91b6ca3e71
again changes in the output [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1072 c92efa57-630b-4861-b058-cf58834340f0
2004-07-14 15:32:56 +00:00
e4c3aded3a
updates to reflect changes in output [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1071 c92efa57-630b-4861-b058-cf58834340f0
2004-07-14 15:00:53 +00:00
c63e3325a7
Other small changes in the output [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1070 c92efa57-630b-4861-b058-cf58834340f0
2004-07-14 14:58:51 +00:00
ffed0c9be2
small change in output format [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1069 c92efa57-630b-4861-b058-cf58834340f0
2004-07-14 14:23:51 +00:00
ee73ffd310
Missing file added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1068 c92efa57-630b-4861-b058-cf58834340f0
2004-07-14 13:25:27 +00:00
4155347d5f
added (partial) support for Cray X1 (contributed by Roberto Ansaloni)
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[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1067 c92efa57-630b-4861-b058-cf58834340f0
2004-07-14 10:21:04 +00:00
38275c6ccb
More cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1066 c92efa57-630b-4861-b058-cf58834340f0
2004-07-13 21:09:01 +00:00
80c4d9f38c
trivial bugfixes [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1065 c92efa57-630b-4861-b058-cf58834340f0
2004-07-13 17:36:44 +00:00
f5ea965e25
Cleanup, indentation, minor things
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1064 c92efa57-630b-4861-b058-cf58834340f0
2004-07-13 17:32:44 +00:00
486cc63546
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1063 c92efa57-630b-4861-b058-cf58834340f0
2004-07-13 17:32:22 +00:00
13fd8f2ff7
regenerated examples [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1062 c92efa57-630b-4861-b058-cf58834340f0
2004-07-13 17:06:51 +00:00
74f0035ab0
wfcpr.f90 merged into cpr.f90
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1061 c92efa57-630b-4861-b058-cf58834340f0
2004-07-12 14:46:35 +00:00
f60529dd9f
a lot of wannier staff moved to separate subroutines,
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in order to make a single file out of wfcpr.f90 and cpr.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1060 c92efa57-630b-4861-b058-cf58834340f0
2004-07-10 18:16:05 +00:00
ed40ead9a5
More cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1059 c92efa57-630b-4861-b058-cf58834340f0
2004-07-10 16:49:17 +00:00
1e271fd6f5
Tabulators removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1058 c92efa57-630b-4861-b058-cf58834340f0
2004-07-10 16:33:09 +00:00
1e3a9209e3
Removed references to nonexistent routines or variables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1057 c92efa57-630b-4861-b058-cf58834340f0
2004-07-10 16:15:26 +00:00
f33db471a1
Added ld1.x to the list of executables in bin.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1056 c92efa57-630b-4861-b058-cf58834340f0
2004-07-09 15:52:24 +00:00
5d20c661ef
Cleanup and fixes of minor errors in phonon.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1055 c92efa57-630b-4861-b058-cf58834340f0
2004-07-09 15:50:50 +00:00
37727d140b
Troullier-Martins sort of working, more cleaning
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1054 c92efa57-630b-4861-b058-cf58834340f0
2004-07-09 14:23:22 +00:00
8d40663b81
make_pointlists was not working with very strange atomic positions.
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small changes in get_locals and report_mag.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1053 c92efa57-630b-4861-b058-cf58834340f0
2004-07-09 13:40:54 +00:00
c276476b19
Pt spin-orbit pseudopotential generated with the d8s2 configuration.
