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Author SHA1 Message Date
giannozz a6de70dfa6 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@832 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-28 20:48:11 +00:00
giannozz d69e112706 More PP cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@828 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-28 10:25:36 +00:00
giannozz c8c16f1995 ...oops 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@825 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-27 15:42:14 +00:00
giannozz 150ae509f3 more pseudopotential cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@824 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-27 13:44:55 +00:00
giannozz d1f1b1b65c *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@819 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-26 07:25:41 +00:00
giannozz 6c76b02482 Pseudopotential cleanup: vnl => vloc_at 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-26 07:25:01 +00:00
sbraccia 717f22497f Fixed the problem in find_alpha_and_beta(). 
Cleanup (in these two routines) of the references to the "fake part" of module basis:
"use basis" replaced by "use ions_base" for nat and similar variables.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@817 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-24 15:30:14 +00:00
giannozz c90e9062bd more 0:ndm => 1:ndm 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-24 11:58:24 +00:00
giannozz d198ebad0c ndm, mmaxx => ndmx ; 0:ndm => ndmx (starting from 0 no longer needed) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@815 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-23 17:10:44 +00:00
giannozz aaec53ef14 sorry... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@812 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-22 14:41:54 +00:00
giannozz 118fd9975c funct.f90 and which_dft moved to Modules/functionals.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@811 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-22 14:28:37 +00:00
giannozz 18658b544f Cleanup: zv moved to module "basis" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@809 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-21 17:14:38 +00:00
giannozz 0c2d41eeec dylmr2.f90 moved to flib/ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@804 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-20 14:45:00 +00:00
dalcorso 26857572b4 Bug fix: non-collinear code was not working with insulators and nbnd > nelec/2. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@802 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-19 08:13:28 +00:00
giannozz b34b27fe18 Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@799 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-14 15:20:32 +00:00
sbraccia 8d870d4cea The exit_file is no longer a parameter (set in io_files.f90 to "EXIT"), but an internal variable 
set in input.f90 to "prefix.EXIT".
This is necessary to allow the user to stop the "correct" job when several jobs are
running on the same working directory.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@798 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-14 13:48:54 +00:00
profeta 2b03df8527 move read_recon subroutine inside paw module for future use in nmr calculation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@797 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-14 11:59:52 +00:00
sbraccia 9623cdf692 Fixed a couple of bugs in the lbfgs algorithm. 
As written now the fix can not be back-ported to the stable release (which has the same problem).
Minor cleanup of the entire module.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@795 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-14 08:21:40 +00:00
giannozz e277741dc8 First steps in USPP merge between CP and PW: 
PW: nqfm => nqfx, some us variables and aainit moved to Modules/uspp.f90 (new)
CP: lx, lqx => lqmax, lix => lmaxx+1, variables moved, aainit not yet merged
invmat moved to flib/ and merged with invmat3 of CP/FPMD,
rndm and ylmr2 moved to flib/ in rranf.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@793 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-13 21:49:51 +00:00
profeta 079d0e4c60 wfc_label were initialize inside type definition which is not standard f90 
add a paw_wfc_init subroutine to do the job


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@792 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-08 15:00:29 +00:00
moscac d30ddda24a relativistic exchange introduced in case of pseudo generated with 
Rel. Exch. interaction.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@790 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-07 15:42:26 +00:00
giannozz 5b74c1aa22 Cleanup: integer conversion to real performed with "dble" everywhere 
minor things here and there


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@765 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-03 13:24:17 +00:00
degironc 3deee25b0d 2 Apr 2004 A new (experimental) feature is added to LDA+U method. 
The +U part of the functional can be built using
              for the projection on localized orbitals some simple
              Wannier functions generated by the post-processing
              code poormanwannier.f90 (pmw.x) from the LDA band
              structure. (SdG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@764 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-02 16:05:17 +00:00
giannozz 7a626aea22 Cleanup: dsum removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@762 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-02 13:22:33 +00:00
sbraccia 5f4676dda1 Cleanup: all references to varie replaced by references to control_flags 
(also when varie is indirectly called by pwcom).
Fake module varie has been removed from pwcom.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@761 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-02 13:01:15 +00:00
sbraccia 764ce7f663 References to brilz replaced everywhere by cell_base. 
There are still references to pwcom: please do not use pwcom in new code !!!
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@760 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-02 10:30:15 +00:00
sbraccia d729a0c79c Again an improvement of the optimization procedure in neb calculations: 
the new version of quick-min estimates the optimal time step on the basis of
the approximate force constant along the displacement vector (this is only done
after some optimization steps).
In all test cases the algorithm is at least two times faster.
Nevertheless the algorithm is not yet optimal.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@759 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-02 09:45:55 +00:00
sbraccia 46496bc19b openfil.f90: fixed a bug related to __NEW_PUNCH 
close_files.f90: fixed a bug in neb when lda_plus_u is true
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@756 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-31 17:06:39 +00:00
sbraccia 28bfb48b47 - General cleanup. 
- NEB: 1) units for activation energy and errors are printed in the output file
       2) elastic constants are automatically rescaled so that "spring"-forces have the
          same magnitude as "external-potential"-forces: this permits a larger time step
	  in NEB optimizations (the default will be changed later)
       3) fixed a bug in the way istep and istep_neb were set
- parser: the subroutine delete_if_present has a logical optional input argument to require a
          warning message when a file is removed
- check_stop: the function check_stop_now has an option input argument to assign an output unit
              different from stdout
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@753 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-29 08:42:37 +00:00
cavazzon 9b67f06d87 - date_and_tim moved to flib and used by all code, 
- cleanup in clib
- tictac substituted by start_clock/stop_clock
- other cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@751 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-28 21:36:28 +00:00
cavazzon 31b6ad65d4 Subroutine PW/error.f90 moved to flib/ directory, 
and linked by all codes.
Now in case of severe error, errore writes its message also to the file 'CRASH'
that is closed before aborting, this to avoid information loss in those
systems that do not flush open streams, when the code is stopped through
a call to MPI_ABORT


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@750 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-27 23:54:17 +00:00
sbraccia 8aa7633a1b Cleanup. Fixed some errors in the way nstep_neb and istep_neb were initialized. 
Fixed some problems in PW/compute_scf.f90
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@747 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-26 09:26:11 +00:00
sbraccia df371533ce Tests on cpu time and soft exit adaptet to "parallel" NEB. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@746 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-25 12:09:40 +00:00
sbraccia ee90df07fc Yet another bug in para.f90 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@745 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-24 17:46:48 +00:00
sbraccia 7359b6ca2f The array of communicators was non necessary (thanks to SdG): removed everywhere. 
Fixed a serious bug in para.f90 (introduced in the last commit).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@744 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-24 16:30:44 +00:00
sbraccia 2a99b6fdac 1) An experimental parallelization of NEB images has been implemented. 
This required a deep modification of the parallelism in PWscf:
there are two new communicators (intra_image_comm and inter_image_comm) and the
existing "pool" communicators (intra_pool_comm and inter_pool_comm) are now vectors
of length given by the number of parallel images. #ifdef __PARA is no longer
needed because all "parallel" variables are always initialized for a serial run
and all parallel routines are, in the case of a serial run, dummy routines.
The wrappers to MPI routines used only by PWscf are in the PW/para.f90 file.
The others (mp_***) are in the Modules/mp.f90. All explicit referencies to mpif.h
should be replaced by an "USE parallel_include" (in a serial run parallel_include
is simply a dummy module).

2) The extrapolation of both potential and wavefunctions has been rewritten in
order to be smarter than before: on the basis of the required extrapolation
order, on the basis of the history and on the basis of which files are really
present on the disk, the algorithm chooses the extrapolation order.
All the algorithms in which ions are moved can use the extrapolation.

These are both unstable features: I need the help of everybody to test them.

