mirror of https://gitlab.com/QEF/q-e.git
86 lines
3.0 KiB
Plaintext
86 lines
3.0 KiB
Plaintext
This subdirectory contains code from the Grimme DFT-D3 code, version 0.9,
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as repackaged by Bàlint Aradi. Both the original library and repackaged one
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can be downloaded at
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https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3
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Interface routines for Quantum ESPRESSO are contained in file dftd3_qe.f90.
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This file is released under the GPL. The Quantum ESPRESSO group acknowledges
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help from Bálint Aradi in debugging stress calculation.
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The original DFT-D3 version 0.9 file api.f90 has been slightly modified.
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Changes are highlighted with the label "(QE 2016)".
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There is a test program (test.f90), which calculates forces and stresses
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directly from dftd3-API code, and compares the results with numericallya
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computed forces and stresses from the obtained dispersion energy.
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Parameters for dftd3 calculation are found in ../Modules/input_parameters.f90.
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Those values are valid for the PBE functional. Parameter 'version' can take
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values from 2 to 6, but only version=3 (zero-damping) is tested with PWscf.
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The following is the original dftd3-lib-0.9/README.rst file
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=====
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DFTD3
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=====
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This is a repackaged version of the `DFTD3 program
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<http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3>`_
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by S. Grimme and his coworkers. [ NB: obsolete link, correct link above \]
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The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been
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converted to free format and encapsulated into modules. The source has been
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split into two parts:
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* A library with the core functionality. This can be directly used by third
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party applications wishing to calculate dispersion with the DFT-D3
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approach.
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* Additional extensions which are necessary for the command line tool DFTD3 and
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the command line tool itself.
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* Updated dftd3 code to include refitted/modified zero- and BJ-damped D3
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versions of Sherrill and coworkers (-bjm and -zerom)
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(Functionality corresponds to V3.2 Rev0)
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Compilation
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===========
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Edit the file `make.arch` to reflect your compiler and linker. Then you can
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issue one of the following commands:
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* ``make lib``: to build the library `libdftd3.a` and the necessary
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module files (`*.mod`) in the directory `lib/`.
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* ``make dftd3``: to build the executable `dftd3` in the directory `prg/`.
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* ``make testapi``: to build a simple tester for the library (`testapi`) in the
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directory `test/`. The source code of this tester demonstrates how the library
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can be used by third party codes.
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If you just issue ``make``, all three targets will be compiled.
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Credits
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=======
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When using the library or the dftd3 tool, please cite:
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S. Grimme, J. Antony, S. Ehrlich and H. Krieg
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J. Chem. Phys, 132 (2010), 154104.
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If BJ-damping is used
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S. Grimme, S. Ehrlich and L. Goerigk
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J. Comput. Chem, 32 (2011), 1456-1465.
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should be cited as well.
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License
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=======
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This program is free software; you can redistribute it and/or modify it under
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the terms of the GNU General Public License as published by the Free Software
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Foundation; either version 1, or (at your option) any later version.
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