mirror of https://gitlab.com/QEF/q-e.git
fbf68e8b9b
|
||
|---|---|---|
| .. | ||
| Doc | ||
| examples | ||
| src | ||
| Makefile | ||
| README | ||
README
This package (QEheat) calculates the ab-initio energy flux, when velocities are provided in additions to positions in a QuantumEspresso input file. The folders cointain: `Doc` : the html files documenting the QEheat input, to be opened with a browser (e.g. firefox). `examples` : a folder with examples of QEheat computations. Start here to test your code/installation . `examples/README.md` contains a detailed description of typical QEheat calculations and inputs. `src` : the files used by QEheat. `tests` : the test utility used mainly for development purposes. It can be used also for testing purposes with the command make run-tests . # INSTALLATION OVERVIEW ### #### Before running the examples, you need to be sure that QEHeat is installed. #### To compile, we suggest the following procedure. As usual in a QuantumEspresso installation, enter the distribution folder and run autoconf : #### #### > ./configure #### #### Enter than the QEHeat folder and compile: #### #### > cd /energy_current/src #### > make all #### #### This should produce in a single shot the executables pw.x, cp.x and also all_currents.x, the executable for QEHeat, in the respective src and bin folders. #### #### TROUBLESHOOT: #### If problems occurs, we suggest to enter the main folder of the distribution and compile only pw.x independently: #### #### > make clean #### > make veryclean #### > ./configure #### > make pw #### #### This way one can recognize if the problem comes from compiling QEHeat or the standard QuantumEspresso distribution. ####