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@742 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-24 09:36:50 +00:00
sbraccia b0580be0ae Removed useless files. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@732 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-17 09:16:24 +00:00
sbraccia 12875e3e80 A call to the subroutine check.f90 was still there. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@731 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-17 08:12:24 +00:00
sbraccia cbc1f05d29 All references to mpif.h and to the subroutine check.f90 removed by the PWscf and related codes. 
If noone disagrees I'll remove the routine check.f90 and all the routines moved in para.f90.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@730 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-16 18:14:34 +00:00
sbraccia 2bcd9132c5 Problems in parallel version of PWNC and PWCOND fixed. 
Other refernces to mpif.h removed.
In rdiaghg and cdiaghg #ifdef HAS_ZHEGVX removed (that routine is present in all lapack distributions).
wfcs extrapolation extended to NEB.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@727 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-15 15:25:20 +00:00
giannozz a4c6adff57 oops...missing file in parallel compilation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@726 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-15 15:11:24 +00:00
giannozz cde99783cc Modules/*.o => list of used modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@723 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-15 14:48:50 +00:00
giannozz 581e56d3ec Two instances of the same variable in efg.f90 (found by Antonio Tilocca) 
Cleanup, doc, workaround for yet another ifc8 bug, no more #ifdef ZHEGVX


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@722 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-15 10:07:07 +00:00
sbraccia 0c4b3101cd General cleanup of the parallelization routines of PWscf: they have all been moved in the para.f90 file. 
All explicit includes of mpif.h replaced by USE include_parallel.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@721 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-15 09:43:02 +00:00
degironc bbf860d42c *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@719 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-15 07:59:07 +00:00
cavazzon c880a0a848 - Almost all neb routines moved to Modules 
- New module check_stop used by all codes
  to check for exit conditions ( maximum time
  or EXIT file )


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@718 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-15 00:08:26 +00:00
giannozz 9254bf4340 More postprocessing is working at Gamma point. 
A few ifort8 compilation glitches fixed. Manual updated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@717 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-12 18:38:54 +00:00
sbraccia 186a8f6657 Fixed a problem with a rename of an already renamed variable (ntyp_ => ntyp => nsp : ifort complains !!!). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@715 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-12 16:30:12 +00:00
sbraccia c609bca56b Fixed a bug spotted by Konstantin Kudin: 
when a calculation was restarted wfc were always read by file
(no matter whether the startingwfc keyword was set or not).
The same was true for the potential.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@714 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-12 10:51:49 +00:00
profeta ae0e365eac Bugs in ewald_dipole in parallel 
Check efg in parallel
Bugs in call to mp_bcast when replaced poolbcast, one should check
that npool /= 1 (previously done in poolbcast


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@708 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-09 17:43:17 +00:00
sbraccia 492f080ce3 Calls to poolbcast replaced by calls to mp_bcast(*,MPI_COMM_ROW). 
PW/broadcast.f90 PW/poolbcast.f90 removed.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@707 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-08 17:21:27 +00:00
profeta cabbea8cda cleaning and documentations added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@706 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-08 15:38:27 +00:00
sbraccia c782b18fe1 Fixed an error in the call to mp_bcast (the correct communicator was missing). 
Explicit referencces to MPI_barrier replaced with calls to mp_barrier.
Some cleanup.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@705 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-08 15:30:40 +00:00
cavazzon 744fb1cbb2 - neb basic routines moved to Modules, to be shared among codes 
- basic cell and ionic variables moved frpm pwcom to
  cell_base and ions_base .
  cell_base modules and ions_base modules should be initialized
  through the use of cell_base_init and ions_base_init, this after
  having read the namelists and the cards .
  IN THE FUTURE NONE OF THE VARIABLES IN THE BASIC MODULES SHOULD
  BE SET IN THE MAIN CODES, BUT THROUGH A CALL TO SOME INIT
  FUNCTIONS CONTAINED IN THE BASIC MODULE ITSELF.
  THE IDEA IS THAT THE BASIC VARIABLES SHOULD BE USED AS
  READ-ONLY. UNFORTUNATELY IN F90 THERE IS NO POSSIBILITY
  TO SET A READ ONLY ATTRIBUTE.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@702 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-08 08:43:25 +00:00
sbraccia 7802c6c40c Calls to broadcast replaced by calls to mp_bcast everywhere. 
All kinds ionic dynamics are done by a single cpu (see move_ions.f90).
After the ions are moved the new positions (and other information) are
broadcasted to all other cpus.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@701 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-07 17:18:22 +00:00
giannozz 2e392e6b64 Cleanup in CPV: no more SSUM and CSUM 
Modules/smallbox.f90 should work again


