0a489bacb1
XSpectra re-organized. Fix compilation problems with pw/read_file
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and the new pseudo_read_mod
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8065 c92efa57-630b-4861-b058-cf58834340f0
2011-08-09 13:09:50 +00:00
070a5ff194
useless dependence with gipaw eliminated from Makefile. Some fix
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in read_file_xspectra after realspace_grid changes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8018 c92efa57-630b-4861-b058-cf58834340f0
2011-07-28 11:55:36 +00:00
41868e3a7d
Moved files from the GIPAW directory into XSpectra.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7790 c92efa57-630b-4861-b058-cf58834340f0
2011-05-17 10:24:37 +00:00
473a19205a
All references to EE/ subdirectory and to libraries in Multigrid/ removed.
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Calls to variables and routines in EE/ commented, for the time being.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
2010-11-18 15:49:00 +00:00
dd216a78ba
missing dependency
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7189 c92efa57-630b-4861-b058-cf58834340f0
2010-11-02 22:58:38 +00:00
9ac1c4ecaf
Remove dependency of XSpectra upon PP. Cleanup of calculations of dependencies
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7162 c92efa57-630b-4861-b058-cf58834340f0
2010-10-22 16:36:36 +00:00
c22a10cc2f
All makefiles simplified, make.depend updated, fixed an inconsistency in
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XSpectra coming from recent changes
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6379 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 15:21:51 +00:00
1e6b7dcfeb
Modules/environmet.o added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6188 c92efa57-630b-4861-b058-cf58834340f0
2009-11-20 17:57:45 +00:00
fcb09dd617
More initialization cleanup: clock and stack initialization moved into
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environment_start; a few useless wrappers removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6115 c92efa57-630b-4861-b058-cf58834340f0
2009-11-08 10:11:24 +00:00
cdd165beff
last changes on becp broke compilation of xspectra.
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now it compiles again.
XSpectra Examples:
example SiO2 looks fine to me...
example NiO looks fine to me...
example diamond stops for an unrelated problem (too few bands); please check
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5958 c92efa57-630b-4861-b058-cf58834340f0
2009-09-21 09:17:22 +00:00
a13cd1f18b
Misplaced routines re-placed, Makefiles updated:
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Modules/vxccg.f90 split into atomic/vxcgc.f90 and flib/radial_gradients.f90
Modules/metagga.f90 moved to flib/metagga.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5884 c92efa57-630b-4861-b058-cf58834340f0
2009-09-04 13:40:13 +00:00
5c2f8645f8
Removed SHMEM, Makefiles and make.depend updated; lenght => length ; misc
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Second attempt - for some reason the cvs on qe-forge more often than not
doesn't complete the job
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5815 c92efa57-630b-4861-b058-cf58834340f0
2009-08-04 14:36:12 +00:00
68603defdd
More references to removed files
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5744 c92efa57-630b-4861-b058-cf58834340f0
2009-07-23 12:18:36 +00:00
86186c5c7d
Small change to the installation mechanism: the list of locations for
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modules is provided by the Makefile in each subdirectory, rather than
by make.sys. No big advantage but neater solution than before
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5737 c92efa57-630b-4861-b058-cf58834340f0
2009-07-22 17:18:42 +00:00
5d89672b2d
Makefile for the new version of XSpectra
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Christos Gougoussis and Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5582 c92efa57-630b-4861-b058-cf58834340f0
2009-06-05 11:52:58 +00:00
cd8615a735
Compilation problem (wannier_new module missing)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5429 c92efa57-630b-4861-b058-cf58834340f0
2009-02-17 11:41:45 +00:00
ff9d5280f9
Removed broken link in directory bin
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xspectra.x --> ../XSpectra/xspectra.x
and not
xspectra.x --> ../Xanes/xspectra.x
Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5024 c92efa57-630b-4861-b058-cf58834340f0
2008-06-26 21:19:39 +00:00
2ff7499ae3
Initial release of the package XSpectra calculating K-edge
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X-ray absorption spectropy in materials.
The program uses GIPAW and the Lanczos method.
Working only with norm-conserving pseudopotentials (at the moment).
Authors: Christos Gougoussis, Matteo Calandra,
Ari Paavo Seitsonen and Francesco Mauri
Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5004 c92efa57-630b-4861-b058-cf58834340f0
2008-06-19 13:20:33 +00:00
marsamos