giannozz
4a81ed2cdc
Check for negative frequencies added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1812 c92efa57-630b-4861-b058-cf58834340f0
2005-04-18 16:44:03 +00:00
giannozz
2a4b01e46c
missing modules added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1776 c92efa57-630b-4861-b058-cf58834340f0
2005-03-30 21:36:04 +00:00
giannozz
20a64d1126
tetra should be integer (courtesy of Pascal Thibaudeau)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1754 c92efa57-630b-4861-b058-cf58834340f0
2005-03-24 14:36:53 +00:00
giannozz
28d4c570b4
Compilation problems with SGI (Pascal Thibaudeau)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1703 c92efa57-630b-4861-b058-cf58834340f0
2005-03-11 14:23:37 +00:00
ballabio
765729b8b3
merged make.sys and make.rules together
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there was no reason they should be two different files
everybody must rerun configure
[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1690 c92efa57-630b-4861-b058-cf58834340f0
2005-03-08 18:44:10 +00:00
giannozz
d82397995a
dynmat.x can read Raman results from phcg.x
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1665 c92efa57-630b-4861-b058-cf58834340f0
2005-02-24 18:12:04 +00:00
giannozz
6eea9342fb
Raman coefficients produced by phcg can be read by dynmat
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Misspells and minor corrections
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1655 c92efa57-630b-4861-b058-cf58834340f0
2005-02-23 11:18:20 +00:00
giannozz
c0dc0fc3a2
Bad default for relativistic/nonrelativistic atomic calculation
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Misc documentation updates
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1613 c92efa57-630b-4861-b058-cf58834340f0
2005-02-03 09:07:42 +00:00
degironc
0d14acc06d
When imposing hermiticity in matdyn.x and dynmat.x codes in pwtools
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routine dyndiag was actually computing the complex conjugate of
the dynamical matrix. Eigenvectors were therefore wrong, while
eigenvalues were fine. Found by Nicolas Mounet
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1581 c92efa57-630b-4861-b058-cf58834340f0
2005-01-27 10:35:05 +00:00
sbraccia
96a62192a0
Implemented a new and cleaner way of rescaling the elastic constants. Some bugs
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affecting the I/O of the restart file fixed. Added a check on the existence of
such file. Path interpolator facility updated (now it should work with all the
versions of restart files). C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1521 c92efa57-630b-4861-b058-cf58834340f0
2004-12-21 15:29:09 +00:00
degironc
a46d223957
make.depend files are gererated by configure and are therefore always seen
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as Modified by CVS. I think they should not be part of the CVS tree (SdG).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1501 c92efa57-630b-4861-b058-cf58834340f0
2004-12-10 12:12:40 +00:00
cavazzon
3b22ff0108
- FPMD/CP more merging
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- new module for merged FPMD/CP restart subroutines
- starting work on XML restart/punch (cp_restart.f90)
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1443 c92efa57-630b-4861-b058-cf58834340f0
2004-11-15 12:13:22 +00:00
giannozz
1104a4b9b3
More small Makefile fixes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1437 c92efa57-630b-4861-b058-cf58834340f0
2004-11-10 09:54:33 +00:00
ballabio
8a6525f4fe
renamed .dependencies to make.depend, added them to CVS [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1434 c92efa57-630b-4861-b058-cf58834340f0
2004-11-09 10:53:55 +00:00
giannozz
b2f1252ed0
Electron-phonon coefficient calculation should work also after a restart
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(to be tested). Makefile and ChangeLog cleanup
Per favore scrivete qualcosa nel ChangeLog quando fate qualcosa
e verificate che tutto compile quando aggiungete roba - PG
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1413 c92efa57-630b-4861-b058-cf58834340f0
2004-11-01 17:48:04 +00:00
giannozz
1648ab6bf2
Patches from Axel Kohlmayer:
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- iotk_scan in iotk_module had a mixed up 'intent' statement.
- sun ultra fire 3 compiler warnings
- cleanup in filename length (brought to 256)
- cleanup in include files
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1399 c92efa57-630b-4861-b058-cf58834340f0
2004-10-26 09:32:48 +00:00
ballabio
b170e0b4e0
added missing object [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1393 c92efa57-630b-4861-b058-cf58834340f0
2004-10-21 11:08:11 +00:00
sbraccia
a05a93b24b
matdyn.f90 q2r.f90 modified to work in a parallel environment (only the first cpu does the job).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1342 c92efa57-630b-4861-b058-cf58834340f0
2004-09-27 12:16:41 +00:00
kokalj
012f3bc4fe
updating pwi2xsf.f to support "intermediate_image" in PATH (neb,smd) calculation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1323 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 08:53:02 +00:00
giannozz
49b1bf56f5
Missing comma in format
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1274 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 17:17:07 +00:00
giannozz
1967a19d0b
More sensible variable names
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1227 c92efa57-630b-4861-b058-cf58834340f0
2004-09-03 12:56:43 +00:00
ballabio
10f3300bf8
oops... [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1219 c92efa57-630b-4861-b058-cf58834340f0
2004-09-02 17:46:55 +00:00
ballabio
7bece4b4eb
cleanup and some reorganization [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1217 c92efa57-630b-4861-b058-cf58834340f0
2004-09-02 17:07:31 +00:00
giannozz
44feec9891
Calculation of Raman cross sections
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1202 c92efa57-630b-4861-b058-cf58834340f0
2004-09-01 17:59:36 +00:00
giannozz
688873aac9
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1179 c92efa57-630b-4861-b058-cf58834340f0
2004-08-26 16:29:43 +00:00
giannozz
ace8b915bb
Misc small changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1174 c92efa57-630b-4861-b058-cf58834340f0
2004-08-26 09:33:01 +00:00
sbraccia
7227bc5362
Fixed a wrong dependency.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1137 c92efa57-630b-4861-b058-cf58834340f0
2004-08-19 16:45:35 +00:00
giannozz
9b2ddc028c
More compilation problems
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1124 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 16:22:16 +00:00
giannozz
b83d775f85
"matches" and "capital" are in flib now
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1114 c92efa57-630b-4861-b058-cf58834340f0
2004-08-17 20:03:12 +00:00
sbraccia
122c392223
Fixed some bugs in NEB. Added a new field in the neb restart file.
