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330 Commits

Author SHA1 Message Date
giannozz a75c83beb2 Merged noncolinear and colinear symmetries (routines sgama, irrek). 
Variable degspin removed, constant degspin=2 left.
Please check for unintended effects!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@906 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-21 16:19:20 +00:00
giannozz a67b37ffaa Calculation of E local not correct in pw2casino (noticed by Dario) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@881 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-13 10:04:25 +00:00
giannozz 2da5c01765 becp = <beta|psi> allocated only when needed (except in phonon where it is 
still allocated at the beginning) - misc cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@878 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-11 21:08:21 +00:00
giannozz 097c76c675 Makefile and doc update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@877 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-11 08:46:53 +00:00
giannozz 68b075c1ae Cleanup: pwcom no longer used in PP/ 
qgm is now a local variable as it should be


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@867 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-08 10:24:24 +00:00
cazzato b90bb38b9b *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@865 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-07 17:33:12 +00:00
cazzato db23f632d6 the new punch routine, which writes on the .save file (instead of .pun), 
is now the default. Moreover, if the wf_collect flag (in the control namelist)
is true, it collects all wave functions and store them in the same file.
The phonon and postprocessing codes can handle this new .save file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@864 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-07 17:21:24 +00:00
ballabio eb22926786 added support for g95 
several small fixes to get it to compile [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@859 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-06 13:06:16 +00:00
dalcorso ff207d8c52 Added two routines for s.o. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@843 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-30 14:58:05 +00:00
giannozz 04fc1b9d21 DIRECT_IO_FACTOR for intel compiler reverted to 8, compiler option used 
instead. Lowdin charges are printed for each spin component (PG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@842 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-30 14:26:52 +00:00
dalcorso aef6ec462c Introduced variables for spin-orbit support. Changes on these 
routines are due to the fact that dvan becomes spin dependent and has
an additional index.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@839 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-30 08:51:31 +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
profeta 8658b2589a ntypx was no more defined 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@827 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-27 16:33:07 +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
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
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
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
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 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
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 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
giannozz 7897695824 Minor bugs: 
*  planar average crashed if used with a cubic system
  *  Gamma-only phonon code not working for Raman calculations
     in some cases


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@743 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-24 15:41:46 +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 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
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 d91860df21 Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@725 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-15 15:04:26 +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 608a925987 added reference to routines called by neb_base 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@720 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-15 09:23:46 +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
profeta 9f32c91f8b forget to multiply efg correction by kpoint weight 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@710 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-10 16:20:59 +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
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
giannozz 1f507a250f outdir was read but not used 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@699 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-07 13:54:31 +00:00
profeta b8b2087526 swap loop over spin and k-points 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@697 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-07 13:33:36 +00:00
degironc e202a83f07 more init_pool calls removed (already contained in startup) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@696 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-05 17:42:40 +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
giannozz a97a4c84cd Excessive check in PP/punch_plot.f90 if gamma_only (Antonio Tilocca) 
PLEASE VERIFY!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@693 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-04 10:27:11 +00:00
profeta 7f7bc32c6a Calculation of NMR parameters Cq and eta in efg 
some output formatting


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@689 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-01 16:55:18 +00:00
profeta 815b7622ee misplaced 'implicit none' makes ifc stop 
PP Makefile did not find neb object


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@688 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-01 15:38:01 +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
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
profeta f4c819bf44 bug in for nspin=2 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@624 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-19 13:42:56 +00:00
giannozz 659e8a81a5 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@621 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-19 10:48:07 +00:00
giannozz c1608fd91e More last-minute fixes - tag pw-2-0 added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@620 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-19 10:11:24 +00:00
profeta 65c699f202 write to stdout. 
move reduce out of the loop
change PARA in __PARA


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@619 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-19 09:16:51 +00:00
giannozz bc5e66edc4 pw2casino (pw2muchcasino?) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@618 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-18 18:33:00 +00:00
profeta 7941cb1082 first parallel version (npool=1) 
produce one file by processor


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@616 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-18 16:38:13 +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
giannozz ab5ffd7887 Minor things 
Tuesday morning the package will be released - please check that
everything is in good standing


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@590 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-12 17:18:41 +00:00
profeta 6ecc4c22d2 Correct nonlocal energy in US case 
MP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@585 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-11 14:12:17 +00:00
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
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
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 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
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
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
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 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
giannozz d945eb72c0 Recently introduced bug (interpolation table not initialized) fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@528 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 13:42:51 +00:00
degironc 5ee19285b7 read_io_header split from plot_io in order to avoid fake allocations otherwise 
needed when calling plot_io with iflag=0


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@527 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 12:31:56 +00:00
sbraccia a472d7bc6b Again arrays not allocated ... (note that the fix is far from being elegant) 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@524 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-26 16:46:24 +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
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
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
cavazzon 4b8e55f7a8 bug fix, array dimension related to nspin variable 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@488 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-16 13:54:47 +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 406aa7eb33 DOS in parallel execution fixed (in part: pools not implemented) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@471 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-08 17:55:49 +00:00
cavazzon 586da59944 - spin components extraction for pw2wan 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@470 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-08 17:22:25 +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
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 2329f56973 D3, PP, PWCOND Makefiles adapted to the new PW routines. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@453 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-10 16:42:27 +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
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 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
cavazzon 12a8b5b560 bug fix in atomic coordinate conversion 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@379 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-06 17:43:12 +00:00
sbraccia b33c2e1f64 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@375 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-06 09:41:13 +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 e7b0ce982f Gamma code cleanup: becp is allocated when used and then deallocated, 
obsolete module gamma removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@353 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-29 14:05:29 +00:00
giannozz 16a32d5971 Input documentation (sort of) for projwfc 
Added template for developers' guide - please read sec.1.1


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@337 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-21 08:56:27 +00:00
giannozz dd484a9c2f PW/input.f90: lattice parameter a converted to wrong units if input 
is given as a,b,c,cos(ab),cos(ac),cos(bc) instead of celldm(:)
upftools/cpmd2upf.f90: wrong conversion due to Rydberg-Hartree mess
Minor cleanup.  Band plotting may output data in xmgr-readable format


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@327 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-08 15:55:15 +00:00
cavazzon 194b09d087 pseudopotential for example13 added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@325 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-06 07:37:27 +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
giannozz d44dc1ac81 Cleanup of PP routines - band plotting simplified 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@321 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 11:17:13 +00:00
giannozz 0462b8441d tics missing in band plot 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@320 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-02 16:55:39 +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
cavazzon d60b7d689b interface for wannier code modified 
for parallel execution


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@310 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-11 15:35:48 +00:00
cavazzon 296b7de4c7 interface for wannier function code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@307 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-09 13:35:18 +00:00
dalcorso 5fc5c9148f Added output_format=5 to produce output .xsf also when e1,e2,e3 are given 
in input. (In the old version it was iflag=30)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@293 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-01 14:01:42 +00:00
giannozz d0706224d4 Version number centralized in Modules/version.f90, updated to 1.3.0 
Auxiliary programs in pwtools/: equation of state (ev.x),
distances/angles (dist.x), k-point generation (kpoints.x).
D3 fixes (maybe). Misc cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@291 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-29 17:15:25 +00:00
dalcorso f31f739216 Small change of format. Needed with large and negative atomic coordinates. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@285 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-20 16:19:46 +00:00
giannozz 7c657dc0ff punch_band.f90 works in parallel. Misc cleanup. "aceived" => "achieved" 
nelec, nelup, neldw may be real (PW only: CP, FPMD to be verified)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@284 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-20 16:16:26 +00:00
giannozz f4c0bdf1de PP/start_postproc.f90 cleanup. Manual updated. Some error messages clarified. 
Example for Berry phase updated (BEWARE: space needed between card and option
after last changes to input!!! K_POINT{automatic} => K_POINT {automatic} )


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@283 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-11 17:48:04 +00:00
giannozz 0cd76c7b27 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@280 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-29 17:38:08 +00:00
giannozz 1e96236fdd punch_band did not compile 
plotband: do not stop in spline interpolation for silly reasons


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@279 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-28 17:36:47 +00:00
giannozz 85162b6006 cell parameters in the case ibrav=0 back to previous convention 
(as documented in INPUT_PP). Misc. cleanup, manual updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@278 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-28 15:03:32 +00:00
cavazzon 285ca9c5db Bug fix, jumps to labels inside if blocks (from outside) are not allowed! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@277 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-25 12:26:52 +00:00
giannozz 401f236aca clean_pw cleaned 
symmetries are always applied in non-scf calculations
(with the exception of Berry-phase calculation):
use nosym=.true. to prevent generation of additional points
Example for STM added


