quantum-espresso

History

marsamos 3f9a8c436e adding dft-d3 directory. Courtesy Miha Gunde git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13905 c92efa57-630b-4861-b058-cf58834340f0		2017-10-13 13:39:30 +00:00
..
dftd3-lib-0.9	adding dft-d3 directory. Courtesy Miha Gunde	2017-10-13 13:39:30 +00:00
Makefile	adding dft-d3 directory. Courtesy Miha Gunde	2017-10-13 13:39:30 +00:00
README	adding dft-d3 directory. Courtesy Miha Gunde	2017-10-13 13:39:30 +00:00
dftd3_qe.f90	adding dft-d3 directory. Courtesy Miha Gunde	2017-10-13 13:39:30 +00:00
make.depend.dftd3	adding dft-d3 directory. Courtesy Miha Gunde	2017-10-13 13:39:30 +00:00
test_code.f90	adding dft-d3 directory. Courtesy Miha Gunde	2017-10-13 13:39:30 +00:00

README

The subdirectory contains interface library to Grimme DFT-D3 code, as found on:
   http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3 
Since quantum-espresso uses some additional subroutines, they are placed in this directory.

To compile only the interface library type 'make dftd3'. It is also compiled by 'make pw'.

Orginal file api.f90 has been slightly modified. Changes are
marked with (QE 2016).

There is a test program (test.x), which calculates the force and stress as obtained
directly from dftd3-API code, and compares the results with numerically computed 
force and stress from the obtained dispersion energy. 

Parameters for dftd3 calculation can be found in ../Modules/input_parameters.f90. The 
values there correspond to values of PBE functional. Parameter 'version' can take values
from 2 to 6 (as of the time writing this text), only version=3 has been tested by QE,
which corresponds to DFT-D3 with zero-damping function.