f6dc086f08
Better check on band groups
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9732 c92efa57-630b-4861-b058-cf58834340f0
2012-12-21 12:10:50 +00:00
f29ecc9b95
Write_eigenvectors would modify the content of variable "z": if you ask matdyn to print both eigenvectors and modes, eigenvectors would actually be printed in both files.
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(courtesy of Paolo Zoccante)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9731 c92efa57-630b-4861-b058-cf58834340f0
2012-12-21 10:56:14 +00:00
d5b27b0c44
Compatibility with files produced by previous releases was lost for phonon
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calculations if pools were used
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9730 c92efa57-630b-4861-b058-cf58834340f0
2012-12-21 10:21:10 +00:00
76dbb71e6a
Small changes to have it compile with sun compiler
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9729 c92efa57-630b-4861-b058-cf58834340f0
2012-12-20 17:29:35 +00:00
3805a9800e
Added lplasma option to calculate mode effective plasma frequencies and changed .lt., .gt. to < , >
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9728 c92efa57-630b-4861-b058-cf58834340f0
2012-12-20 15:47:04 +00:00
fb0fb1a6aa
Minor documentation update (previous commit as well!)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9727 c92efa57-630b-4861-b058-cf58834340f0
2012-12-19 21:38:33 +00:00
5a1248895b
M
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9726 c92efa57-630b-4861-b058-cf58834340f0
2012-12-19 21:37:57 +00:00
7ec2f18e31
Added input flag 'lperm' and subroutine 'polar_permittivity' to calculate
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Gamma-point phonon contributions to the dielectric permittivity tensor
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9725 c92efa57-630b-4861-b058-cf58834340f0
2012-12-19 20:32:32 +00:00
25d99b5d54
The recent change of the Sq=-q+G symmetry does not seem to work in all cases.
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Temporarily reverted to the old instruction.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9724 c92efa57-630b-4861-b058-cf58834340f0
2012-12-19 10:40:04 +00:00
79473e959f
minor changes in the output format of CP
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9723 c92efa57-630b-4861-b058-cf58834340f0
2012-12-18 17:41:59 +00:00
d7e7288adb
some changes in the output formats of CP, used scientific notation instead of float
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9722 c92efa57-630b-4861-b058-cf58834340f0
2012-12-18 17:32:39 +00:00
1ddcaecc26
Small change to output of ld1.x, and compilation problem.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9721 c92efa57-630b-4861-b058-cf58834340f0
2012-12-17 08:45:42 +00:00
fb962a34ed
Simple adjustment, ELPA like ScaLAPACK.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9720 c92efa57-630b-4861-b058-cf58834340f0
2012-12-17 07:51:36 +00:00
5e065f7c5b
List of contributors updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9719 c92efa57-630b-4861-b058-cf58834340f0
2012-12-14 16:51:55 +00:00
afd6b6b827
Added dependencies allowing usage of make -j (as suggested by David Strubbe)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9718 c92efa57-630b-4861-b058-cf58834340f0
2012-12-14 16:49:30 +00:00
45076700ed
make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9717 c92efa57-630b-4861-b058-cf58834340f0
2012-12-14 16:47:00 +00:00
e0b0781010
Cleanup of unused variables. Avoid the use of an unitialized variable.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9716 c92efa57-630b-4861-b058-cf58834340f0
2012-12-14 16:34:17 +00:00
b425385aa4
Removing fake file (sorry, my svn was confused by this file)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9714 c92efa57-630b-4861-b058-cf58834340f0
2012-12-14 16:27:41 +00:00
a4ba3cb9e1
Adding fake file
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9713 c92efa57-630b-4861-b058-cf58834340f0
2012-12-14 16:26:35 +00:00
207d84a105
Minor changes. Cleanup of unused variables.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9712 c92efa57-630b-4861-b058-cf58834340f0
2012-12-14 15:29:25 +00:00
0c425f65ac
typo
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9710 c92efa57-630b-4861-b058-cf58834340f0
2012-12-14 13:54:21 +00:00
df027b9317
Added documentation for external forces (courtesy of Maria Clelia Righi).
