fix bugs

Author: mohanchen

tests/01_PW/203_PW_OK/chg.cube.ref

@@ -4,8 +4,8 @@ STEP: -1  Cubefile created from ABACUS. Inner loop is z, followed by y and x
 24 0.000000 0.212500 0.212500
 24 0.212500 0.000000 0.212500
 24 0.212500 0.212500 0.000000
- 14 4 0.000000 0.000000 0.000000
- 14 4 2.550000 2.550000 2.550000
+ 14 4.000000 0.000000 0.000000 0.000000
+ 14 4.000000 2.550000 2.550000 2.550000
  6.306e-04 4.526e-03 1.770e-02 3.853e-02 5.728e-02 6.466e-02
  6.053e-02 5.116e-02 4.192e-02 3.468e-02 2.936e-02 2.589e-02
  2.464e-02 2.589e-02 2.936e-02 3.468e-02 4.192e-02 5.116e-02

tests/01_PW/203_PW_OK/result.ref

@@ -1,5 +1,5 @@
 etotref -213.3867238098172
 etotperatomref -106.6933619049
-chgs1.cube_pass 0
-taus1.cube_pass 0
+chg.cube_pass 0
+tau.cube_pass 0
 totaltimeref 0.84452