init

psi4_value.wl

@@ -0,0 +1,22 @@
+(*
+  Usage: Please set the fowllowing variables from outside as
+  command line arguments, like this:
+    wolframscript -file psi4_value.wl psi4_file x y z
+  for example:
+    wolframscript -file psi4_value.wl psi4.txt 1.2 2.1 3.4
+*)
+
+(* Parsing arguments *)
+argv = Rest@$ScriptCommandLine;
+(* Print[argv] *)
+Check[
+  psi4file = argv[[1]];
+	{x, y, z} = ToExpression[argv[[2]]];
+,
+  Print["Error: Check your command line arguments!"];Abort[]
+];
+
+psi4[r_, theta_, phi_] = ToExpression[Import[psi4file, "Text"] ]/.{t->0};
+
+result = psi4@@ToSphericalCoordinates[{x,y,z}]
+Print[Re@result, " ", Im@result]