giannozz
57decddb1b
Oops, zgesvd added where it is needed (together with many other routines)
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and removed where it is not
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@581 c92efa57-630b-4861-b058-cf58834340f0
2004-02-11 10:10:08 +00:00
giannozz
0ffbe520a7
Singular Value Decomposition used in extrapolate_wfc:
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avoids numerical instabilities (Paolo Cazzato)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@580 c92efa57-630b-4861-b058-cf58834340f0
2004-02-10 14:54:54 +00:00
sbraccia
3b740001e1
Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@579 c92efa57-630b-4861-b058-cf58834340f0
2004-02-10 08:43:32 +00:00
sbraccia
918f6b1cab
Fixed a couple of bugs in the path interpolator tool. Manual updated.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@578 c92efa57-630b-4861-b058-cf58834340f0
2004-02-09 14:25:15 +00:00
profeta
95d42f688b
correct kinetic energy (tpiba2 was inside the k-loop)
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write out only G vectors uses to describe wvfn
still not working in parallel
MP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@577 c92efa57-630b-4861-b058-cf58834340f0
2004-02-09 13:19:04 +00:00
sbraccia
4367d42d15
The new bfgs minimization scheme is now the default.
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To use the old scheme the keyword ion_dynamics must be set to "old-bfgs".
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@576 c92efa57-630b-4861-b058-cf58834340f0
2004-02-09 11:15:33 +00:00
giannozz
43390bc38e
compilation problem
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@575 c92efa57-630b-4861-b058-cf58834340f0
2004-02-09 11:09:59 +00:00
giannozz
e292701209
argh, there was one occurrence of IMAG instead of DIMAG ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@574 c92efa57-630b-4861-b058-cf58834340f0
2004-02-07 11:38:50 +00:00
sbraccia
5cf4cc06c9
Fixed a small bug in the shell script.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@573 c92efa57-630b-4861-b058-cf58834340f0
2004-02-06 18:29:11 +00:00
ballabio
686b51a310
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@572 c92efa57-630b-4861-b058-cf58834340f0
2004-02-06 13:36:40 +00:00
sbraccia
054ed72f86
again a problem in the Makefile
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@571 c92efa57-630b-4861-b058-cf58834340f0
2004-02-06 12:06:17 +00:00
sbraccia
a65dd08da7
oops ... now it works
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@570 c92efa57-630b-4861-b058-cf58834340f0
2004-02-06 12:02:47 +00:00
sbraccia
cef94b54cf
Added a tool to generate a new path (what is actually generated is the restart file) starting from an old one. The new path is obtained through interpolation (cubic splines). The new path can be discretized with a different number of images (this is its main pourpose), images are equispaced and the interpolation can be also performed on a subsection of the old path. A self explanatory shell script is also included: it permits an easier manipulation of the input file.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@569 c92efa57-630b-4861-b058-cf58834340f0
2004-02-06 11:59:40 +00:00
sbraccia
8d94cacd31
Fixed a couple of bugs affecting the "reset bfgs" procedure.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@568 c92efa57-630b-4861-b058-cf58834340f0
2004-02-06 11:39:04 +00:00
giannozz
579ed8e504
Examples updated (again), pw2casino first fix
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@567 c92efa57-630b-4861-b058-cf58834340f0
2004-02-06 11:08:37 +00:00
giannozz
615bc403ff
Examples updated, misc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@566 c92efa57-630b-4861-b058-cf58834340f0
2004-02-06 10:37:30 +00:00
degironc
450add846c
atomic unit -> ryd/bohr^3 when printing out stress tensor
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@565 c92efa57-630b-4861-b058-cf58834340f0
2004-02-06 10:12:55 +00:00
giannozz
5d9c503b0b
Updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@564 c92efa57-630b-4861-b058-cf58834340f0
2004-02-05 21:13:36 +00:00
giannozz
926208f903
Support for HP
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@563 c92efa57-630b-4861-b058-cf58834340f0
2004-02-05 17:23:13 +00:00
giannozz
c8ef6fbe93
Tabs
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@562 c92efa57-630b-4861-b058-cf58834340f0
2004-02-05 17:22:23 +00:00
giannozz
99a4197ee5
cleanup: tabulators, "oppenhimer"!!!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@561 c92efa57-630b-4861-b058-cf58834340f0
2004-02-05 16:41:36 +00:00
cavazzon
7aca5c6a92
Cray compiler directive
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!$DIRS ...
enclosed in
#ifdef __CRAY
#endif
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@560 c92efa57-630b-4861-b058-cf58834340f0
2004-02-05 13:18:10 +00:00
sbraccia
1a1a14859f
Fixed a bug in the parallel version of neb (a bcast was missing).
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This and a previos bug have also been fixed in the "FPMD" version of neb routines.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@559 c92efa57-630b-4861-b058-cf58834340f0
2004-02-04 15:34:42 +00:00
degironc
c954c73477
4 feb 2004 D3 code updated to work with max_irr_dim != 3, some cleanup.
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D3example added. (Gernot Deinzer)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@558 c92efa57-630b-4861-b058-cf58834340f0
2004-02-04 11:06:45 +00:00
giannozz
6db3754d2e
More minor corrections
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@557 c92efa57-630b-4861-b058-cf58834340f0
2004-02-03 14:55:17 +00:00
sbraccia
a763e499d1
make tar was not working.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@556 c92efa57-630b-4861-b058-cf58834340f0
2004-02-03 14:12:23 +00:00
giannozz
47896f4376
printout of cell parameters corrected in PW/output_tau.f90,
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failed example replaced
Qualcuno puo' girare l'esempio 12 e sostituirlo? a me non gira
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@555 c92efa57-630b-4861-b058-cf58834340f0
2004-02-03 13:50:14 +00:00
giannozz
f1d5346afd
oops..
