ballabio
f7784bbfbf
added check for MKL 7.0 [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@814 c92efa57-630b-4861-b058-cf58834340f0
2004-04-23 15:54:00 +00:00
ballabio
ef2937f3b0
Removed checks on sizes of types [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@813 c92efa57-630b-4861-b058-cf58834340f0
2004-04-22 16:04:35 +00:00
giannozz
5b74c1aa22
Cleanup: integer conversion to real performed with "dble" everywhere
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minor things here and there
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@765 c92efa57-630b-4861-b058-cf58834340f0
2004-04-03 13:24:17 +00:00
ballabio
7241650dee
added support for Itanium/Intel compiler [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@739 c92efa57-630b-4861-b058-cf58834340f0
2004-03-19 15:01:49 +00:00
ballabio
f0c6e88b31
Added --disable-parallel and --disable-shared flags [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@670 c92efa57-630b-4861-b058-cf58834340f0
2004-02-25 13:59:47 +00:00
ballabio
eae2d2aab9
small bug fix for alpha [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@654 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 10:41:58 +00:00
ballabio
005818ee70
added settings for alpha machines, contributed by Guido Roma [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@626 c92efa57-630b-4861-b058-cf58834340f0
2004-02-19 16:06:36 +00:00
ballabio
e37a462e6e
bug fixed, couldn't find blas sometimes [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@625 c92efa57-630b-4861-b058-cf58834340f0
2004-02-19 14:51:23 +00:00
ballabio
5c05d7f917
removed TOPDIR from make.sys, using .. instead [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@611 c92efa57-630b-4861-b058-cf58834340f0
2004-02-18 10:35:30 +00:00
ballabio
b07aed3ead
bug fix [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@610 c92efa57-630b-4861-b058-cf58834340f0
2004-02-18 09:28:06 +00:00
ballabio
281c81e064
small bug fixes [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@609 c92efa57-630b-4861-b058-cf58834340f0
2004-02-17 14:28:38 +00:00
ballabio
72e252f201
This may be the final version for 2.0 [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@606 c92efa57-630b-4861-b058-cf58834340f0
2004-02-16 19:00:41 +00:00
ballabio
1a3d92603f
small enhancements [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@605 c92efa57-630b-4861-b058-cf58834340f0
2004-02-16 17:30:59 +00:00
ballabio
4a794220d7
forgot to run autoconf [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@602 c92efa57-630b-4861-b058-cf58834340f0
2004-02-16 10:58:35 +00:00
ballabio
f76e5c92a1
using LIBDIRS to search for libraries [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@582 c92efa57-630b-4861-b058-cf58834340f0
2004-02-11 10:50:03 +00:00
giannozz
1286ba43d1
Documentation updated, some changes to output in dynamics and in summary
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as requested by Tone - examples updated with the exception of example12
(please verify if they are ok). Version number updated to 2.0 .
configure => configure.old, configure.new => configure
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@553 c92efa57-630b-4861-b058-cf58834340f0
2004-02-03 12:08:55 +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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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