Installation instructions

Environ requires a Quantum ESPRESSO installation. At the very simplest, one can install the pw.x program by cloning quantum-espresso here and checking out the tag qe-6.4 for the most up to date version. Alternatively one can download the archive at the release page. Then,

  1. configure QE following the standard procedure, running:

    ./configure
    
  2. compile QE without the Environ module (i.e. standard pw installation):

    make pw
    

If there are problems with the preliminary steps, look up for solution on the PW-forum or refer to the Quantum ESPRESSO documentation and website. To install Environ, the following steps are necessary. All commands should be executed in the root directory of Quantum ESPRESSO, in which the Environ files should be extracted. The Environ files are assumed to exist (see step 1 below) in a folder named Environ that sits in the Quantum ESPRESSO root directory

  1. If not done already, clone (or extract) the Environ module to the root of the Quantum ESPRESSO installation

    git clone https://gitlab.com/olivieroandreussi/Environ.git
    
  2. run the QE script addonpatch.sh with the -patch option:

    ./install/addsonpatch.sh Environ Environ/src Modules -patch
    
  3. run the Environ installation script with the -patch option:

    ./Environ/patches/environpatch.sh -patch
    
  4. run the QE script to regenerate modules’ dependencies:

    ./install/makedeps.sh
    
  5. re-compile, e.g.:

    make pw
    

To clean up the compilation of Environ, follow these steps:

  1. run the QE script addsonpatch.sh with the -revert option:

    ./install/addsonpatch.sh Environ Environ/src Modules -revert
    
  2. run the Environ installation script with the -revert option:

    ./Environ/patches/environpatch.sh -revert
    
  3. run the QE script to regenerate modules’ dependencies:

    ./install/makedeps.sh
    
  4. remove objects, modules, and exectuables:

    make clean
    

Installation Issues

Linker Problem

In Environ v1.0, there is an issue with the installation procedure for codes different from pw.x. The problem seems to depend on the compiler, but it is present in the most common Intel Fortran compiler. The solution for this problem requires some work, which is described here, and will be fixed in future releases.

There is some circular dependencies between Environ modules and PW modules, but since the linkers only look for the dependencies written at the time of the Environ installation, they will not be able to function as intended.

To fix this, one can edit the Makefile manually, to add these PW dependencies, so that instead of:

PWOBJS = some-path/PW/src/libpw.a
QEMODS = some-path/Modules/libquemod.a some-more-libraries.a

we have:

PWOBJS = some-path/PW/src/libpw.a
QEMODS = some-path/Modules/libquemod.a some-more-libraries.a some-path/PW/src/libpw.a

This may be necessary for the following files:

PHonon/FD/Makefile
PHonon/Gamma/Makefile
PHonon/PH/Makefile
PWCOND/src/Makefile
TDDFPT/src/Makefile
XSpectra/src/Makefile
GWW/bse/Makefile
GWW/head/Makefile
GWW/pw4gww/Makefile

There is an exception, for the CPV Makefile, instead of this:

QEMODS=../../Modules/libqemod.a

do this:

QEMODS=../../Modules/libqemod.a libcp.a