In order to download the source code, contact us (click here) and we will:
- [Recommended] add you as a collaborator in our GitHub project
- [If you do not have a GitHub account] send you a .tar.gz file.
To help us keep track of user number, we encourage each individual user to submit a separate request for code download. For example, research groups with multiple users should also have each user submit a request.
Clone from GitHub (or extract .tar.gz) into the QE directory. There are three subdirectories inside the directory “perturbo”:
- “config” contains the system-dependent makefiles make.sys.XXX
- “pert-src” contains the source code of
perturbo.xto compute electron dynamics
- “qe2pert-src” contains the source code of the interface program
The source code is supplemented by the tutorial examples input and output files. More details about the examples can be found in the Organization section.
There are two files in the “perturbo” directory, Makefile and make.sys. PERTURBO uses the config file make.inc of QE for most of the compiler options. The config file make.sys inside the directory “perturbo” specifies additional options required by PERTURBO. Modify make.sys to make it suitable for your system, such as the OpenMP options and path to the HDF5 library (not needed if HDF5 library is already specified in make.inc of QE).
$ vim make.sys
Once the file make.sys has been modified, you are ready to compile PERTURBO.
After the compiling, a directory called “bin” is generated, which contains two executables,
I am going to use PERTURBO for: