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updating PWgui's module pp.x (ibrav=9, reduced density gradient) 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8987 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
kokalj 2012-05-13 21:05:47 +00:00
parent 4e1265c81b
commit 9b2cef8afd
2 changed files with 6 additions and 2 deletions
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5
GUI/PWgui/modules/pp/pp-help.tcl
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@ -89,7 +89,10 @@ selects what to save in filplot:
8 = electron localization function (ELF)
9 = no longer in use
9 = Reduced density gradient
(J. Chem. Theory Comput. 7, 625 (2011))
Set the isosurface between 0.3 and 0.6 to plot the
non-covalent interactions
10 = integrated local density of states (ILDOS)
from emin to emax (emin, emax in eV)

3
GUI/PWgui/modules/pp/pp.tcl
View File

@ -42,6 +42,7 @@ module PP\#auto -title "PWSCF GUI: module PP.x" -script {
"|psi|^2"
"|psi|^2 (noncollinear case)"
"electron localization function (ELF)"
"reduced density gradient"
"integrated local density of states (ILDOS)"
"electrostatic potential (= V_bare + V_H)"
"sawtooth electric field potential"
@ -49,7 +50,7 @@ module PP\#auto -title "PWSCF GUI: module PP.x" -script {
"all-electron valence charge density (for PAW)"
"exchange-correlation magnetic field (for noncollinear)"
}
-value { 0 1 2 3 4 5 6 7 7 8 10 11 12 13 17 18 }
-value { 0 1 2 3 4 5 6 7 7 8 9 10 11 12 13 17 18 }
-fmt %d
}
var spin_component {