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To be verified. Should also work for CP, but there is the usual problem
of units.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9709 c92efa57-630b-4861-b058-cf58834340f0
2012-12-13 16:14:56 +00:00
f22eeaa326
For benchmark purposes and incremental timing across a single run it is useful to dump intermediate clock values every SCF step and visualize all the clocks in seconds (-D__CLOCK_SECONDS -D__PW_TRACK_ELECTRON_STEPS).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9708 c92efa57-630b-4861-b058-cf58834340f0
2012-12-13 16:04:15 +00:00
14db01cb6a
Cleanup of unused variables.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9707 c92efa57-630b-4861-b058-cf58834340f0
2012-12-13 15:56:00 +00:00
3606d7c7f6
Moved the svn:ignore properties from the top directories to the respective src subdirectories.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9706 c92efa57-630b-4861-b058-cf58834340f0
2012-12-13 15:50:15 +00:00
e82bba7166
modified CP init to create outdir when outdir is non-existing, in
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case of run from_scratch
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9705 c92efa57-630b-4861-b058-cf58834340f0
2012-12-13 15:30:24 +00:00
66f5d298ca
Missing definitions of variables + minor corrections
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9704 c92efa57-630b-4861-b058-cf58834340f0
2012-12-13 07:22:26 +00:00
7639bafe7f
Small cleanup and a more accurate check.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9703 c92efa57-630b-4861-b058-cf58834340f0
2012-12-12 15:53:51 +00:00
06483cb535
Small cleanup of unused variables.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9702 c92efa57-630b-4861-b058-cf58834340f0
2012-12-12 15:00:44 +00:00
ee781070db
Cleanup. Bfield calculated outside weights.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9701 c92efa57-630b-4861-b058-cf58834340f0
2012-12-12 13:32:32 +00:00
54e626cee1
Minor corrections to both documentation and code reading atomic positions
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and cell parameters. Deprecated ways of passing structural data clearly
marked as such.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9700 c92efa57-630b-4861-b058-cf58834340f0
2012-12-12 11:02:15 +00:00
3b30c76142
Cleanup. In the case domag=.false. the magnetic field part is not used.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9699 c92efa57-630b-4861-b058-cf58834340f0
2012-12-12 10:21:06 +00:00
885d60fec1
Even more pedantic description of variables for cell and atomic positions
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9698 c92efa57-630b-4861-b058-cf58834340f0
2012-12-11 21:42:50 +00:00
a4f2963a40
updated with full instructions
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9697 c92efa57-630b-4861-b058-cf58834340f0
2012-12-11 18:51:54 +00:00
3c90d54af7
New make.sys for IDRIS-ADA machine by Lorenzo Paulatto
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9696 c92efa57-630b-4861-b058-cf58834340f0
2012-12-11 17:53:27 +00:00
ef49e2a4ed
ELPA now compiles on CRAY using GNU.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9695 c92efa57-630b-4861-b058-cf58834340f0
2012-12-11 14:41:01 +00:00
fe8d5a60b2
It is better to keep Makefile.gpu in order to properly clean the content of GPU without re-run the configure.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9694 c92efa57-630b-4861-b058-cf58834340f0
2012-12-10 02:40:27 +00:00
475c103ef7
More formats E converted to ES
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9693 c92efa57-630b-4861-b058-cf58834340f0
2012-12-07 16:48:09 +00:00
79a15c933d
Formats E replaced by ES (scientific notation) as suggested by Nicola Manini
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9692 c92efa57-630b-4861-b058-cf58834340f0
2012-12-07 16:39:14 +00:00
ebe6518250
More updated phonon examples
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9691 c92efa57-630b-4861-b058-cf58834340f0
2012-12-07 15:56:00 +00:00
0404c4dab6
A few more updated examples
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9690 c92efa57-630b-4861-b058-cf58834340f0
2012-12-07 15:31:23 +00:00
c8532b90aa
First batch of updates to phoon examples
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9689 c92efa57-630b-4861-b058-cf58834340f0
2012-12-07 14:23:00 +00:00
3172612f10
Added tests for B3LYP. Not sure whether it works, though. The stress
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doesn't work at all (spin-polarized case) or it yields funny results
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9688 c92efa57-630b-4861-b058-cf58834340f0
2012-12-07 11:04:11 +00:00
c3edf288ba
Obsolete reference output removed. (Courtesy of D. Strubbe)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9687 c92efa57-630b-4861-b058-cf58834340f0
2012-12-06 08:48:07 +00:00
b06778b53f
Small change to the output format. (Courtesy of D. Strubbe)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9686 c92efa57-630b-4861-b058-cf58834340f0
2012-12-06 08:31:06 +00:00
a0e219ca9c
Added tests for PBE0 and HSE - not sure it is really needed to repeat
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the entire sequence of nq=1,2,4 in both cases, though
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9685 c92efa57-630b-4861-b058-cf58834340f0
2012-12-04 20:53:19 +00:00
8eef851268
Bug fix: wrong check for T_h (Courtesy of E. Kucukbenli).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9684 c92efa57-630b-4861-b058-cf58834340f0
2012-12-04 10:17:30 +00:00
b9754147ef
BerkeleyGW interface: minor bugfix courtesy of David Strubbe (part of the interface used for testing purposes and not in mainstream QE/BGW calculations)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9683 c92efa57-630b-4861-b058-cf58834340f0
2012-12-03 03:32:36 +00:00
ad074ee721
CP wasn't working with USPP produced with option which_augfun='PSQ'.
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The reason was the usual problem with l being l+1 (because once upon a
time fortran arrays did not accept 0 as valid index!)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9682 c92efa57-630b-4861-b058-cf58834340f0
2012-12-01 13:21:42 +00:00
12ccfa5b31
Forgotten print in previous fcommit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9681 c92efa57-630b-4861-b058-cf58834340f0
2012-11-30 16:00:16 +00:00
giannozz