mirror of https://gitlab.com/QEF/q-e.git
d1bb578d48
- unused array mexx0 was allocated and never deallocated (noticed by Massimiaino Fatica) - a temporary variable was not correctly initialized (most compilers set initial values to zero but this is not guaranteed) - occupancies of Hubbard manifold (variable "ns") were computed independently on all processors, but their consistency was not ensured. Now there is a broadcast in "new_ns" that ensures consistency. While not a bug in principle, in practice this could lead to small divergencies buiding up between the ns on different processors, leading to small divergences of the self-consistency error (dr2), leading to small divergencies of the diagonalization threshold (ethr), leading to different numbers of unconverged eigenvalues on different processors, leading to mysterious MPI crashes. I am not sure about the origin of the divergence, but broadcasting ns seems to fix the problem. |
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| .. | ||
| Makefile | ||
| README | ||
| api.f90 | ||
| common.f90 | ||
| core.f90 | ||
| dftd3_qe.f90 | ||
| make.depend.dftd3 | ||
| pars.f90 | ||
| sizes.f90 | ||
| test_code.f90 | ||
README
This subdirectory contains code from the Grimme DFT-D3 code, version 0.9, as repackaged by Bàlint Aradi. Both the original library and repackaged one can be downloaded at https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3 Interface routines for Quantum ESPRESSO are contained in file dftd3_qe.f90. This file is released under the GPL. The Quantum ESPRESSO group acknowledges help from Bálint Aradi in debugging stress calculation. The original DFT-D3 version 0.9 file api.f90 has been slightly modified. Changes are highlighted with the label "(QE 2016)". There is a test program (test.f90), which calculates forces and stresses directly from dftd3-API code, and compares the results with numericallya computed forces and stresses from the obtained dispersion energy. Parameters for dftd3 calculation are found in ../Modules/input_parameters.f90. Those values are valid for the PBE functional. Parameter 'version' can take values from 2 to 6, but only version=3 (zero-damping) is tested with PWscf. The following is the original dftd3-lib-0.9/README.rst file ===== DFTD3 ===== This is a repackaged version of the `DFTD3 program <http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3>`_ by S. Grimme and his coworkers. [ NB: obsolete link, correct link above \] The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been converted to free format and encapsulated into modules. The source has been split into two parts: * A library with the core functionality. This can be directly used by third party applications wishing to calculate dispersion with the DFT-D3 approach. * Additional extensions which are necessary for the command line tool DFTD3 and the command line tool itself. * Updated dftd3 code to include refitted/modified zero- and BJ-damped D3 versions of Sherrill and coworkers (-bjm and -zerom) (Functionality corresponds to V3.2 Rev0) Compilation =========== Edit the file `make.arch` to reflect your compiler and linker. Then you can issue one of the following commands: * ``make lib``: to build the library `libdftd3.a` and the necessary module files (`*.mod`) in the directory `lib/`. * ``make dftd3``: to build the executable `dftd3` in the directory `prg/`. * ``make testapi``: to build a simple tester for the library (`testapi`) in the directory `test/`. The source code of this tester demonstrates how the library can be used by third party codes. If you just issue ``make``, all three targets will be compiled. Credits ======= When using the library or the dftd3 tool, please cite: S. Grimme, J. Antony, S. Ehrlich and H. Krieg J. Chem. Phys, 132 (2010), 154104. If BJ-damping is used S. Grimme, S. Ehrlich and L. Goerigk J. Comput. Chem, 32 (2011), 1456-1465. should be cited as well. License ======= This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 1, or (at your option) any later version.