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@274 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-23 12:18:52 +00:00
dalcorso dc79f5caa6 Bug fix: the call to latgen was not compatible with the new routine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@273 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-23 09:56:22 +00:00
cavazzon 70f5af41c5 small fix, use of prefix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@268 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-22 08:48:17 +00:00
dalcorso 62f08b789f Small changes in the control flow. Dipole printed only when computed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@265 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-21 08:29:01 +00:00
giannozz 6b9b7b9725 Atomic positions are written in a relaxation run in input units 
The unit cell can be given using crystallographic parameters a, b, c,
(all in A), cosab cosac, cosbc .  Misc. cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@263 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-11 15:16:00 +00:00
giannozz 4698704b6c Cleanup: latgen, punch_band (algorithm for band tracing improved) 
Minor changes to bp_c_phase to avoid compiler warnings
Options for LAM MPI added (as suggested by Cangiani)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@260 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-09 09:06:23 +00:00
giannozz 61ba3c484f Please update ALL Makefiles when adding new files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@258 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-07 10:07:20 +00:00
giannozz 7f479705f9 - CP : calls to "sph_bes" fixed, variable-cell is working again 
- PW : examples for conjugate gradient diagonalization


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@255 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-01 15:00:30 +00:00
dalcorso 9de24e53b5 Energy and forces with a finite electric field. 
Added the possibility to subtract the dipole field
for slab or molecule calculation.
(See  PRB 59, 12 301 (1999) and PRB 63, 205426 (2001).)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@252 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-30 14:09:05 +00:00
dalcorso d4ac74ca37 Generalizzata average.f90 in modo da poter fare medie planari sui piani che si 
ottengono tenendo fisso uno qualunque degli indici della mesh di fft.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@251 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-30 08:11:42 +00:00
cavazzon de9a865b6c subroutine latgen and volume moved to flib 
and used by all codes,
as common latgen it has been used the one contained in CPV,
sice this version solve some problems related to left-handed cell

new common module ions_base with ionic basic variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@247 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-25 12:43:25 +00:00
cavazzon 21187430a4 More common modules for grid dimensioning, 
recips.f90 moved to flib and used by all codes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@245 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-24 21:38:49 +00:00
giannozz a8bbb6a06a PW/startup.f90: longer character variable np needed 
Band extraction moved out of PP/pp.x, into PP/bands.x
Band plotting program (PP/plotband.f90) added
Misc corrections


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@244 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-20 15:30:55 +00:00
giannozz d40e657e00 Minor glitches in PW/readpp.f90, PP/plotrho.f90 fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@242 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-18 14:58:40 +00:00
cavazzon 43a1d1d340 fix for new output filenames (prefix added) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@241 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-18 13:57:06 +00:00
cavazzon abf65ed610 added interface to wannier package 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@240 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-18 12:57:45 +00:00
giannozz b8c13f2a90 Minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@238 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-16 08:57:45 +00:00
giannozz 3a086b820c Installation cleanup; fftw are compiled by default 
All Makefiles updated for addition of Berry phase code
iargc, getenv, getarg preprocessed
Missing Blas/Lapack sources for pw added


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@228 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 07:43:14 +00:00
giannozz a48e8a85ec Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@219 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-28 14:53:30 +00:00
giannozz 02042117e2 postprocessing cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@210 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-14 11:48:50 +00:00
giannozz d37805e40d Doc for postprocessing in a single location 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@209 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-13 07:39:25 +00:00
giannozz fd05769db2 oops... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@207 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-08 17:02:26 +00:00
giannozz b493bc2f91 PP/chdens.f90 rewritten, different input 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@206 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-08 15:59:00 +00:00
giannozz 5772acd872 Some cleanup in ggen, __OLD_GGEN stuff removed, 
same code (almost) for PW and Gamma versions
version number updated,  manual updated
Lahey installation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@203 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-05 16:10:51 +00:00
giannozz 2970fd4810 Makefiles updated, Gamma updated, misc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@198 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-02 13:23:14 +00:00
degironc 92070bf269 more cleanup, mainly in PH dir 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@194 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-29 11:20:28 +00:00
cavazzon 23aec87a2f - more performance issues 
- ifdef __PARA removed from the main subroutine of PW, Gamma, D3, PP, PH
  now startup is called both for serial and parallel codes.
- cfts_3 included in fft_scalar ( tested for __AIX )
- module pencils in serial executions is no more needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@189 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-28 07:23:04 +00:00
cavazzon 616b483f36 Performance issues and Harware Performance Monitor 
interface for Power4 processor ( can by switched on defining __HPM )


