726db3d420
Fixed a serious bug in the path interpolator (spotted by Nicola Bonini)
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@684 c92efa57-630b-4861-b058-cf58834340f0
2004-02-27 10:33:02 +00:00
2e56d835a5
Fix for Altrix FFT
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@683 c92efa57-630b-4861-b058-cf58834340f0
2004-02-27 09:08:37 +00:00
822aac3b72
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@682 c92efa57-630b-4861-b058-cf58834340f0
2004-02-26 16:46:30 +00:00
88f90f0851
Support for SGI Altix (Martin Hilgeman) - see cpdocs/ChangeLog
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@681 c92efa57-630b-4861-b058-cf58834340f0
2004-02-26 16:26:48 +00:00
ed16640a70
start adding a paw module outside pwcom
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@680 c92efa57-630b-4861-b058-cf58834340f0
2004-02-26 15:33:58 +00:00
b893fdb844
oops ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@679 c92efa57-630b-4861-b058-cf58834340f0
2004-02-26 15:24:50 +00:00
01c6c91f11
cleanup, added check for unresolved dependencies [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@678 c92efa57-630b-4861-b058-cf58834340f0
2004-02-26 14:15:10 +00:00
c20cd8c392
Fiexd some error added in the PW/Makefile during my previous commit.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@677 c92efa57-630b-4861-b058-cf58834340f0
2004-02-26 13:48:25 +00:00
aa8c14089c
This file is no longer needed.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@676 c92efa57-630b-4861-b058-cf58834340f0
2004-02-26 11:51:47 +00:00
0224c2a9ad
wfc-extrapolation extended to all "relax" algorithms.
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Molecular Dynamics based algorithm partially rewritten:
both standard and damped MD are performed with the velocity Verlet
scheme (with or without constrains).
Renata's subroutines are used only in the framework of variable
cell.
constrain.f90 file is no longer needed: cnstrains are set in the
input file (see CONSTRAINTS CARD) with the same input format used
in FPMD. An arbitrary number of constrains can be set.
In the case of constrained relaxation the damped MD
algorithm is used instead of BFGS.
When restart_mode = "from_scratch" many reastr files are removed
from the scratch directory.
Several other modifications here and there. (C.S.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@675 c92efa57-630b-4861-b058-cf58834340f0
2004-02-26 11:50:36 +00:00
5eb515bbe8
remove setv use in symz
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@674 c92efa57-630b-4861-b058-cf58834340f0
2004-02-26 10:24:47 +00:00
7b45b89204
forget to update D3/Makefile
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MP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@673 c92efa57-630b-4861-b058-cf58834340f0
2004-02-26 09:05:21 +00:00
3f541d0d8e
Add electric field gradient calculation with PAW reconstruction
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move setv and symz to PW
MP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@672 c92efa57-630b-4861-b058-cf58834340f0
2004-02-25 15:20:28 +00:00
b0fb00f5c8
Oops, first newly introduced bug (phonon+pools again) fixed...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@671 c92efa57-630b-4861-b058-cf58834340f0
2004-02-25 14:13:49 +00:00
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
11cb02075a
merging FPMD/CPV added common subroutines
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( wave_steepest wave_verlet )
to advance wave_functions .
FPMD friction parameter for electrons gdelt substituted with frice
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@669 c92efa57-630b-4861-b058-cf58834340f0
2004-02-25 11:44:39 +00:00
55a81f9f60
correcting text for GUI
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@668 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 17:51:19 +00:00
386ac3f1fb
*** empty log message ***
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2004-02-24 16:44:30 +00:00
6881ee780a
adding install: target
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@666 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 16:38:28 +00:00
a6ca71291f
improving package tarball targets
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@665 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 16:37:25 +00:00
96fb05b18f
adding http for Tcl-related software
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@664 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 16:36:54 +00:00
10ff3aa50c
src-guib/ --> src/ change
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@663 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 16:35:47 +00:00
4177ec91fa
renaming TkPWscf.* --> PWgui.*
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@662 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 16:35:02 +00:00
10ad302ce6
udapting to src-guib/ to src/ change
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@661 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 16:33:49 +00:00
93c6ff11e7
changing --src to ../src
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@660 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 16:33:26 +00:00
2426f41548
simple enhancement
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@659 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 16:32:59 +00:00
676631f971
setting DEBUG/DEBUG_FILE to zero
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@658 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 16:32:20 +00:00
f1d0cf73d1
typo
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@657 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 16:31:51 +00:00
1a1771fd43
directory for cp.x is called CPV, not CP [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@655 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 10:48:40 +00:00
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
f722945328
uffa...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@653 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 10:19:54 +00:00
d52a7aa7eb
Makefile goes bananas (again) if some directories are missing
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@652 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 09:48:24 +00:00
41dc2e673c
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@651 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 12:32:21 +00:00
a98268f9a0
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@650 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 12:30:40 +00:00
ea8c8188cf
adding don't delete file, so that lib/ directory will
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be always checked-out
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@649 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 12:27:50 +00:00
b7d24ed8f6
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@648 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 12:19:48 +00:00
a90ace4fac
changing buttonbox labels for settings dialog
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@647 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 12:19:39 +00:00
cc7d844f82
adding initilaization (source init.itcl)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@646 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 12:16:26 +00:00
d49ab1ebed
small change
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@645 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 12:15:50 +00:00
a447bd6e7f
adding defaultPager (i.e. PWgui pager)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@644 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 12:15:10 +00:00
0f1f767182
adding defaultEditor (i.e. PWgui editor)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@643 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 12:14:43 +00:00
fcaf31c6ba
more target descriptions
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@642 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 12:13:32 +00:00
10df2cbdc3
improving file
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@641 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 12:13:07 +00:00
da4fc7c37f
adapting file for non-unix OSes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@640 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 12:12:34 +00:00
a16fa2290e
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@639 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 12:11:58 +00:00
3df9cd6216
fixing ::tclu::_tempFile_name routine to work also for MS-Windows
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@638 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 12:05:42 +00:00
8a07a0c4db
adding guib.bat file
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@637 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 12:04:48 +00:00
7c0a3b40e3
Last minute fix plus some minor improvements.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@636 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 09:36:13 +00:00
a9343d34b8
improving tempFile routine for Windows OS
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@635 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 09:32:06 +00:00
9bc313528d
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@634 c92efa57-630b-4861-b058-cf58834340f0
2004-02-23 09:31:08 +00:00
sbraccia