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Subsections

2.5 Compilation

There are a few adjustable parameters in Modules/parameters.f90. The present values will work for most cases. All other variables are dynamically allocated: you do not need to recompile your code for a different system.

At your option, you may compile the complete QUANTUM ESPRESSO suite of programs (with make all), or only some specific programs.

make with no arguments yields a list of valid compilation targets. Here is a list:

For the setup of the GUI, refer to the PWgui-X.Y.Z /INSTALL file, where X.Y.Z stands for the version number of the GUI (should be the same as the general version number). If you are using the SVN sources, see the GUI/README file instead.

The codes for data postprocessing in PP/ are:

Note about Bader's analysis: on http://theory.cm.utexas.edu/bader/ one can find a software that performs Bader's analysis starting from charge on a regular grid. The required "cube" format can be produced by QUANTUM ESPRESSO using pp.x (info by G. Lapenna who has successfully used this technique, but adds: ``Problems occur with polar X-H bonds or in all cases where the zero-flux of density comes too close to atoms described with pseudo-potentials"). This code should perform decomposition into Voronoi polyhedra as well, in place of obsolete code voronoy.x (removed from distribution since v.4.2).

The utility programs in pwtools/ are:

2.5.0.1 Other utilities

VdW/ contains the sources for the calculation of the finite (imaginary) frequency molecular polarizability using the approximated Thomas-Fermi + von Weizäcker scheme, contributed by H.-V. Nguyen (Sissa and Hanoi University). Compile with make vdw, executables in VdW/vdw.x, no documentation yet, but an example in examples/example34.


next up previous contents
Next: 2.6 Running examples Up: 2 Installation Previous: 2.4 Libraries   Contents
Build Daemon user 2012-05-24