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@187 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-24 22:10:04 +00:00
giannozz 93246242dc cft from cernlib moved to PP, more fft cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@183 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-23 07:53:18 +00:00
cavazzon 7705b68b8a function allowed moved to fft_scalar 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@182 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-22 21:45:49 +00:00
cavazzon 23634ce31b good_fft_dimension moved to fft_scalar 
small fix (most probably a typo) in scatter.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@181 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-22 21:26:28 +00:00
giannozz b58fd34c11 oops... PP/addusdens1d.f90 e PP/average.f90 usavano ancora la cernfft. 
Corretto, ma va verificato


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@180 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-22 20:07:23 +00:00
giannozz 126d78de8a FFT : Cern fft, option NOPENCILS removed 
Make.ibmsp modified to work without modifications for all codes
Misc minor changes. Initialization to zero added to regterg as well


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@179 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-22 19:34:27 +00:00
cavazzon 45858fb8bd Small fixes in Makefiles (consequence of the directory change of clocks.f90) 
..... fixed by PG few minutes ago!
PW interfaced to Module/fft_scalar.f90 when __FFTW is defined.
Extensive tests of parallel and serial execution for all codes,
has been done on ALPHA system.
In pw_examples/example6 found a problem in parallel execution with 4 procs,
related to stdin (I've got an end of file on stdin), no problem
for the serial execution.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@176 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-21 21:29:49 +00:00
giannozz 4d60840971 Makefile fixes (PP, PH, D3, Gamma) 
Calls to allocate_fft, ggen moved out of setup.f90
Minor change in mix_rho to reduce memory use
CPV: Exch_corr: gradr not deallocated in some cases


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@175 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-21 20:42:34 +00:00
giannozz be52103a27 All filenames => 80 char 
All directories=> 80 char
Filenames + directories + other => 256
---------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@154 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-12 19:25:08 +00:00
degironc ee14f0ed3c small I/O fix in projwave: ios is undefined for all nodes but the first, 
thus execute the call to errore based on ios value only for the first node.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@151 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-09 15:54:09 +00:00
giannozz ab5b6af5e5 D3/Makefile : missing add_efield added 
cegterg, regterg: use GEMM instead of GEMV, do not require
any longer evc, et to be dimensioned nbndx (et is now
dimensioned (nbnd,nkstot)) - misc. cleanup

Il calcolo di (H-eS)*psi ('update') nella diagonalizzazione iterativa
prendeva un tempo esagerato. L'ho modificata in modo da usare prodotti
matrice-matrice su tutti gli psi invece che matrice-vettore su ogni
psi, se piu' di 1/4 dei vettori non e' a convergenza. La cosa e' fatta
a naso e richiede ulteriori di prove, ma mi sembra che apporti dei
miglioramenti.

In TODO ho messo una lista di cose da fare.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@145 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-07 12:55:29 +00:00
dalcorso 513f48608f Introdotto il calcolo del dipolo di cariche localizzate al centro della 
cella unitaria in chdens (utile solo per molecole isolate).
Introdotta la possibilita' di aggiungere un potenziale a forma di dente
di sega al potenziale degli ioni per simulare un campo elettrico
finito. (by J. Tobik)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@141 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-03 15:35:36 +00:00
giannozz 96ea2f812f Do not restart bfgs from previous results if restart_mode='from_scratch' 
(this time correct)
BEWARE: tmp_dir => outdir in all namelists and examples
misc. cleaning


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@138 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-27 15:47:30 +00:00
giannozz a0cc0b1d7e - call to dvqpsi_us in PH/elphon.f90 updated with recent 
recent changes (could cause core dump)
- local_dos.f90 compilation error in parallel case
- more mpi_bcast => mp_bcast, misc. cleaning


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@131 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-21 16:20:59 +00:00
dalcorso 84c529b4d3 Inizializzata fast3d. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@128 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-19 18:02:56 +00:00
giannozz 4754cbcb87 data for preprocessing on parallel machines can be read from standard input 
problem when reading local potential on ibm-sp3 fixed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@123 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-14 10:22:48 +00:00
giannozz 7c0d2d8bef "configure" bug for pc cluster and intel 6 
Make.rules_cpp => Rules.cpp, Make.rules_nocpp => Rules.nocpp
lapack_mkl.f added, __MKL removed
Make.{fujutsu,sxcross}, compile error in restart.f90 (Guido)
electrons, punch_band, plot_bands: use the same format
for reading and writing eigenvalues


