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Author SHA1 Message Date
dalcorso 8234ba2542 An old version of the compute_ppsi.f90 routine was committed. 
Bug fix in the parallel case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3590 c92efa57-630b-4861-b058-cf58834340f0
 2006-12-06 15:43:27 +00:00
dalcorso 4ae5643260 Small problem with make tar. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3589 c92efa57-630b-4861-b058-cf58834340f0
 2006-12-06 13:49:03 +00:00
giannozz 9e86b75f67 No reason to have in the same routine both nsp and ntyp pointing to nsp 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3588 c92efa57-630b-4861-b058-cf58834340f0
 2006-12-06 13:13:53 +00:00
dalcorso 84d83c2309 Added a routine that writes on file the matrix elements of the p operator. 
Compute_qdipol.f90 moved to the PW directory.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3587 c92efa57-630b-4861-b058-cf58834340f0
 2006-12-06 10:39:16 +00:00
giannozz d4da64ec0c More cleanup from Axel: 
- workaround for gfortran (it is sort of working)
- single precision constants promoted to double precision
- dfloat-> DBLE
- DIMAG ->AIMAG
- DCMPLX->CMPLX
Note that ALL calls to dfloat, dimag, dcmplx have been added recently,
since I removed all of them no more than a few months ago


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3586 c92efa57-630b-4861-b058-cf58834340f0
 2006-12-02 17:58:50 +00:00
giannozz 1e235af88b More patches by Axel: all occurrences of "index" replaced by "idx". 
"index" is an instrinsic and shouldn't be used as a variable.
control-M characters removed from qexml.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3585 c92efa57-630b-4861-b058-cf58834340f0
 2006-12-01 14:41:55 +00:00
giannozz 6c2b6abe1c Axel's patch for times - should hopefully work on all machines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3584 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-29 09:05:35 +00:00
giannozz 6bc54e352d Some more cleanup of the noncolinear case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3583 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-29 08:40:05 +00:00
giannozz ffb671c18b wfcatom and swfcatom have two indices also in the noncollinear case, 
in analogy to evc.

Apparently swfcatom_nc was used but not allocated in noncollinear
calculations with LDA+U (not sure it was implemented, though)

There is still something I don't understand in wfcinit: the starting
wavefunctions needs to be set to 0 for n>npw at the end of the routine,
while it should be sufficient to clean them at the beginning. This might
be a sign that we are overwriting a zone that should not be overwritten.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3582 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-28 17:25:00 +00:00
giannozz fa33e60827 Forgot to remove iceil.o from the makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3581 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-28 14:05:09 +00:00
giannozz 49bbd2debf More cleanup from Axel 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3580 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-28 08:20:23 +00:00
giannozz 051e53fa77 Unused routine deleted 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3579 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-28 08:18:28 +00:00
sbraccia cd13fca1f7 Estimator for the efficiency of the parallel diagonalizer updated to the 
new version of parallel Davidson (it checks the efficiency of the generalized
eigensolver). C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3577 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-27 22:26:55 +00:00
giannozz 84610c754e Obsolete file removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3576 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-27 17:00:48 +00:00
sbraccia 1941a5ceaa Fixed a nasty bug in the algorithm for parallel inversion of a triangular matrix. 
This was probably responsible for the crashes of the parallel version of Davidson.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3575 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-27 16:04:25 +00:00
giannozz 6e55c387ee Axel's patch: removal of unused variables, replacement of variable "index" 
with a less dangerous "idx" ("index" is an intrinsic: some compilers may
complain, or even do strange things)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3574 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-27 15:06:51 +00:00
giannozz dc6d1c35e6 Removed multiple prints in parallel execution (Giovanni Cantele) 
Removed unused variables (Axel)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3573 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-27 14:42:47 +00:00
giannozz 914e901c3d Wavefunctions in pwscf are stored also for the noncollinear case 
as the usual two-index array evc(2*npwx,nbnd), no longer as a
different three-index array evc_nc(npwx,2,nbnd).

I am not really sure that this way is better than the previous
one: sometimes it is more convenient, sometimes it is less, but
I think that having the same array makes easier the transition
to a code that keeps everything in memory. Apologies to anybody
preferring three indices: anyway the physical memory layout
hasn't changed, so the transition from three-index to two-index
arrays shouldn't be a major problem


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3572 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-27 12:47:25 +00:00
dalcorso 72ebd925a1 Added two flags, lrpa and lnoloc to print the dielectric constant 
calculated with DV_xc=0 (RPA), or with DV_H=0 and DV_xc=0.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3571 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-27 08:58:23 +00:00
sbraccia db435eee07 Fixed another bug related to a missing communicator. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3570 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-27 00:54:55 +00:00
giannozz 389fcf5872 dependencies updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3569 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-25 10:47:06 +00:00
giannozz 20771d8d9c Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3568 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-25 10:45:31 +00:00
giannozz 4f9753d5c5 "make tar" saves makefiles in VIB and ifcmods.sh that should be there 
Compilation for VIB fixed.