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To use old restart files the following gawk-script can be used:
BEGIN{ level = 0 }
{
if ( $1 == "Image:" ) {
print ;
if ( $2 > level ) {
level = $2 ;
getline ;
printf "%2s, F \n", $1 ;
}
}
else { print }
}
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1088 c92efa57-630b-4861-b058-cf58834340f0
2004-07-20 15:25:45 +00:00
sbraccia
28346d68ee
Fixed an error in the restart format.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1080 c92efa57-630b-4861-b058-cf58834340f0
2004-07-19 09:03:45 +00:00
giannozz
0f8be5da8e
indeces => indices
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1045 c92efa57-630b-4861-b058-cf58834340f0
2004-07-05 21:09:07 +00:00
giannozz
cf4129b4d2
Misc. cleanup; a few redundant routines moved to flib;
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added example for phonon DOS; version number updated to 2.1 (PG)
Please start testing and debugging the next version, i.e., this one.
Note that reference data have to be updated for all examples.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1039 c92efa57-630b-4861-b058-cf58834340f0
2004-07-02 16:24:48 +00:00
sbraccia
0caeadbd7b
Machine-dependent definitions are now contained in two different files (both in /include):
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1) f_defs.h for definitions to be included in FORTRAN files ONLY
2) c_defs.h for definitions to be included in C files ONLY
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1012 c92efa57-630b-4861-b058-cf58834340f0
2004-06-25 17:25:37 +00:00
giannozz
839d8fec7b
uffa...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1009 c92efa57-630b-4861-b058-cf58834340f0
2004-06-25 16:30:52 +00:00
giannozz
b4da6fadb8
Various T3E compilation problems
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Any kind soul replacing the calls to zgefa and zgesl with lapack calls?
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@997 c92efa57-630b-4861-b058-cf58834340f0
2004-06-25 10:12:10 +00:00
giannozz
45760a7a5f
More T3E glitches: getarg must be preprocessed
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|| instead of | in clib/cp.h
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@985 c92efa57-630b-4861-b058-cf58834340f0
2004-06-21 14:13:24 +00:00
giannozz
ee61e86345
iargc explicitely declared
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@926 c92efa57-630b-4861-b058-cf58834340f0
2004-05-28 10:29:52 +00:00
ballabio
3e444c17ea
more "program -in input" added [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@923 c92efa57-630b-4861-b058-cf58834340f0
2004-05-27 16:54:20 +00:00
kokalj
79836c8fb1
updating the program to new NEB restart-file format (tone)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@918 c92efa57-630b-4861-b058-cf58834340f0
2004-05-27 14:14:25 +00:00
giannozz
a75c83beb2
Merged noncolinear and colinear symmetries (routines sgama, irrek).
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Variable degspin removed, constant degspin=2 left.
Please check for unintended effects!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@906 c92efa57-630b-4861-b058-cf58834340f0
2004-05-21 16:19:20 +00:00
giannozz
5563bfdc66
Functions "capital" and "matches" taken out of module "parser"
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and added to flib; duplicated routines removed. Manual update.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@900 c92efa57-630b-4861-b058-cf58834340f0
2004-05-19 16:56:56 +00:00
ballabio
0349f4f7e3
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@896 c92efa57-630b-4861-b058-cf58834340f0
2004-05-18 10:34:03 +00:00
ballabio
a418503761
fixed problem with pgi [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@874 c92efa57-630b-4861-b058-cf58834340f0
2004-05-10 16:00:30 +00:00
ballabio
ceeb2a78d0
another small fix [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@857 c92efa57-630b-4861-b058-cf58834340f0
2004-05-06 11:18:09 +00:00
giannozz
e277741dc8
First steps in USPP merge between CP and PW:
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PW: nqfm => nqfx, some us variables and aainit moved to Modules/uspp.f90 (new)
CP: lx, lqx => lqmax, lix => lmaxx+1, variables moved, aainit not yet merged
invmat moved to flib/ and merged with invmat3 of CP/FPMD,
rndm and ylmr2 moved to flib/ in rranf.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@793 c92efa57-630b-4861-b058-cf58834340f0
2004-04-13 21:49:51 +00:00
giannozz
ce5b96fe77
Added support for HP Itanium machines
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@791 c92efa57-630b-4861-b058-cf58834340f0
2004-04-07 16:00:23 +00:00
giannozz
7a626aea22
Cleanup: dsum removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@762 c92efa57-630b-4861-b058-cf58834340f0
2004-04-02 13:22:33 +00:00
cavazzon
31b6ad65d4
Subroutine PW/error.f90 moved to flib/ directory,
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and linked by all codes.
Now in case of severe error, errore writes its message also to the file 'CRASH'
that is closed before aborting, this to avoid information loss in those
systems that do not flush open streams, when the code is stopped through
a call to MPI_ABORT
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@750 c92efa57-630b-4861-b058-cf58834340f0
2004-03-27 23:54:17 +00:00
ballabio
39de03c63f
cleanup in Makefiles
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changed name of PWNC/pw.x to PWNC/pwnc.x [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@729 c92efa57-630b-4861-b058-cf58834340f0
2004-03-16 14:47:58 +00:00