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:
- make pw compiles the self-consistent-field package PWscf
- make cp compiles the Car-Parrinello package CP
- make neb compiles the PWneb package. All executables are linked
in main bin directory
- make ph compiles the PHonon package. All executables are linked
in main bin directory
- make pp compiles the postprocessing package PostProc
- make pwcond compiles the ballistic conductance package
PWcond. All executables are linked
in main bin directory
- make pwall produces all of the above.
- make ld1 compiles the pseudopotential generator package
atomic. All executables are linked
in main bin directory
- make xspectra compiles the package XSpectra.
All executables are linked
in main bin directory
- make upf produces utilities for pseudopotential conversion in
directory upftools/
- make all produces all of the above
- make epw compiles package EPW
- make plumed unpacks PLUMED, patches several routines
in PW/, CPV/ and clib/,
recompiles PWscf and CP with PLUMED
support
- make w90 downloads wannier90, unpacks it, copies an appropriate
make.inc file, produces all executables
in W90/wannier90.x and in bin/
- make want downloads WanT, unpacks it, runs its
configure,
produces all executables for WanT in
WANT/bin.
- make yambo downloads yambo,
unpacks it, runs its configure,
produces all yambo executables in
YAMBO/bin
- make gipaw downloads GIPAW,
unpacks it, runs its configure,
produces all GIPAW executables in
GIPAW/bin and in main bin directory.
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.(
).
Next: 2.6 Running tests and
Up: 2 Installation
Previous: 2.4 Libraries
Contents