mirror of https://gitlab.com/QEF/q-e.git
35 lines
1.3 KiB
Plaintext
35 lines
1.3 KiB
Plaintext
This package (QEheat) calculates the ab-initio energy flux, when velocities are provided in additions to positions in a QuantumEspresso input file.
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The folders cointain:
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`Doc` : the html files documenting the QEheat input, to be opened with a browser (e.g. firefox).
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`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.
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`src` : the files used by QEheat.
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# INSTALLATION OVERVIEW
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###
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#### Before running the examples, you need to be sure that QEHeat is installed.
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#### To compile, we suggest the following procedure. As usual in a QuantumEspresso installation, enter the distribution folder and run autoconf :
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####
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#### > ./configure
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####
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#### Than from the distribution folder:
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####
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#### > make all_currents
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####
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#### 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.
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####
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#### TROUBLESHOOT:
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#### If problems occurs, we suggest to enter the main folder of the distribution and compile only pw.x independently:
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####
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#### > make clean
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#### > make veryclean
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#### > ./configure
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#### > make pw
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####
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#### This way one can recognize if the problem comes from compiling QEHeat or the standard QuantumEspresso distribution.
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####
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