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@119 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-10 14:49:21 +00:00
degironc bbe296e287 PDOS for l=3 are now allowed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@118 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-10 10:58:49 +00:00
giannozz c128a37fe2 duplicated routines in lapack removed 
Makefile in PP, PH, D3, Gamma fixed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@117 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-08 16:35:47 +00:00
degironc 43d92374c7 3 mar 2003 PP/dos.f90: density of state is written in #state/eV vs eV 
(it was written in #state/ryd vs eV) .
             PP/projwave.f90: pwojwfc.x writes on standard output projections
               on atomic states in a "human-readable" format, it writes
               atomic-projected dos on files with self-explanatory names
               ( such as 'prefix'.pdos_atm#1(Ni)_wfc#2(d) in example8 ).
               A variable io_choice= {'standard' | 'files' | 'both'} in
               the namelist specifies where output is written.
             example8: generation of pdos added to the example.
             example1-9:  modified so that 'cd results' statement is
               executed before 'rm -f $TMP_DIR' one ... Otherwise defining
               the current directory as TMP_DIR would result in removal of
               all files in the example directory.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@111 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-03 11:51:04 +00:00
giannozz 5542a00340 Misc. installation and doc fixes 
T3D, T3E, __CRAY => __T3E  ; PC => __LINUX


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@99 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-27 13:59:04 +00:00
degironc f07110cdb3 27 feb 2003 Bug in PW/new_ns.f90 (Lixin He) fixed 
Symmetrization of occupation matrix ns needed for LDA+U
             calculations used incorrectly d2 matrices instead of their
             transponse. Similar error corrected also in PP/projwave.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@97 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-27 10:00:00 +00:00
giannozz afb4531f8e Bug in Gamma/raman.f90 fixed 
Bug in PP/work_function.f90 fixed (sort of)
LIB, LIBS => LIBS in all Makefiles


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@91 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-24 20:53:26 +00:00
cavazzon d16e2e87f7 - AIX changed in __AIX 
- Machine file Make.ibmsp now is common to all codes,
  Make.cp.ibmsp removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@90 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-23 11:34:24 +00:00
giannozz 9e3a2de758 Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" 
bug in io_base fixed
PARA => __PARA
cinterpolate moved into interpolate


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-21 14:57:00 +00:00
dalcorso e57b78c664 Introduced the possibility to plot |psi|^2 * sign(psi) for real wavefunctions 
at the Gamma point.  (ADC)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@85 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-19 17:15:39 +00:00
cavazzon 92b9450601 Makefiles and Make.sys files changed, 
now everywhere the linker is "LD" and the linker flags are "LDFLAGS"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@76 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 23:36:46 +00:00
giannozz 6f411ee88e Compilation error fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@69 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 08:15:41 +00:00
degironc 5cfeb5079b 10 feb 2003 lda+u stuff modified in order to work also for non-d 
localized orbitals. Hubbard_l=0,1,2,3 are now possible.
             It has been tested that calculations done for Hubbard_l=2
             are reproduced. More testing on non-d material needed.
             SdG + Gabriele Balducci


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@57 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-10 08:58:33 +00:00
giannozz d852392cab module allocate, calls to mallocate, mfree removed 
pointers replaced by allocatable whenever possible


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-07 16:04:36 +00:00
giannozz 90645c698b Ultimi dettagli, 1.2.0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@35 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 09:37:09 +00:00
degironc 5ee4ae4e6d formattazione piu` leggibile qui e la 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@33 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 08:17:04 +00:00
giannozz 1a70ac59e9 New chdens from Tone 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@30 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-28 18:47:19 +00:00
giannozz 43433b42cd Manuale, dynmat.f90, copyright, misc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@29 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-28 12:28:11 +00:00
giannozz 76abd7d345 More manual updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@26 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-27 18:05:35 +00:00
giannozz 99d3a31e2e Makefiles modified to work if some directory is missing 
INSTALL file added, pwdocs/INSTALL.obsolete obsoleted,
README worth reading, misc. cleaning


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@20 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-25 18:05:41 +00:00
giannozz 9ff317d9f7 Ancora piccoli problemi con i Makefiles 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@17 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-23 18:01:27 +00:00
giannozz 4ae5fada80 Ancora Makefiles e affini - PG 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@16 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-23 16:30:59 +00:00
giannozz ac9f2144c0 O-sesame 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-19 21:58:50 +00:00