cavazzon
71acabc344
New Machine file tested and fixed for ifc 7.0
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@161 c92efa57-630b-4861-b058-cf58834340f0
2003-04-18 08:11:58 +00:00
cavazzon
81e9693160
New machine file for beowulf
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@160 c92efa57-630b-4861-b058-cf58834340f0
2003-04-18 07:56:05 +00:00
cavazzon
c47c361862
Variables FFTW_INC_DIR and FFTW_LIB_DIR added to many machine files,
...
this will be needed to link FFTW through "C" wrappers in /clib and
to automatically detect the number of underscores.
The new machine files should be checked and possibly corrected
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@159 c92efa57-630b-4861-b058-cf58834340f0
2003-04-17 23:02:38 +00:00
giannozz
868ba9919a
Doc and install files updated (MKL problem)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@156 c92efa57-630b-4861-b058-cf58834340f0
2003-04-15 17:40:01 +00:00
giannozz
96ea2f812f
Do not restart bfgs from previous results if restart_mode='from_scratch'
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(this time correct)
BEWARE: tmp_dir => outdir in all namelists and examples
misc. cleaning
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@138 c92efa57-630b-4861-b058-cf58834340f0
2003-03-27 15:47:30 +00:00
degironc
84973267a1
minor fix to makefile
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@137 c92efa57-630b-4861-b058-cf58834340f0
2003-03-26 16:34:29 +00:00
giannozz
8fae4e4de1
fix for problem when reading local potential fixed again
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Make.pc_abs fixed, minor documentation update
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@126 c92efa57-630b-4861-b058-cf58834340f0
2003-03-19 10:48:33 +00:00
cavazzon
18a84020ef
File Make.cp.irix replaced by the common Make.irix machine file
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In CPV/Makefile FPMD/Makefile LDFLAGS now used like in PW/Makefile
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@121 c92efa57-630b-4861-b058-cf58834340f0
2003-03-12 11:18:21 +00:00
giannozz
7c0d2d8bef
"configure" bug for pc cluster and intel 6
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Make.rules_cpp => Rules.cpp, Make.rules_nocpp => Rules.nocpp
lapack_mkl.f added, __MKL removed
Make.{fujutsu,sxcross}, compile error in restart.f90 (Guido)
electrons, punch_band, plot_bands: use the same format
for reading and writing eigenvalues
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@119 c92efa57-630b-4861-b058-cf58834340f0
2003-03-10 14:49:21 +00:00
giannozz
c128a37fe2
duplicated routines in lapack removed
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Makefile in PP, PH, D3, Gamma fixed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@117 c92efa57-630b-4861-b058-cf58834340f0
2003-03-08 16:35:47 +00:00
cavazzon
3f162f79a2
Make.cp.alpha Make.cp.alphasc merged with Make.alpha Make.alphaMPI
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and removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@112 c92efa57-630b-4861-b058-cf58834340f0
2003-03-03 15:25:16 +00:00
giannozz
e890d6dc48
More t3e glitches
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@107 c92efa57-630b-4861-b058-cf58834340f0
2003-03-03 10:39:45 +00:00
giannozz
b371f3eea6
More installation tweaking
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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
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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,
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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
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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:
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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
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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
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(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
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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
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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
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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
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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
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- 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"
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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
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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
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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
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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)
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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
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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,
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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
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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
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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
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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
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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
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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,
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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 ***
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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)
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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
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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
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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
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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
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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 ***
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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
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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
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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
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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
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- 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
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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
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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 )
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- 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
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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
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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
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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
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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
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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
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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,
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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
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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
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(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
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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 ***
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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 ***
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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 ***
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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
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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