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Slightly more transferable.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1052 c92efa57-630b-4861-b058-cf58834340f0
2004-07-08 15:40:07 +00:00
236867dbf3
Some obvious and needed checks were missing from phonon codes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1051 c92efa57-630b-4861-b058-cf58834340f0
2004-07-08 10:23:24 +00:00
45f757ca52
- New kind of calculation cp-wf added
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- varius fix for CP with wannier functions,
now I'm able to run Sharma examples,
but the code is still not fully tested
- fix in readpp for pseudo different from UPF
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1050 c92efa57-630b-4861-b058-cf58834340f0
2004-07-07 15:23:47 +00:00
b0e3b6aad8
- indentation, spelling
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- Troullier-Martins implementation (incomplete and untested)
- examples updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1049 c92efa57-630b-4861-b058-cf58834340f0
2004-07-06 17:21:27 +00:00
3997b10176
small bugfix [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1048 c92efa57-630b-4861-b058-cf58834340f0
2004-07-06 16:42:14 +00:00
9102734252
- some elimination of duplicated code
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- new subroutines for CP with Wannier Functions
as implemented by Manu Sharma
(not yet tested)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1047 c92efa57-630b-4861-b058-cf58834340f0
2004-07-06 15:21:25 +00:00
d6ef9f5b6a
NEB+NEC=bug (fixed)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1046 c92efa57-630b-4861-b058-cf58834340f0
2004-07-06 13:49:28 +00:00
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
17157756b5
More out-of-bounds (not serious)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1044 c92efa57-630b-4861-b058-cf58834340f0
2004-07-05 17:22:58 +00:00
1d3e0bd046
Cleanup, indentation, out-of-bound error in ascheq
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1043 c92efa57-630b-4861-b058-cf58834340f0
2004-07-05 16:48:13 +00:00
b2b1bd57c2
Cleanup.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1042 c92efa57-630b-4861-b058-cf58834340f0
2004-07-05 06:54:10 +00:00
6eab239588
In the diagonalization two different tresholds are used for occupied and empty bands (as done in diis).
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Marginal speed-up (of the order of 10%-20%), but safe.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1041 c92efa57-630b-4861-b058-cf58834340f0
2004-07-05 06:53:39 +00:00
e66dbb9524
Cleanup: removed unused variables.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1040 c92efa57-630b-4861-b058-cf58834340f0
2004-07-05 06:50:22 +00:00
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
0b99687147
Oops... [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1038 c92efa57-630b-4861-b058-cf58834340f0
2004-07-02 13:44:57 +00:00
d64eb1a84e
more fixes for /bin/sh [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1037 c92efa57-630b-4861-b058-cf58834340f0
2004-07-02 13:44:12 +00:00
bb3c36629f
now should work with generic /bin/sh [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1036 c92efa57-630b-4861-b058-cf58834340f0
2004-07-02 12:47:36 +00:00
633f59fab5
Minor things
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1035 c92efa57-630b-4861-b058-cf58834340f0
2004-07-01 15:51:11 +00:00
a8b7dcea58
Added the possibility to make a spin-orbit calculation with
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zero magnetization. (Still to be cleaned)
Removed the routine to calculate k - -k needed just in
this case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1034 c92efa57-630b-4861-b058-cf58834340f0
2004-07-01 15:42:40 +00:00
5c8584665c
new fix for variable tetra
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1033 c92efa57-630b-4861-b058-cf58834340f0
2004-07-01 15:16:00 +00:00
b36b5527d0
Cleanup: 'dispersion' removed from PW, is now entirely in PH
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module disp moved from pwcom to phcom
variable nqx changed to nqmax
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1032 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 17:56:05 +00:00
30ec18a1f8
Oops...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1031 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 17:16:50 +00:00
1eb4f2e8ef
Calculation of DOS and of Projected DOS have the same kind of input
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and yield comparable results, at least with gaussian broadening
(PDOS with tetrahedra still not implemented)
Beware changes in input and possible problems.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1030 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 17:01:12 +00:00
ddf01b76d6
Better check (again)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1029 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 13:57:23 +00:00
427237849d
file .stat. works now in parallel
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1028 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 13:27:27 +00:00
0f728ab674
Better check
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1027 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 11:57:50 +00:00
d2d787391d
- bug fix in string dynamics, now seems to work,
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a new example will follow soon
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1026 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 11:04:58 +00:00
d6eb4a7f14
mpif.h => parallel_include
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tabulatorsi removed, indentation etc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1025 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 08:49:41 +00:00
50a493218b
- fix io_base bug with array tetra
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- added to CPV the string dynimics as implemented
by Yosuke (not fully tested yet)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-29 18:12:51 +00:00
cfe8431837
fix for compilation of CP
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1023 c92efa57-630b-4861-b058-cf58834340f0
2004-06-29 10:13:59 +00:00
ballabio