This is the N-th and last time I fix a problem introduced by somebody
else in VIB/: next time I will disable its testing and leave it rot.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3567 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-25 10:34:34 +00:00
giannozz d0035e974e Minor correction 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3566 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-24 11:51:42 +00:00
giannozz f866bc8bed Modified to read fhi format also with abinit header 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3565 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-24 11:42:04 +00:00
cavazzon 7652cc7cb0 - updates required for large simulations on Cray XD1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3564 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-23 10:55:19 +00:00
cavazzon c14512f2ac - epsilon documentation updated, 
contributed by Andrea Benassi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3563 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-23 10:48:06 +00:00
cavazzon 559db6c667 - last minute updates, by Andrea Benassi 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3562 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-23 10:47:12 +00:00
giannozz 96b6c70032 Added the code, written by Andrea Ferretti, that reads the QE file format 
(mostly) independently of the QE variables and data set - for the time
being it is just added with no documentation and is not compiled


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3561 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-23 08:37:54 +00:00
cavazzon 11e58a93a9 - fix for a minor bug, and updates, 
contributed by Andrea Benassi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3560 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-22 16:09:55 +00:00
dalcorso 6b75caab1a Bug fix: US effective charges and dynamical matrix were wrong in insulators 
when nbnd > nelec/2.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3559 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-22 10:54:28 +00:00
giannozz 930d0ecdae dependencies updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3558 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-22 08:52:07 +00:00
giannozz 86c9a60728 Minor error fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3557 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-22 08:49:49 +00:00
giannozz 0ae95f9aa1 Removed control-M from file 
make.depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3556 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-22 08:38:50 +00:00
giannozz d6b225ee57 Removed DOS end-of-line characters control-M : 
they break the script that automatically finds dependencies

control-M characters can be removed using:
cat file-with | tr -d ^M > file-without
where ^M = "control-V control-M"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3555 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-22 08:37:29 +00:00
cococ 6eca780f78 added pres_ai_mod.o to compile input_parameters and read_namelists 
----------------------------------------------------------------------

Modified Files:
	PH/Makefile PW/Makefile
----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3554 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-21 00:49:08 +00:00
cococ 9e8d8d3df3 added essential documentation to perform finite pressure MD simulations 
----------------------------------------------------------------------
Modified Files:
	INPUT_CP
----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3553 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 20:14:23 +00:00
cococ 0ac9a76b68 These modifications are part of the implementation of the finite pressure and 
surface tension calculations for isolated systems
----------------------------------------------------------------------
Modified Files:
	Makefile control_flags.f90 input_parameters.f90 make.depend
	read_namelists.f90
Added Files:
	pres_ai_mod.f90
----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3552 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 20:11:43 +00:00
cococ 5ad6f115ce These modifications are added to enable the computation of the "quantum 
Volume" and the "quantum surface" of an islated system to perform finite
pressure and/or finite surface tension MD simulations. For details look
PRL 94 145501 ('05).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3551 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 20:09:00 +00:00
giannozz 3f984f60c7 Subspace parallel diagonalization disabled unless one specifies 
diagonalization='david+para' . This is a temporary fix until the
reason for weird crashes is clarified


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3550 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 16:45:30 +00:00
giannozz 9c023d57e3 Version number in manual updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3549 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 16:44:16 +00:00
giannozz 8186b74919 Updated example for wannier function dynamics, by Manu 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3548 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 16:25:00 +00:00
giannozz 8ed4b6b4b6 Yet another glitch in the spherical bessel functions: if l==0, there can 
be a 0^0 situation if r(1) = 0 - Thanks to Givanni Cantele and his alphas
to point out this problem


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3547 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 10:28:59 +00:00
giannozz 16fcd7d319 In pwscf "mp_start" is not called in serial execution, but mp_end is. 
Since mp_end deallocates some counters that are allocated by mp_start,
error messages or even crashes may result. As a temporary fix, mp_end
checks if the counters are allocated before trying to deallocate them.

A better fix is to decide once and for all if the serial executable
should follow a different path (as it does in pwscf due to the many
#ifdef PARA) or the same path (as it does in cp) with respect to the
serial executable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3546 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 10:27:21 +00:00
degironc c295cbafd7 I removed the following items from the list used to generate a tarball 
> ifcmods.sh cvs2cl.pl ChangeLog ChangeLog.html \
They appear not to present in the repository and
"make tar" command crashes not finding them.

Actually ifcmods.sh, cvs2cl.pl, cvs2html.pl do exist in the repository but
are not checked out unless explicitely updated ...
Does any one know why ?

stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3545 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 08:27:39 +00:00
sbraccia d8ccb3af95 Added a few missing communicators that were making neb to crash when run 
with images parallelization. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3544 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-19 04:55:09 +00:00
giannozz b56166b8ba nr1,nr2,nr3 not used in smallg_q (Nathalie) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3543 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-17 13:33:48 +00:00
giannozz b26015cca0 The NEC may not like SX as a fortran variable: it is preprocessed to 
ssomething else (Nathalie)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3542 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-17 13:33:21 +00:00
giannozz bae9b3ee8a Added missing lapack routines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3541 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-16 08:05:24 +00:00
kkudin 249ff9313e Termination due to the SCF correction needs some work. BFGS has to pull 
out such data, and stop gracefully - Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3540 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-16 00:44:50 +00:00