Merge pull request #89 from RQC-HU/chore-help-message

Update description about arguments (MO → kramers pair)

README.md

@@ -11,7 +11,7 @@ This program provides a utility to summarize the contribution of each atomic orb
 ## Install
 
 ```sh
-pip install sum_dirac_dfcoef
+pip install -U sum_dirac_dfcoef
 ```
 
 ## Usage
@@ -103,7 +103,7 @@ AgUs           0.13729 %
 ...
 ```
 
-If you use -c or --compress option, you can get a compressed result like this.(one line per MO)
+If you use -c or --compress option, you can get a compressed result like this.(one line per kramers pair)
 
 ```out
 electron_num 106 E1g 16..85 E1u 11..91 
@@ -153,7 +153,7 @@ optional arguments (--input is required)
 - -c, --compress
 
   Compress output.  
-  Display coefficients on one line for each MO.  
+  Display coefficients on one line for each kramers pair.  
   This options is useful when you want to use the result in a spreadsheet like Microsoft Excel.
 
 - -t THRESHOLD, --threshold THRESHOLD
@@ -170,11 +170,11 @@ optional arguments (--input is required)
 
 - -a, --all-write
 
-  Print all MOs(Positronic and Electronic).
+  Print all kramers pairs(Positronic and Electronic).
 
 - -p, --positronic-write
 
-  Print only Positronic MOs.  
+  Print only Positronic kramers pairs.  
   The output with this option cannot be used as input to dcaspt2_input_generator.
 
 - -v, --version
@@ -188,11 +188,11 @@ optional arguments (--input is required)
 
 - --debug
 
-  print debug output (Normalization constant, Sum of MO coefficient ...)
+  print debug output (Normalization constant, Sum of kramers pair coefficient ...)
 
 - --no-sort
 
-  Don't sort the output by MO energy
+  Don't sort the output by kramers pair energy
 
 ## Development
 

src/sum_dirac_dfcoef/args.py

@@ -57,7 +57,8 @@ def parse_args() -> "argparse.Namespace":
         "-c",
         "--compress",
         action="store_true",
-        help="Compress output. Display coefficients on one line for each MO. This options is useful when you want to use the result in a spreadsheet like Microsoft Excel.",
+        help="Compress output. Display coefficients on one line for each kramers pair.\
+This options is useful when you want to use the result in a spreadsheet like Microsoft Excel.",
         dest="compress",
     )
     parser.add_argument(
@@ -77,12 +78,12 @@ def parse_args() -> "argparse.Namespace":
         help="Set the decimal places. Default: 5 (e.g) --decimal=3 → print orbital with 3 decimal places (0.123, 2.456, ...). range: 1-15",
         dest="decimal",
     )
-    parser.add_argument("-a", "--all-write", action="store_true", help="Print all MOs(Positronic and Electronic).", dest="all_write")
+    parser.add_argument("-a", "--all-write", action="store_true", help="Print all kramers pairs(Positronic and Electronic).", dest="all_write")
     parser.add_argument(
         "-p",
         "--positronic-write",
         action="store_true",
-        help="Print only Positronic MOs. The output with this option cannot be used as input to dcaspt2_input_generator.",
+        help="Print only Positronic kramers pairs. The output with this option cannot be used as input to dcaspt2_input_generator.",
         dest="positronic_write",
     )
     parser.add_argument("-v", "--version", action=PrintVersionExitAction, help="Print version and exit", dest="version")
@@ -93,8 +94,8 @@ def parse_args() -> "argparse.Namespace":
             But you cannot use the output using this option to dcaspt2_input_generator program.",
         dest="no_scf",
     )
-    parser.add_argument("--debug", action="store_true", help="print debug output (Normalization constant, Sum of MO coefficient)", dest="debug")
-    parser.add_argument("--no-sort", action="store_true", help="Don't sort the output by MO energy")
+    parser.add_argument("--debug", action="store_true", help="print debug output (Normalization constant, Sum of kramers pair coefficient)", dest="debug")
+    parser.add_argument("--no-sort", action="store_true", help="Don't sort the output by kramers pair energy")
     # If -v or --version option is used, print version and exit
     args = parser.parse_args()