Hi Xirainbow,
"qexml_v3.1.1.f90", "qexml_v3.1.f90" are old versions of the library kept there for consistencies with previous versions of QE. Please refer to "~espresso/PP/qexml.f90", which must be the most up-to-date version of it. Note that back-compatibility with older versions of QE is supported. In terms of the usage of the library, you can have a look at a simple example at http://web.mit.edu/~ferretti/www/Test_QEXML.tgz instructions to compile, run and check the test are given inside the tarball. Developers: if you think that such an example can be useful to be discributed with the library, feel free to use it and include it. Andrea > Dear?Andrea?I have grepped qexml_in in WanT sources. > And it is found in "qexml_v3.1.1.f90", "qexml_v3.1.f90" and "qexml.f90" under > "\want-2.1.1\libs" > I also notice that the "qexml.f90" code is written by you. > As I did not use WanT, I do not know how to find examples to use > "~espresso/PP/qexml.f90". > Would you mind giving me more information? > > On Tue, Feb 9, 2010 at 7:27 PM, Andrea Ferretti <ferretti at mit.edu> wrote: > Instead, I think the easiest way to go is to use the qexml library > (distributed with QE in ~espresso/PP/qexml.f90) which is exactly meant > to > provide tools to read (and in principles also write) QE datafiles... > > The library must be initialized specifying the output directory, prefix, > and few other informations, and then it directly provides routines to > read > all the piece of data you need. > Some examples about how to use it are given in the WanT code > (www.wannier-transport.org); just grep qexml_ in the sources. > > hope it helps > Andrea > --? > > ? > ____________________________________ > Hui Wang > School of physics, Nankai University, Tianjin, China > > -- Andrea Ferretti Oxford University, Department of Materials Parks Road, Oxford OX1 3PH, UK Tel: +44 (0)1865 612796; Skype: andrea_ferretti URL: http://quasiamore.mit.edu Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
