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Author SHA1 Message Date
sbraccia c20cd8c392 Fiexd some error added in the PW/Makefile during my previous commit. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@677 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-26 13:48:25 +00:00
sbraccia aa8c14089c This file is no longer needed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@676 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-26 11:51:47 +00:00
sbraccia 0224c2a9ad wfc-extrapolation extended to all "relax" algorithms. 
Molecular Dynamics based algorithm partially rewritten:
both standard and damped MD are performed with the velocity Verlet
scheme (with or without constrains).
Renata's subroutines are used only in the framework of variable
cell.
constrain.f90 file is no longer needed: cnstrains are set in the
input file (see CONSTRAINTS CARD) with the same input format used
in FPMD. An arbitrary number of constrains can be set.
In the case of constrained relaxation the damped MD
algorithm is used instead of BFGS.
When restart_mode = "from_scratch" many reastr files are removed
from the scratch directory.
Several other modifications here and there. (C.S.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@675 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-26 11:50:36 +00:00
profeta 5eb515bbe8 remove setv use in symz 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@674 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-26 10:24:47 +00:00
profeta 3f541d0d8e Add electric field gradient calculation with PAW reconstruction 
move setv and symz to PW
MP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@672 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-25 15:20:28 +00:00
giannozz 420c6b2cf9 Another fix for Berry Phase calculation with low symmetry 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@615 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-18 16:14:38 +00:00
giannozz 384b771828 Berry-Phase calculation in parallel fixed for npool = 1, 
program stops if npool > 1.  Misc doc updates


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@614 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-18 14:28:27 +00:00
giannozz 998447acc8 check_constrain weirdness fixed - maybe 
Misc documentation updates
F77 syntax for dist.f


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@607 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-17 09:44:28 +00:00
dalcorso c7fbb5340c Use only potential mixing with dipfield. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@603 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-16 11:47:26 +00:00
degironc ce9d9804c9 14 feb 2004 LDA+U: variable starting_ns_eigenvalue has been added in 
order to allow to specify how to fill starting ns occupation
             matrices. Useful when the default choice take the wrong
             (or not desired) path.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@598 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-14 08:39:34 +00:00
degironc 1f122f75c6 as gamma_only is not working yet with LDA+U in forces and stress 
a call to errore is added to prevent mis-use.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@596 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-13 20:51:21 +00:00
fabris 73d33ae8ad Implementation of LDA+U gamma_only calculations. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@588 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-12 12:32:06 +00:00
fabris 6bb7f06ec2 format was causing trouble with 'f' projectors 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@587 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-11 17:48:03 +00:00
fabris 47fac06b25 Bug fix. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@584 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-11 12:38:59 +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 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 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
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 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
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
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 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
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 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 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
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
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
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
sbraccia ea34246f80 The flush subroutine (Vax Lib) gives problems on sp4. Substituted with our cpflush(). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@531 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 15:33:36 +00:00
giannozz 5afc497863 Rather serious bug in PW/dynamics.f90 (subroutine thermalize) fixed 
Misc. cleanup (PG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@529 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 14:41:06 +00:00
sbraccia 6df595df89 Again an allocatable array (recently added) that is not deallocated in clean_pw. 
If it is not deallocated in clean_pw neb cannot work.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@526 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 09:30:12 +00:00
sbraccia f29198efe6 Again a fix to be compatible with ifc 8.0. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@522 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-26 12:28:57 +00:00
giannozz c8fad4b675 compilation glitches in parallel case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@520 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 17:24:46 +00:00
giannozz ce43e861ab More module cleanup : pwcom no longer called in PW/ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@519 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 15:43:09 +00:00
degironc a80c961cce a few variable declarations have been fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@518 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 15:20:48 +00:00
degironc f10d5b1866 LDA+U forces and stress are now much faster (yet not optimal) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@517 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 14:44:20 +00:00
cavazzon 2051825662 Workaround for XLF compiler bug, 
use of renamed variables.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@516 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 10:01:55 +00:00
sbraccia b27856a264 Corrected a misleading warning. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@515 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 17:00:45 +00:00
giannozz d71b49a69d compilation error in parallel 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@514 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 15:32:48 +00:00
giannozz 0b1a5c9fd8 Extensive module cleanup: DP moved from wrong place (parameters) to the 
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 15:08:03 +00:00
sbraccia 38950d1d83 Improved the output in the case of a neb calculation. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@512 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 13:50:19 +00:00
sbraccia b59ad69456 Again some problems with ethr: the diagonalization threshold can now be read by the input file (diago_thr_init). 
This value of ethr is overwritten (with a warning message) in the case of a phonon calculation (lphonon flag added). If diago_thr_init is not specified in the input file it is automatically set in setup.f90 (for example in the case of a nscf calculation ethr = tr2 / nelec).
I hope this policy is appropriate for all kind of calculations.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@511 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 09:50:00 +00:00
sbraccia 0edd569c50 Too many references to evc !!! 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@510 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 18:33:42 +00:00
giannozz 84cadfe3f0 Cell parameters written on output for variable-cell dynamics 
as requested by Tone - Misc cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@509 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 17:01:35 +00:00
ballabio 8eac8ef670 typo fixed [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@508 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 16:48:22 +00:00
sbraccia 930ce42d0d The output of the neb-bfgs algorithm is now written in a less obscure way. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@507 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 16:01:14 +00:00
degironc bc65724ba0 stm images can be obtained from a calculation at "gamma". 
gamma_only variable is written/read by saveall.
contributed by Guido Fratesi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@505 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 12:48:52 +00:00