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@700 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-07 16:37:10 +00:00
profeta 60306ef550 workaround for ifc7.1 (use module cell_base instead of brilz) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@695 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-05 11:33:55 +00:00
profeta 64be6ef603 lots of cleaning, explicit variable in use modules 
bug solved in efg


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@694 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-05 09:16:17 +00:00
cavazzon 2b9008ea8a - More merging between CP and FPMD 
- some common NEB modules moved to Modules directory
  others NEB modules will be moved soon


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@687 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-29 23:30:07 +00:00
profeta ed16640a70 start adding a paw module outside pwcom 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@680 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-26 15:33:58 +00:00
sbraccia b893fdb844 oops ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@679 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-26 15:24:50 +00:00
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
degironc c15f761d2f contribution to the stress from derivative of the bessel function is obtained 
form the already available interpolation table.
non-local stress calculation is much faster


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@504 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 12:44:53 +00:00
sbraccia 0b32850e1f General Cleanup. Some problems related to the use of local pseudopotentials have been fixed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@502 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 12:01:13 +00:00
giannozz 9c66ff989f machine.h: #define ZHETRD ZHETRD confuses pgi compiler 
Once again: case of local potentials only (H) fixed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@501 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-21 17:19:30 +00:00
sbraccia ce4506716b Obscure messages about gamma and noncolin modified. 
Version number updated to 1.4.0.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@500 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-21 16:40:09 +00:00
sbraccia fc230d7a2a I apologize for the orrible mistake in the previous commit 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@499 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-21 15:13:56 +00:00
sbraccia 47ddca9eaf Fixed some problems with ethr. Comments have been added here and there. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@498 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-21 14:41:25 +00:00
sbraccia 2efd90d37f General cleanup. The threshold for diagonalization (ethr) is now fixed to 1.D-5 at the first scf iteration (iter=1). A check is then performed to verify that the resulting density is adeguate (dr2/nelec > ethr). If it is not the diagonalization goes on with a smaller ethr. For iter > 1 ethr is updated with the old recipe. Also added a warning in update_pot that indicates "problems" in the wfc extrapolation. This problem has not yet been fixed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@495 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-20 12:26:22 +00:00
ballabio 69d01f7c9c added missing "only: nrxx" [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@493 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-20 10:07:42 +00:00
giannozz dc7b409b44 cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@492 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-19 21:05:26 +00:00
dalcorso 5a9c3debd0 Misleading error message corrected. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@491 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-19 10:57:53 +00:00
dalcorso c5baf9fdae Additional check for fixed occupations. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@490 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-19 10:53:55 +00:00
giannozz 382c9fdf2d cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@489 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-17 13:44:31 +00:00
giannozz 142e408451 cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@487 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-16 09:18:28 +00:00
giannozz cd8242ad9a Some cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@486 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-15 15:50:19 +00:00
giannozz d0961d38ac out-of-bound error in Berry Phase calculation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@485 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-14 20:14:07 +00:00
sbraccia 63ab0a4aa5 npw=npwx no longer needed (line 38). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@484 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-14 14:08:26 +00:00
sbraccia 4c30bb71a3 Again a fix for the array out-of-bounds problem. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@483 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-14 14:03:12 +00:00
sbraccia a7c6be7fc2 A check for out-of-bounds error on the array gk has been added. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@482 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-14 08:58:46 +00:00
sbraccia 4a45541488 Fixed a bug in the wavefunctions extrapolation. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@481 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-13 14:49:17 +00:00
sbraccia 7da6c0ffb3 Cleanup. Minor bugs fixed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@472 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-09 10:20:00 +00:00
sbraccia eed2b77ebd A bug in the computation of the error in a neb calculation has been fixed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@469 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-08 12:38:48 +00:00
cavazzon bb4db10003 - FPMD prepared for NEB 
- variables in module pwcom/varie moved to Modules/control_flags
- module PW/format moved to Modules/format
- in module PW/supercell added workaround for AUTOMATIC variable and
  AIX compilers
- PH Makefile added rbecmod.o


