scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Added definition of new variable "vdw_corr", replacing three different variables, 

one for each of the three implemented methods. What is written reflects the state
of the code. It is still possible to change the logic or to change names, but it
will not after the next release, so speak now or stay silent forever. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10503 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2013-10-03 08:26:39 +00:00
parent 041d970f65
commit 215624c6ee
1 changed files with 25 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

32
PW/Doc/INPUT_PW.def
View File

@ -1314,12 +1314,33 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
}
}
var vdw_corr -type CHARACTER {
default { 'none' }
info {
Type of Van der Waals correction. Allowed values:
'grimme-d2', 'Grimme-D2', 'DFT-D', 'dft-d': semiempirical Grimme's DFT-D2.
Optional variables: "london_s6", "london_rcut"
S. Grimme, J. Comp. Chem. 27, 1787 (2006),
V. Barone et al., J. Comp. Chem. 30, 934 (2009).
'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler': Tkatchenko-Scheffler
dispersion corrections with first-principle derived C6 coefficients
(implemented in CP only). Optional variables: "ts_vdw_econv_thr", "ts_vdw_isolated"
See A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009)
'XDM', 'xdm': Exchange-hole dipole-moment model. Optional variables: "xdm_a1", "xdm_a2"
A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 154108 (2007)
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 136, 174109 (2012)
Note that non-local functionals (eg vdw-DF) are NOT specified here but in "input_dft"
}
}
var london -type LOGICAL {
default { .FALSE. }
info {
if .TRUE. compute semi-empirical dispersion term (DFT-D).
See S. Grimme, J. Comp. Chem. 27, 1787 (2006), and
V. Barone et al., J. Comp. Chem. 30, 934 (2009).
OBSOLESCENT, same as vdw_corr='DFT-D'
}
}
@ -1339,10 +1360,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
var xdm -type LOGICAL {
default { .FALSE. }
info {
if .TRUE. compute the XDM dispersion energy term.
See:
A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 154108 (2007)
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 136, 174109 (2012)
OBSOLESCENT, same as vdw_corr='xdm'
}
}
var xdm_a1 -type REAL {