making gui aware of new input variable: london_c6(i), i=1,ntyp

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11596 c92efa57-630b-4861-b058-cf58834340f0

GUI/PWgui/modules/pw/pw-event.tcl

@@ -219,7 +219,12 @@ tracevar ntyp w {
     widgetconfigure Hubbard_J0    -end $ntyp
     widgetconfigure Hubbard_alpha -end $ntyp
     widgetconfigure Hubbard_beta  -end $ntyp
+
     varset lda_plus_u -value [varvalue lda_plus_u]
+
+    widgetconfigure london_c6 -end $ntyp
+    # hack
+    varset london -value [varvalue london]
 }
 
 
@@ -320,16 +325,11 @@ tracevar assume_isolated w {
 }
 
 tracevar london w {
+    groupwidget dftdG disable
+    groupwidget xdmG  disable 
     if { [vartextvalue london] == "Yes" } { 
-	groupwidget dftdG enable 
-    } else  {
-	groupwidget dftdG disable 
-    }
-}
-
-tracevar london w {
-    if { [vartextvalue london] == "Yes" } { 
-	groupwidget dftdG enable 
+	groupwidget dftdG enable
+	widgetconfigure london_c6 -end [varvalue ntyp]
     } else  {
 	groupwidget dftdG disable 
     }

GUI/PWgui/modules/pw/pw-help.tcl

@@ -2165,7 +2165,7 @@ help vdw_corr -helpfmt helpdoc -helptext {
 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"
+    Optional variables: "london_s6", "london_rcut", "london_c6"
     S. Grimme, J. Comp. Chem. 27, 1787 (2006),
     V. Barone et al., J. Comp. Chem. 30, 934 (2009).
 
@@ -2221,6 +2221,27 @@ global scaling parameter for DFT-D. Default is good for PBE.
 }
 
 
+# ------------------------------------------------------------------------
+help london_c6 -helpfmt helpdoc -helptext {
+      <ul>
+<li> <em>Variables: </em><big><b>london_c6(i), i=1,ntyp</b></big>
+</li>
+<br><li> <em>Type: </em>REAL</li>
+<br><li> <em>Default: </em> standard Grimme-D2 values
+         </li>
+<br><li> <em>Description:</em>
+</li>
+<blockquote><pre>
+atomic C6 coefficient of each atom type
+
+( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006) are used;
+  see file Modules/mm_dispersion.f90 )
+         </pre></blockquote>
+</ul>      
+      
+}
+
+
 # ------------------------------------------------------------------------
 help london_rcut -helpfmt helpdoc -helptext {
       <ul>

GUI/PWgui/modules/pw/pw.tcl

@@ -758,13 +758,14 @@ module PW -title "PWSCF GUI: module PW.x" -script {
 
 		    var vdw_corr {
 			-label "Type of Van der Waals correction (vdw_corr):"
-			-textvalue {Grimme-D2   XDM   None}
-			-value     {'grimme-d2' 'xdm' ''}
+			-textvalue {Grimme-D2   Tkatchenko-Scheffler XDM   None}
+			-value     {'grimme-d2' 'ts-vdw' 'xdm' ''}
 			-widget    optionmenu
 		    }  
 
 		    group dftdG {
 			var london_s6 -label "Global scaling parameter for DFT-D (london_s6):" -validate fortranposreal
+			dimension london_c6 -label "Atomic C6 coefficient for DFT-D (london_c6):" -start 1 -end 1 -validate fortranposreal
 			var london_rcut -label "Cutoff radius for dispersion interactions \[in a.u.\] (london_rcut):" -validate fortranposreal
 		    }