[Swift-commit] r8315 - SwiftApps/ematter

[ketan at ci.uchicago.edu]

Author: ketan
Date: 2014-12-02 09:23:14 -0600 (Tue, 02 Dec 2014)
New Revision: 8315

Modified:
   SwiftApps/ematter/genfdf
   SwiftApps/ematter/workflow.blues.swift
Log:
floating point related changes

Modified: SwiftApps/ematter/genfdf
===================================================================
--- SwiftApps/ematter/genfdf	2014-12-01 18:50:54 UTC (rev 8314)
+++ SwiftApps/ematter/genfdf	2014-12-02 15:23:14 UTC (rev 8315)
@@ -3,5 +3,5 @@
 i=$1
 infdf=$2
 
-sed -e "s/VInitial[[:space:]]* 1.D0 eV/VInitial                  $i eV/" -e "s/VFinal[[:space:]]* 1.D0 eV/VFinal                    $i eV/" $infdf
+sed -e "s/VInitial[[:space:]]* 0.D0 eV/VInitial                  $i eV/" -e "s/VFinal[[:space:]]* 0.D0 eV/VFinal                    $i eV/" $infdf
 

Modified: SwiftApps/ematter/workflow.blues.swift
===================================================================
--- SwiftApps/ematter/workflow.blues.swift	2014-12-01 18:50:54 UTC (rev 8314)
+++ SwiftApps/ematter/workflow.blues.swift	2014-12-02 15:23:14 UTC (rev 8315)
@@ -107,8 +107,8 @@
 file lammps_dump <"lammps.dump">;
 file fdf_proc<"input_proc.fdf">;
 
-file smeagol_lead_out <"smeagol_out/out.smeagol.lead">;
-file smeagol_transport_out<"smeagol_out/out.smeagol_transport">;
+file smeagol_lead_out <"smeagol_out/smeagol.lead.out">;
+file smeagol_transport_out<"smeagol_out/smeagol.transport.out">;
 file au3dm <"Au3.DM">;
 file au3hst <"Au3.HST">;
 
@@ -118,15 +118,18 @@
 file tio2auhm<"TiO2Au.HM">;
 file tio2audm<"TiO2Au.DM">;
 
-file[float] smeagol_transport_outn<simple_mapper; location="smeagol_out",
+/* == unused
+file[] smeagol_transport_outn<simple_mapper; location="smeagol_out",
                               prefix="smeagol.", suffix=".out">;
+file[] fdf_proc_vn;
+== */
 
-file[float] fdf_proc_vn;
+/* == unused for now
+float Vstart=0.1; //== Change this value to change the starting voltage ==
+float Vend=1.0; //== Change this value to change the ending voltage ==
+float Vstep=0.1;
+== */
 
-float Vstart=0.1; /*== Change this value to change the starting voltage ==*/
-float Vend=1.0; /*== Change this value to change the ending voltage ==*/
-
-float Vstep=0.1;
 float Vs[]=[0.1,0.2,0.3,0.4,0.5,0.6,0.7,0.8,0.9,1.0];
 
 /* == End files and variable declaration == */
@@ -165,15 +168,21 @@
 In a parallel 'foreach' loop, invoke gen_fdf and smeagol for the n V calculations
 == */
 
-foreach i in [Vstart:Vend:Vstep]
+foreach v,i in Vs
 {
 /* == generate fdfs for different voltages == */
-fdf_proc_vn[i]=gen_fdf(genfdf_src, i,fdf_proc);
+string fdfname = strcat("input_", v, ".fdf");
+file fdf_proc_vn <single_file_mapper; file=fdfname>;
 
-(smeagol_transport_outn[i]) = smeagol_vn_app(au3dm, au3hst,
+fdf_proc_vn = gen_fdf(genfdf_src, v, fdf_proc);
+
+string outname = strcat("smeagol_out/bias_", v, ".out");
+file smeagol_transport_outn <single_file_mapper; file=outname>;
+
+smeagol_transport_outn = smeagol_vn_app(au3dm, au3hst,
                                           aupsf, ausicpsf,
                                           bulklft, bulkrgt,
-                                          fdf_proc_vn[i], opsf,
+                                          fdf_proc_vn, opsf,
                                           osicpsf, tipsf,
                                           tisicpsf);
 }