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calandra 2596b5c8d3 This routine writes out the phonon eigenvectors
(eigenvectors of the dynamical matrix).
Dyndiag gives the phonon displacements 
(eigenvectors divided by the masses).
This routine remultiply by the masses
and write out eigenvectors.

To be used in matdyn.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9164 c92efa57-630b-4861-b058-cf58834340f0
2012-07-09 15:36:37 +00:00
CPV bug fix, CP with PLUMED and images parallelization. 2012-07-08 21:13:54 +00:00
Doc Cleanup of replicated constants: amconv => amu_ry 2012-06-20 09:17:35 +00:00
GUI * adopting to new CELL_PARAMETERS options alat|bohr|angstroms 2012-05-14 10:40:59 +00:00
GWW seqopn moved to Modules/io_files.f90 not only to keep company to diropn but also to have an explicit interface. This is necessary to introduce an optional argument to specify the directory (as it had been done for davcio some time ago). This is also necessary for the d3 code, but can also help a finer grained distribution of temporary files. 2012-02-13 15:12:29 +00:00
Modules Added logical variable "scf_must_converge" in namelist &electrons. 2012-07-03 14:51:30 +00:00
NEB Address for network download of pseudopotentials updated and moved to 2012-05-14 13:10:13 +00:00
PHonon This routine writes out the phonon eigenvectors 2012-07-09 15:36:37 +00:00
PP Forgot to upload documentation in previous commit. 2012-07-06 09:10:16 +00:00
PW Documentation updated. 2012-07-04 07:49:17 +00:00
PWCOND Address for network download of pseudopotentials updated and moved to 2012-05-14 13:10:13 +00:00
PlotPhon Small bug (courtesy of Huiqun Zhou) 2010-10-18 13:25:32 +00:00
QHA Bug in script (Lorenzo) 2012-06-26 02:17:14 +00:00
TDDFPT Added ColorCalculator by Ge Xiaochuan. Not sure whether it works 2012-06-15 13:31:21 +00:00
VdW I've modified h_psiq in order to accept one more argument (the igkq mapping) and get rid of those if/then conditions. 2012-02-13 15:06:05 +00:00
XSpectra small modif in XSPECTRA Doc 2012-05-10 14:32:26 +00:00
archive extlibs deleted moved to archive and main install 2012-01-03 11:33:44 +00:00
atomic Cleanup 2012-07-08 16:30:42 +00:00
clib Apparently the t_mode c structure is not so trivial to use, removed the possobility to specify an umask in mkdir and removed the interface to chmod 2012-02-06 15:03:21 +00:00
dev-tools This should be removed 2012-06-20 09:15:22 +00:00
flib First attempt to write the input data for generation into the 2012-06-28 22:10:45 +00:00
include Use of -D__BANDS is not needed anymore in PW. 2012-04-12 10:04:27 +00:00
install Missing -fopenmp in LDFLAGS if OpenMP is enabled. 2012-07-07 07:09:03 +00:00
pseudo Backward-compatibility with old PP format solved hopefully for good. 2011-06-25 14:55:05 +00:00
upftools Small change prevents funny errors when there are no projectors 2012-07-05 17:02:38 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile Minor changes 2012-07-01 08:58:47 +00:00
README Cleanup 2012-01-20 12:32:15 +00:00
TODO Very minor corrections (misspells etc) 2012-02-10 13:19:37 +00:00
configure Few changes allow to run the correct configure stored in the proper place (like install). If the directory GPU is present, Quantum ESPRESSO (all the suite) is compiled supporting NVIDIA CUDA acceleration. GPU represents a separate project/reposiroty (almost) always aligned with the latest version of the suite. 2012-06-17 13:55:58 +00:00
environment_variables Address for network download of pseudopotentials updated and moved to 2012-05-14 13:10:13 +00:00

README

This is the distribution of the Quantum ESPRESSO suite of codes (ESPRESSO: 
opEn-Source Package for Research in Electronic Structure, Simulation, 
and Optimization), promoted by the IOM-DEMOCRITOS National Simulation Center 
of the Italian CNR (http://www.democritos.it). 

Quick installation instructions for the impatient:
   ./configure [options]
   make all
("make" alone prints a list of acceptable targets). Binaries go in bin/.
For more information, see the general documentation in directory Doc/, 
package-specific documentation in */Doc/, and the web site
http://www.quantum-espresso.org/

All the material included in this distribution is free software;
you can redistribute it and/or modify it under the terms of the GNU
General Public License as published by the Free Software Foundation;
either version 2 of the License, or (at your option) any later version.

These programs are distributed in the hope that they will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
for more details.

You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
675 Mass Ave, Cambridge, MA 02139, USA.