sbraccia
bf94d608c6
A module containing a new implementation of the BFGS minimization scheme has been
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added in Module. (see references in the code)
At present it is used in the pwneb code only (see routine NEB/move_ions).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@430 c92efa57-630b-4861-b058-cf58834340f0
2003-11-24 15:35:36 +00:00
sbraccia
8be0d235f7
CI_scheme = 'manual' implemented (an option for neb calculations).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@429 c92efa57-630b-4861-b058-cf58834340f0
2003-11-24 15:24:07 +00:00
sbraccia
d2bb118bbf
Some unused variables removed. The local variable root has been substituted
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with ionode_id.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@428 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 17:23:18 +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
4cf261a909
small cleanup [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@426 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 16:09:25 +00:00
giannozz
37d70e62b2
Fixed bug if Gamma+doublegrid
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Misc cleanup (tabulators), doc. update
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@425 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 15:20:29 +00:00
ballabio
fde53df610
added missing files to "make tar" [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@424 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 14:37:26 +00:00
profeta
562d98e0cf
add subroutines zrot, zgetrf, zgetrs, zgetf2, zlaswp to fix dependancies
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M.P.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@423 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 14:03:53 +00:00
ballabio
d97c4cf175
fixed "make veryclean"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@422 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 11:49:12 +00:00
ballabio
6175158dd0
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@421 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 11:46:37 +00:00
ballabio
4025c251fc
fixed NEB compilation problems [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@420 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 11:43:53 +00:00
ballabio
155794554e
fixed problem with ifc compiler [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@419 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 11:27:32 +00:00
ballabio
bdd5bd96ea
fixed problems with ifc compiler
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@418 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 11:24:02 +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
456e732ad1
added "all_" target for compiling really everything, useful for testing
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[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@416 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 10:44:34 +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
sbraccia
b66e182cce
Module miscellany moved from NEB to Modules. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@414 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 10:04:11 +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
3c7e4111d2
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@412 c92efa57-630b-4861-b058-cf58834340f0
2003-11-20 17:36:20 +00:00
ballabio
78d8eb8bcd
NEB/make.dep no longer needed [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@411 c92efa57-630b-4861-b058-cf58834340f0
2003-11-20 17:05:24 +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
43a28dcaac
fixed bug in "make tar" [Gerardo]
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CVS----------------------------------------------------------------------
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@409 c92efa57-630b-4861-b058-cf58834340f0
2003-11-20 16:55:51 +00:00
sbraccia
d00c75d10c
Reference to Makefile.neb removed. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@408 c92efa57-630b-4861-b058-cf58834340f0
2003-11-20 16:20:38 +00:00
ballabio
946c662510
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@407 c92efa57-630b-4861-b058-cf58834340f0
2003-11-20 13:28:10 +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
e98500b0e6
Removed unneeded #ifdef: including <time.h> is going to work everywhere
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@405 c92efa57-630b-4861-b058-cf58834340f0
2003-11-19 17:08:57 +00:00
moscac
8e19250404
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@404 c92efa57-630b-4861-b058-cf58834340f0
2003-11-19 13:08:23 +00:00
sbraccia
b3127cda0a
An IF statement (line 119) that causes an array ot of bound exception on alpha
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compiler has been modified.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@403 c92efa57-630b-4861-b058-cf58834340f0
2003-11-18 18:33:31 +00:00
sbraccia
17356543fc
A link was not created in bin/ for pwneb.x
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Fixed. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@402 c92efa57-630b-4861-b058-cf58834340f0
2003-11-18 12:20:59 +00:00
sbraccia
192a2f2930
Added support for neb.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@401 c92efa57-630b-4861-b058-cf58834340f0
2003-11-18 10:04:48 +00:00
sbraccia
4de0beae5b
Added support for neb code. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@400 c92efa57-630b-4861-b058-cf58834340f0
2003-11-17 11:52:06 +00:00
sbraccia
325209b241
Added another unit needed by neb (and eventually by other codes)
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to terminate a simulation creating an empty file "EXIT" in the
working directory.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@399 c92efa57-630b-4861-b058-cf58834340f0
2003-11-17 09:31:14 +00:00
sbraccia
87d29725af
df_ns and dv_ns types changed from complex to real.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@398 c92efa57-630b-4861-b058-cf58834340f0
2003-11-17 09:25:28 +00:00
giannozz
d49cc4fa3b
Cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@397 c92efa57-630b-4861-b058-cf58834340f0
2003-11-14 14:04:27 +00:00
giannozz
13c7c24763
Workaround for icc incompatibility
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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
giannozz
32951806bf
Workaround for ifc 7.1 internal compiler error
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@395 c92efa57-630b-4861-b058-cf58834340f0
2003-11-14 14:01:37 +00:00
ballabio
dcf56abadb
updated INSTALL to describe the new installation procedure [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@394 c92efa57-630b-4861-b058-cf58834340f0
2003-11-13 18:11:03 +00:00
ballabio
6eaa5ee520
remove config.log, config.status when "make veryclean" [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@393 c92efa57-630b-4861-b058-cf58834340f0
2003-11-13 14:18:33 +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
baa6cf6e0b
modified "make tar" so that CVS directories are left out [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@391 c92efa57-630b-4861-b058-cf58834340f0
2003-11-13 11:40:18 +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,
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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
sbraccia
f160dbb108
Units and files needed by neb has been added.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@386 c92efa57-630b-4861-b058-cf58834340f0
2003-11-12 15:03:32 +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
9c97c84c9c
Compilation problems (residual "units" modules) fixed
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Documentation and ChangeLog updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@384 c92efa57-630b-4861-b058-cf58834340f0
2003-11-10 08:30:54 +00:00
cavazzon
0e5a990287
default values for file units
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@383 c92efa57-630b-4861-b058-cf58834340f0
2003-11-09 18:37:00 +00:00
cavazzon
9ce7263953
- bug (alpha compiler) reported by Sergey has been fixed
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- module filnam in pwcom moved to io_files module
- module units in pwcom moved to io_file
From now on, all file names and their unit and attributes (i.e. reclen)
should be defined in Modules/io_files.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@382 c92efa57-630b-4861-b058-cf58834340f0
2003-11-09 18:30:08 +00:00
cavazzon
c5d8ff2f66
- unit 6 replaced by stdout in CPV
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- ^M removed from pseudo files
- wavefunctions arrais moved to module
wavefunctions_module, common to all codes
this is required to reduce duplicated subroutine
- new lapack subroutine, called from PWCOND,
added to lib/lapack.f lib/lapack_ibm.f
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@381 c92efa57-630b-4861-b058-cf58834340f0
2003-11-09 10:42:50 +00:00