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@468 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-07 22:54:02 +00:00
giannozz 3eae140f76 More uninitialized variables have been initialized 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@467 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-06 16:53:55 +00:00
giannozz 183a01bc5e Check on undefined variables, out-of-bound arrays 
Several implicit none re-added, pwcom modules split


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@466 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-06 10:53:30 +00:00
giannozz 5a8c4a05dc Tabs removed (again) 
NEB/ removed from makedeps.sh
plotrho: added possibility to have contour lines of various type
A few undefined variables defined (again)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@465 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-05 18:11:01 +00:00
degironc 2447e3c622 29 Dec 2003 kpoint_grid: 
- Bug fixed. Array wk(:) was temporarily used beyond its
                range and in some cases, with very large number of k-points,
                the code dumped or gave totaly wrong numbers.
              - Symmetry k-point reduction algorithm exploits now the
                knowledge of the ordering of points in the list. It is
                much faster, in particular for large grids (as those
                needed for el-ph interaction for instance).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@463 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-29 11:39:02 +00:00
sbraccia 3a4d6e8d5c Minor bugs in BFGS structural relaxation fixed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@462 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-18 13:39:53 +00:00
dalcorso 3a2322f423 Updated the call to v_xc. If uncommented the calculation of etxcc 
is now working again.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@460 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-17 15:38:44 +00:00
sbraccia c690c6d228 The trick suggested by Francesco Antoniella ( input from file ) is now coded 
in iosys (input.f90).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@456 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-16 15:43:57 +00:00
giannozz 75d26e1992 Berry-phase bugs fixed (Oswaldo) 
Added trick by Francesco Antoniella to allow reading from file

CVr: ----------------------------------------------------------------------
CVr: ----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@455 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-16 08:31:23 +00:00
giannozz 7c4f3cf840 Documentation updated to reflect merge of Gamma and k-point versions 
variable filpun removed everywhere


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@454 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-11 11:10:03 +00:00
sbraccia 99488607a6 Makefile for unified pw. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@450 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-10 15:11:06 +00:00
sbraccia 2f4d7baded PW, Gamma and NEB are now unified. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-10 14:57:07 +00:00
sbraccia 506600d510 Yet another bug in CI_scheme = 'manual' (neb code). 
Cleanup.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@446 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-09 08:16:59 +00:00
giannozz 7fcd5e1a3c NEB at gamma (NEB/pwgneb.x) is now available. 
Problem with starting_magnetization in NEB code fixed
Misc documentation updates
chdens : fixed XCRYSDENS output (Tone)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@443 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-04 11:41:08 +00:00
sbraccia 7649da5ee6 NEB at gamma (NEB/pwgneb.x) is now available. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@442 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-04 09:51:26 +00:00
sbraccia 8f15acb3aa Fixed a bug in parallel execution of a bfgs relaxation. 
Now pwneb.x executes example3 correctly also in parallel.
Removed a call to check() (in ions.f90) since it is no longer needed.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@440 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-02 16:54:52 +00:00
ballabio ff247c327d Cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-02 15:47:00 +00:00
giannozz fd6348978e spin-polarized calculations: at least one value for 
starting_magnetization must be explicitly set in input
(fixed previously introduced bug).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@438 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-02 14:28:22 +00:00
sbraccia d2bb118bbf Some unused variables removed. The local variable root has been substituted 
with ionode_id.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@428 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 17:23:18 +00:00
giannozz 37d70e62b2 Fixed bug if Gamma+doublegrid 
Misc cleanup (tabulators), doc. update


