Started adding support for geoopt.

test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz

@@ -43,3 +43,18 @@
   O        12.2353220000        1.3766420000       10.8698800000
   H        12.4752917518        2.2561254118       11.2121163217
   H        11.9031806595        1.5481019598        9.9671120050
+       3
+ i =       10, E =       -17.1646204237
+  O        12.2353220000        1.3766420000       10.8698800000
+  H        12.4755864059        2.2562726297       11.2125118440
+  H        11.9026358443        1.5480115451        9.9673498890
+       3
+ i =       11, E =       -17.1646204766
+  O        12.2353220000        1.3766420000       10.8698800000
+  H        12.4754906682        2.2560912723       11.2123985687
+  H        11.9026556670        1.5480524898        9.9673305122
+       3
+ i =       12, E =       -17.1646347711
+  O        12.2353220000        1.3766420000       10.8698800000
+  H        12.4754916182        2.2560930719       11.2123996927
+  H        11.9026554703        1.5480520836        9.9673307045