menu.cut-0

来自「已经编译好的levoo程序」· CUT-0 代码 · 共 18 行

 ..............MENU for CUT ...........................
 ......... Change these parameters if necessary:.......
 
>>>>> Representation of results: through number of electrons
>>>>> Algorithm for the charge integration: <nonconserving>
   1. Specify atoms/electrons to be cut out of the density:
   2. The smallest radius (Angstroms):    5.00000
   3. The largest radius (Angstroms):   10.00000
   4. The number of points between these radii: ... undefined ...
   5. X,Y,Z integration grid inside the sphere:    30
   6. Scan atoms to obtain the radii using charge to cut
------- A t o m i c  p o s i t i o n s  ---------
  Co. Show current atomic positions in fractional/Cartesian
------ L e a v e   t h e   m e n u -------------
   Q. Return to the previous menu
 
 ------> Choose the item and press ENTER: