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676 Commits

Author SHA1 Message Date
profeta a48fc660b9 Formatted output for G vect 
correct nonlocal energy, now correct in NC case
MP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@583 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-11 12:30:05 +00:00
ballabio f76e5c92a1 using LIBDIRS to search for libraries [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@582 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-11 10:50:03 +00:00
giannozz 57decddb1b Oops, zgesvd added where it is needed (together with many other routines) 
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: 
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). 
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. 
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) 
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. 
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 
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 ... 
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. 
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 *** 
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 
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 
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. 
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. 
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 
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 
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 
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 
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 
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 
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"!!! 
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 
!$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). 
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. 
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 
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. 
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, 
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.. 
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 
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] 
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. 
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). 
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 
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. 
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. 
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. 
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 *** 
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. 
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) 
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 
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 
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. 
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. 
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) 
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. 
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. 
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] 
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(). 
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