next up previous contents
Next: 2.6 Running tests and Up: 2 Installation Previous: 2.4 Libraries   Contents


2.5 Compilation

The compiled codes can run with any input: almost all variables are dinamically allocated at run-time. Only a few variables have fixed dimensions, set in file Modules/parameters.f90:

      ntypx  = 10,     &! max number of different types of atom
      npsx   = ntypx,  &! max number of different PPs (obsolete)
      nsx    = ntypx,  &! max number of atomic species (CP)
      npk    = 40000,  &! max number of k-points
      lmaxx  = 3,      &! max non local angular momentum (l=0 to lmaxx)
      lqmax= 2*lmaxx+1  ! max number of angular momenta of Q
These values should work for the vast majority of cases. In case you need more atomic types or more k-points, edit this file and recompile.

At your choice, 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:

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 sources from the git repository, see the GUI/README file instead.

If make refuses for some reason to download additional packages, manually download them into subdirectory archive/, not unpacking or uncompressing them, and try make again. Also see Sec.(2.1).


next up previous contents
Next: 2.6 Running tests and Up: 2 Installation Previous: 2.4 Libraries   Contents
Paolo Giannozzi 2019-04-18