Commit 68a19bd4 authored by Alberto Garcia's avatar Alberto Garcia Committed by Alberto
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(doc): Update README in Util/pdosxml

parent efe237fc
PDOS processor for the Siesta program (www.uam/siesta)
PDOS processor for the Siesta program
The PDOS information generated by Siesta is in XML format, with proper
tags to ease the further processing of the data.
The PDOS information generated by Siesta when using the PDOS option is
in XML format, with proper tags to ease the further processing of the
data. (Two XML files are actually produced, with extensions .PDOS and
.PDOS.xml, respectively. They differ only in the formatting.)
You need an XML parser to extract the information you want.
(Note that one can also analyze the PDOS information using the mprop
program in Util/COOP in 'pdos' mode)
Here we give an implementation of a PDOS processor using the Fortran
XML parser by Alberto Garcia (see http://lcdx00.wm.lc.ehu.es/ag/xml )
(Relevant SAX code included in the Siesta distribution in the Src/xmlparser
directory)
XML parser by Alberto Garcia (see https://gitlab.com/siesta-project/libraries/xmlf90)
(Relevant SAX code from that project is included in this Siesta
distribution in the Src/xmlparser directory, so no independent
compilation of the xmlf90 library is needed.)
1. Edit m_orbital_chooser.f90 to select the orbitals whose PDOS you
......@@ -34,15 +39,11 @@ will get the PDOS on orbital number 15 (whatever it is).
will accumulate the PDOS on all oxygen atoms.
2. Compile the program.
FLIB_ROOT should point to the place where you have the modules
and library for the Fortran XML parser. See
http://lcdx00.wm.lc.ehu.es/ag/xml
2. Compile the program, using the makefile provided:
You might need to tweak the f2kcli module to suit your compiler. If
you do not need command-line processing you could remove it and
hard-wire the name of the input XML file in the program.
make
or
make OBJDIR=<_name_of_object_directory> if it is not Obj
3. Run the pdosxml program:
......
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