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@425 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 15:20:29 +00:00
moscac 8e19250404 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@404 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-19 13:08:23 +00:00
sbraccia b3127cda0a An IF statement (line 119) that causes an array ot of bound exception on alpha 
compiler has been modified.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@403 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-18 18:33:31 +00:00
sbraccia 87d29725af df_ns and dv_ns types changed from complex to real. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@398 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-17 09:25:28 +00:00
giannozz d49cc4fa3b Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@397 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-14 14:04:27 +00:00
giannozz 9c97c84c9c Compilation problems (residual "units" modules) fixed 
Documentation and ChangeLog updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@384 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-10 08:30:54 +00:00
cavazzon 9ce7263953 - bug (alpha compiler) reported by Sergey has been fixed 
- module filnam in pwcom moved to io_files module
- module units in pwcom moved to io_file

From now on, all file names and their unit and attributes (i.e. reclen)
should be defined in Modules/io_files.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@382 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-09 18:30:08 +00:00
cavazzon c5d8ff2f66 - unit 6 replaced by stdout in CPV 
- ^M removed from pseudo files
- wavefunctions arrais moved to module
  wavefunctions_module, common to all codes
  this is required to reduce duplicated subroutine
- new lapack subroutine, called from PWCOND,
  added to lib/lapack.f lib/lapack_ibm.f


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@381 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-09 10:42:50 +00:00
moscac 15c11d9241 file addusforce of noncolin unified with the one in collinear version. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@378 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-06 16:39:22 +00:00
cavazzon 40e943b6f4 ibm xlf bug workaround related to the "use only" sintax construct 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@377 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-06 15:35:23 +00:00
sbraccia 22d0180423 error in the module name fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@373 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-05 17:52:13 +00:00
sbraccia e1cfc215e0 input modified because of a bug in mpixlf_r compiler on ibm machines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@372 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-05 17:31:50 +00:00
moscac 88566f1a21 input modified because of a bug in mpixlf_r compiler on ibm machines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@371 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-05 17:22:35 +00:00
sbraccia 227703ccef Error messages are written on unit = *. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@367 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-04 13:05:00 +00:00
sbraccia 24ce939aeb Unit stdout (set in Modules/io_global.f90) is used to write on standard output 
instead of 6 or *.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@365 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-04 10:53:05 +00:00
sbraccia 33921e1f1e iunsdtout removed by PW/pwcom.f90. The unit for standar output (stdout) 
is contained in Modules/io_global.f90.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@362 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-03 18:13:21 +00:00
sbraccia 03fe3ac840 Two units have been added (iunstdout and iunneb) to rationalize the output. 
iunstdout will substitute 6 everywhere.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@361 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-03 16:00:45 +00:00
moscac cd6efe6773 non collinear input variables put into input.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@359 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-30 13:56:34 +00:00
moscac a4bc8d02bd *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@358 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-30 13:40:10 +00:00
giannozz e34c8c50e3 Several Gamma-specific routines merged into PW/ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@356 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-29 18:53:40 +00:00
giannozz fb4188d994 More Gamma cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@354 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-29 17:45:55 +00:00
sbraccia a83a253232 nbnd = NINT( nelec ) / 2.D0 => nbnd = NINT( nelec / 2.D0 ) 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@352 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-29 13:00:41 +00:00
sbraccia e2644e0f79 USE pwcom has been splitted in several USE ..., ONLY : ... 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@351 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-29 11:34:53 +00:00
sbraccia f25926898e LOGICAL variables lbfgs, lmd, lneb added in MODULE varie. They are 
intented to replace iswitch, at least when new code is written.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@350 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-29 10:46:22 +00:00
giannozz 376f7880a3 option -D__LAM was not working in same cases (Michele) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@348 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 18:15:32 +00:00
giannozz 078528c09f Minor compilation problems due to formats 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@347 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 15:01:24 +00:00
giannozz 9019a8fb5e data_structure merge with Gamma-only code completed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@345 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 11:46:19 +00:00
sbraccia 0c81c4f2c3 In allocate_nlpot arrays ns and nsnew are allocated also when lda_plus_u = .FALSE. 
(see comment at lines 98-100 ).
In clean_pw deallocation of g has been added.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@342 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 10:28:16 +00:00
giannozz c67ca51067 minor things: "external ::", examples for noncolinear case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@341 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 08:05:14 +00:00
sbraccia 70b8aba121 A bug that I introduced in electrons.f90 (line 145 "==" instead of ">=" ) has been fixed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@339 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-22 08:24:00 +00:00
giannozz 57d733a8b0 Added SAVE to all modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@336 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-17 12:03:47 +00:00
giannozz ecc6fd0eda sp4 compilation glitches 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@335 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-16 17:41:11 +00:00
giannozz bba38fd761 bfgs modified to work with arbitrary components of the atomic positions 
kept fixed (Carlo Sbraccia)
"Total force" now prints a more sensible quantity:
\sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)|
Cleanup in several routines and in modules.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-16 16:30:12 +00:00
degironc 35f27d35a6 poolscatter needs to distribute k-points related stuff (et and wg) with the 
correct "granularity" (kunit), otherwise an erron in the phonon code arise
when used with pools.

SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@331 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-15 11:43:19 +00:00
giannozz 9e3fedec2c phonon: added comments to remind why dbecsum is summed 
over processors; various calls to setv removed
Second occurrence of wsinit and wsweight removed
Unit number cleanup (solves problem with conflicting units)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@329 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-15 11:40:07 +00:00
dalcorso bf7fb98555 Unit conversion was inconsistent with the definition in INPUT_PW. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@326 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-06 13:21:15 +00:00
giannozz 68d5d51797 changes for HP PA-Risc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@324 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 17:30:09 +00:00
giannozz 1361c7ba39 misc. cleanup, postprocessing adapted to last changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@323 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 16:47:21 +00:00
cavazzon 1d34b5c0a8 non collinear spin version of PW, 
contributed by Adriano Mosca Conte,
added to the repository.
The non collinear code has required
a new module "wavefunctions" containing
"psic" and "evc", that no longer belong
to pwcom.

use: cvs update -d

there's a new example (example13), that is not
yet complete, I'm waiting for the appropriate
pseudopotential from Adriano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@322 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 14:01:11 +00:00
cavazzon cbff0f48de different modules containing filenames and directories 
substituted by common module:
Modules/io_files.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@317 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-23 14:45:12 +00:00
giannozz ce8515b1be many calls to "setv" replaced by f90 assignements 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@314 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-17 21:50:03 +00:00
giannozz e212a3e854 Wrong coordinates written if atomic_positions='crystal' 
Errors in makefiles for cygwin and hp
Various compilation problems for t3e, alpha


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@313 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-17 08:36:08 +00:00
giannozz c11ace308e More NEC-SX6 fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@308 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-10 07:42:32 +00:00
giannozz 4bbeecabd5 Added consistency check for DFT read from PP files. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@306 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-09 10:10:13 +00:00
dalcorso ba72986720 Temporary bug fix with imix>0: In nscf calculation we start from the scf 
potential, not charge which is rewritten by punch.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@305 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-09 09:51:40 +00:00
giannozz 2a38c06ed0 Fixes for NEC SX6 (Guido) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@302 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-05 13:59:42 +00:00
giannozz edf40097d7 Integer overflow in memory.x fixed (Adriano Mosca Conte) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@299 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-02 14:17:19 +00:00
fabris 033a080ddd parallel and more robust version of DIIS diagonalization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@297 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-02 12:43:13 +00:00
cavazzon 0afcf95c6f io_base logic simplified even more, 
variable wf_collect added to the control namelist.
This logical variable will be used in pw to
collect wave funcions at the end of a parallel run.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-02 09:16:09 +00:00