quantum-espresso

History

Riccardo Bertossa dd2fdbe0bf fixed clocks, added clock for everything		2021-06-04 18:26:51 +02:00
..
Doc	[QEHeat] make doc	2021-05-31 13:03:23 +02:00
examples	removed unused Argon pseudo from README	2021-06-01 18:29:02 +02:00
src	fixed clocks, added clock for everything	2021-06-04 18:26:51 +02:00
CMakeLists.txt	[QEHeat] added dep in cmake (Ye Luo)	2021-06-04 08:59:09 +02:00
Makefile	make depend + fix Makefile of QEHeat	2021-05-31 12:44:04 +02:00
README	removed no longer existent test directory from main README	2021-06-01 18:09:19 +02:00

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.


# 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
#### 
#### Than from the distribution folder:
####
#### >  make all_currents
####
#### This should produce in a single shot the executables pw.x and 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. 
####