d20c266df5
Added the possibility to write the eigenvectors of the
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dynamical matrix.
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9165 c92efa57-630b-4861-b058-cf58834340f0
2012-07-09 15:37:05 +00:00
2596b5c8d3
This routine writes out the phonon eigenvectors
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(eigenvectors of the dynamical matrix).
Dyndiag gives the phonon displacements
(eigenvectors divided by the masses).
This routine remultiply by the masses
and write out eigenvectors.
To be used in matdyn.
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9164 c92efa57-630b-4861-b058-cf58834340f0
2012-07-09 15:36:37 +00:00
d177880eeb
bug fix, CP with PLUMED and images parallelization.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9163 c92efa57-630b-4861-b058-cf58834340f0
2012-07-08 21:13:54 +00:00
ab2cb37d6e
Cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9162 c92efa57-630b-4861-b058-cf58834340f0
2012-07-08 16:30:42 +00:00
b86605ebcf
Ill-conceived IF was causing a double allocation of the grid in some cases.
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Harmless apart from an annoying message issued by g95. In any event, the logic
of grid allocation is completely out of control: it takes hours to understand
who allocates what where and how many copies of the grid there are
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9161 c92efa57-630b-4861-b058-cf58834340f0
2012-07-08 10:28:48 +00:00
05cd55867c
Missing -fopenmp in LDFLAGS if OpenMP is enabled.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9157 c92efa57-630b-4861-b058-cf58834340f0
2012-07-07 07:09:03 +00:00
a9ac220ab2
Forgot to upload documentation in previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9156 c92efa57-630b-4861-b058-cf58834340f0
2012-07-06 09:10:16 +00:00
fbc9c18c29
Second eigenvalue of the density Hessian matrix (as plot_num=19)
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in addition to the reduced density gradient (rev.8555 by DC).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9155 c92efa57-630b-4861-b058-cf58834340f0
2012-07-06 09:08:51 +00:00
61bb3c05a3
Option to write UPF v.1 PP removed (they can still be read, but no new PP
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should be generated into that format)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9154 c92efa57-630b-4861-b058-cf58834340f0
2012-07-06 08:47:13 +00:00
12eb9583bc
Small change prevents funny errors when there are no projectors
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9153 c92efa57-630b-4861-b058-cf58834340f0
2012-07-05 17:02:38 +00:00
75d06aabe3
write_upf => write_upf_v1 just for clarity. Apart from the code fro virtual
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crystal and the code reading the Vanderbilt code, all these converters are
obsolete by now
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9152 c92efa57-630b-4861-b058-cf58834340f0
2012-07-05 13:30:17 +00:00
35ec92282c
Documentation updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9151 c92efa57-630b-4861-b058-cf58834340f0
2012-07-04 07:49:17 +00:00
9831fdcaa6
Sorry, the other way around.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9150 c92efa57-630b-4861-b058-cf58834340f0
2012-07-03 15:07:18 +00:00
e14f50ab3c
Added logical variable "scf_must_converge" in namelist &electrons.
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It is .true. by default. If .false. do not stop molecular dynamics
or ionic relaxation in PW. (D.C.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9149 c92efa57-630b-4861-b058-cf58834340f0
2012-07-03 14:51:30 +00:00
395807af67
Added printout of LDA+U clocks, fixed some clocks, small cleanup. GS
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9148 c92efa57-630b-4861-b058-cf58834340f0
2012-07-03 14:05:38 +00:00
63a1d45ca2
optinally, overlap matrices are written in the atomic_proj.xml file. AF
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9145 c92efa57-630b-4861-b058-cf58834340f0
2012-07-02 13:36:51 +00:00
99e65396d6
qexml lib syncronized to espresso 5.0 restart fmt.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9144 c92efa57-630b-4861-b058-cf58834340f0
2012-07-02 13:36:18 +00:00
2e9faf058e
code beautifying (nothing really relevant)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9143 c92efa57-630b-4861-b058-cf58834340f0
2012-07-02 13:35:37 +00:00
d6b4c5257f
Minor changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9142 c92efa57-630b-4861-b058-cf58834340f0
2012-07-01 08:58:47 +00:00
ea318b85c4
Cleanup; removed useless and confusing wrapper write_upf (somebody
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please check if casino3upf works properly after the change)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9141 c92efa57-630b-4861-b058-cf58834340f0
2012-06-29 14:24:02 +00:00
2a26e81cee
Input file for pseudopotential generation written into the
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human-readable header
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9140 c92efa57-630b-4861-b058-cf58834340f0
2012-06-29 13:32:31 +00:00
83e3de2912
Minor fix: temporary file isnow removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9139 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 22:26:21 +00:00
359f01fc56
First attempt to write the input data for generation into the
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pseudopotential file - sems to work
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9138 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 22:10:45 +00:00
08e596df27
Fixed a bug where the name of the kernel table was cleared during NEB run
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9137 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 21:22:18 +00:00
841570c2e3
The previous commit had added code version info to the wrong place
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(the routine writing obsolete v.1 UPF format). Moved to the correct
place (the routine writing v.2 UPF)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9136 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 20:25:42 +00:00
17edd139e6
Updated make.depend
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9135 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 18:15:43 +00:00
584a974aae
Write code version to UPF file
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9134 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 18:08:59 +00:00
ae7f5d15c4
Recent make.sys sample for BG, may be useful
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9133 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 15:44:23 +00:00
c2f3a55307
Added dependency so that parallel make works (as suggested by Emine)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9132 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 15:34:49 +00:00
44be9ab12b
Check on electric field + noncolinear case added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9131 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 14:55:12 +00:00
5459a659cd
prop changes in espresso
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9129 c92efa57-630b-4861-b058-cf58834340f0
2012-06-27 10:32:51 +00:00
7d68b0c244
modif to svn:externals
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9128 c92efa57-630b-4861-b058-cf58834340f0
2012-06-27 10:20:01 +00:00
1e54dbe5f2
added external:GPU
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9127 c92efa57-630b-4861-b058-cf58834340f0
2012-06-27 09:12:02 +00:00
5a8e16a17e
Bug in script (Lorenzo)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9125 c92efa57-630b-4861-b058-cf58834340f0
2012-06-26 02:17:14 +00:00
445236a2d6
Removed check useless most if the times, harmful in the only case (nkb=0)
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in which it does something
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9124 c92efa57-630b-4861-b058-cf58834340f0
2012-06-26 02:10:09 +00:00
5ecf818d76
d3 code was not compiling any more after amu_ry
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9122 c92efa57-630b-4861-b058-cf58834340f0
2012-06-22 10:16:19 +00:00
656ada51fb
Source "normalization"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9120 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 13:29:10 +00:00
7f855c7929
Substitution of svn revision info wasn't working as expected
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9119 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 12:23:57 +00:00
026a5471e9
Incorrect change in last commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9118 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 09:23:20 +00:00
801db10bfb
Cleanup of replicated constants: amconv => amu_ry
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9117 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 09:17:35 +00:00
7aa482eadf
This should be removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9116 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 09:15:22 +00:00
e9dba46168
oops ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9115 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 08:10:46 +00:00
4856f21fc0
Simplified version of capturing svn version info
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9114 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 08:07:11 +00:00
591121ae4f
- MPI_ALLTOALLV replaced by MPI_ALLTOALL,
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it should give better performances with most MPI.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9113 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 07:58:26 +00:00
6974e31b7b
Some glitches with printout of svn version
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9112 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 06:30:55 +00:00
d0e492f6f5
make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9111 c92efa57-630b-4861-b058-cf58834340f0
2012-06-19 20:47:45 +00:00
9fbdae2b9c
Definition of "iverbosity" made consistent between PW and CP (and with what
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the documentation says):
verbosity iverbosity PW CP
'minimal' 0 -1
'default', 'low' 0 0
'mediumm' 1 1
'high' 1 2
'debug' 1 3
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9110 c92efa57-630b-4861-b058-cf58834340f0
2012-06-19 20:42:47 +00:00
44a92d4795
Bug fix: missing allocation. The non self consistent el-ph routine was not
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working with US PPs, since espresso-4.2.0. (Thanks to Alaska Subedi
for reporting the problem).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9109 c92efa57-630b-4861-b058-cf58834340f0
2012-06-19 17:10:34 +00:00
dbe8fdcf3c
New functional PBEQ2D (PRL 108, 126402 (2012)) courtesy of Letizia
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Chiodo - untested for now
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9108 c92efa57-630b-4861-b058-cf58834340f0
2012-06-19 16:54:48 +00:00
aa9b981940
Print info on svn revision (Emine)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9107 c92efa57-630b-4861-b058-cf58834340f0
2012-06-19 16:23:55 +00:00
calandra