fix cp2k post fp numerical mismatch (#644)

Author: robinzyb

tests/generator/out_data_post_fp_cp2k/orig/box.raw

@@ -1 +1 @@
-1.080400000000000027e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.049799999999999933e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.095599999999999952e+01
+1.080399990081787109e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.049800014495849609e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.095600032806396484e+01

tests/generator/out_data_post_fp_cp2k/orig/coord.raw

@@ -1 +1 @@
-1.027355000000000018e+00 1.706661999999999901e+00 1.602476000000000012e+00 3.963681999999999928e+00 3.976694999999999869e+00 3.215037000000000145e+00 4.365914000000000073e+00 5.882829000000000086e+00 5.464286000000000421e+00 1.528405999999999931e+00 2.262055000000000149e+00 3.791755000000000209e+00 6.766289000000000442e+00 7.323279000000000316e+00 7.395023000000000124e+00 8.059174999999999756e+00 9.176418999999999215e+00 5.758306000000000147e+00
+1.027354955673217773e+00 1.706662058830261230e+00 1.602476000785827637e+00 3.963681936264038086e+00 3.976695060729980469e+00 3.215037107467651367e+00 4.365913867950439453e+00 5.882829189300537109e+00 5.464285850524902344e+00 1.528406023979187012e+00 2.262054920196533203e+00 3.791754961013793945e+00 6.766289234161376953e+00 7.323278903961181641e+00 7.395022869110107422e+00 8.059174537658691406e+00 9.176419258117675781e+00 5.758306026458740234e+00

tests/generator/out_data_post_fp_cp2k/orig/energy.raw

@@ -1 +1 @@
--8.447582606992446017e+02
+-8.447582397460937500e+02

tests/generator/out_data_post_fp_cp2k/orig/force.raw

@@ -1 +1 @@
-6.917656471387700901e-01 7.553510904559461725e-01 2.274964715661485837e+00 -3.209683176564304130e-01 2.775192417423087421e-01 9.094059481875964579e-01 -6.332576187642065257e-02 -6.449617955424929994e-01 -8.145296625904011600e-01 -1.756151021831240944e-01 -3.121818289867506202e-01 -2.260577849622959601e+00 1.112470664210258198e+00 1.688659044047888358e+00 -1.721519802047959624e+00 -1.208800137434334454e+00 -1.778025455114995435e+00 1.601097547549200639e+00
+6.917656660079956055e-01 7.553510665893554688e-01 2.274964809417724609e+00 -3.209683299064636230e-01 2.775192558765411377e-01 9.094060063362121582e-01 -6.332576274871826172e-02 -6.449618339538574219e-01 -8.145296573638916016e-01 -1.756150871515274048e-01 -3.121818304061889648e-01 -2.260577917098999023e+00 1.112470626831054688e+00 1.688659071922302246e+00 -1.721519827842712402e+00 -1.208800196647644043e+00 -1.778025507926940918e+00 1.601097583770751953e+00