diff --git a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py index 40619bb5..d8e37139 100755 --- a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py +++ b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py @@ -133,7 +133,7 @@ d_gms_order ={ 0:["s"], 1:[ "x", "y", "z" ], 2:[ "xx", "yy", "zz", "xy", "xz", "yz" ], 3:[ "xxx", "yyy", "zzz", "xxy", "xxz", "yyx", "yyz", "zzx", "zzy", "xyz"], - 4: ["xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy", "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz","zzxy"] } + 4:[ "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy"] } def compare_gamess_style(item1, item2): n1,n2 = map(len,(item1,item2))