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@554 c92efa57-630b-4861-b058-cf58834340f0
2004-02-03 12:20:11 +00:00
giannozz
1286ba43d1
Documentation updated, some changes to output in dynamics and in summary
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as requested by Tone - examples updated with the exception of example12
(please verify if they are ok). Version number updated to 2.0 .
configure => configure.old, configure.new => configure
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@553 c92efa57-630b-4861-b058-cf58834340f0
2004-02-03 12:08:55 +00:00
ballabio
1bf1efa138
fixed double linking of ../PW/cdiaghg.o [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@552 c92efa57-630b-4861-b058-cf58834340f0
2004-02-03 11:57:05 +00:00
profeta
e8dae3eee7
Add pw2casino. A postprocess to create a file suitable for casino QMC software.
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the input nameliste should only contains prefix :
&inputpp; prefix='al' /
this version should only work in serial, parallel not tested.
MP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@551 c92efa57-630b-4861-b058-cf58834340f0
2004-02-03 11:25:44 +00:00
sbraccia
16c2bc9d49
Cleanup. Added some experimental stuff (not compiled if __LANGEVIN is not definded).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@550 c92efa57-630b-4861-b058-cf58834340f0
2004-02-03 10:22:14 +00:00
sbraccia
67f0dce33b
miscellany removed from the Makefile
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@549 c92efa57-630b-4861-b058-cf58834340f0
2004-02-02 17:42:39 +00:00
sbraccia
8421e2e93e
Cleanup: Module miscellany is no longer needed.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@548 c92efa57-630b-4861-b058-cf58834340f0
2004-02-02 17:35:02 +00:00
sbraccia
d674eaaa72
Removed all references to miscellany. basic_algebra_routines and parser are used instead.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@547 c92efa57-630b-4861-b058-cf58834340f0
2004-02-02 17:31:15 +00:00
sbraccia
424e28d6c1
Function int_to_char moved from miscellany to parser.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@546 c92efa57-630b-4861-b058-cf58834340f0
2004-02-02 17:25:03 +00:00
degironc
d837d5d8b0
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@545 c92efa57-630b-4861-b058-cf58834340f0
2004-02-02 10:56:17 +00:00
sbraccia
7f6fb16764
Cleanup. Restored the check on diagonalization also at the first scf iteration.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@544 c92efa57-630b-4861-b058-cf58834340f0
2004-02-02 10:38:41 +00:00
degironc
87200cf3b8
2 feb 2004 projwfc works also with the gamma_only version (Guido Fratesi)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@543 c92efa57-630b-4861-b058-cf58834340f0
2004-02-02 08:31:34 +00:00
giannozz
8867d0c47e
Makefiles updated after last changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@542 c92efa57-630b-4861-b058-cf58834340f0
2004-01-30 10:08:32 +00:00
giannozz
4f5e3c0045
Changes in "memory" and in "vcsubs" to prevent overflow
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@541 c92efa57-630b-4861-b058-cf58834340f0
2004-01-29 17:10:12 +00:00
sbraccia
adc73f4319
Changed some variable names to avoid ifc 8.0 complainings.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@540 c92efa57-630b-4861-b058-cf58834340f0
2004-01-29 12:32:52 +00:00
sbraccia
2b7ab20042
Fixed a serious bug in module basic_algebra_routines.
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Now the "BLAS" version of this module should work fine on sp4 too.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@539 c92efa57-630b-4861-b058-cf58834340f0
2004-01-29 10:03:08 +00:00
giannozz
5c6bba2639
Workaround in PW/h_psi.f90 for ifc v.8 (works, only pwcond doesn't)
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Manual updated, example6/run_example modified to prevent SP4 weirdness
Empty workspace module removed. Misc cleanup.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@538 c92efa57-630b-4861-b058-cf58834340f0
2004-01-28 18:14:17 +00:00
sbraccia
1426b840a9
Fixed a bug in the restart mode of neb.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@537 c92efa57-630b-4861-b058-cf58834340f0
2004-01-28 15:56:53 +00:00
dalcorso
25b998bb3e
Again ionode_id correction.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@536 c92efa57-630b-4861-b058-cf58834340f0
2004-01-28 09:41:10 +00:00
ballabio
2d45c01adb
flib.a is only redone when necessary [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@535 c92efa57-630b-4861-b058-cf58834340f0
2004-01-28 09:36:36 +00:00
sbraccia
83abad3ff7
Call to the flush subroutine back to its place: too many "nonlocal effects" in using cpflush().
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Modification postponed.
Note that the actual version is not compiled on sp4 when the -DFLUSH precompiler flag is used.
stdout is flushed instead of unit 6.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@534 c92efa57-630b-4861-b058-cf58834340f0
2004-01-27 17:08:51 +00:00
cavazzon
5260d7731d
function cpitoa replaced by int_to_char everywhere
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@533 c92efa57-630b-4861-b058-cf58834340f0
2004-01-27 16:57:58 +00:00
dalcorso
1a4a57dc03
ionode_id defined from io_global. Fix for parallel case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@532 c92efa57-630b-4861-b058-cf58834340f0
2004-01-27 16:22:57 +00:00