menu.cut-1

来自「已经编译好的levoo程序」· CUT-1 代码 · 共 23 行

 ..............MENU for CUT ...........................
 ......... Change these parameters if necessary:.......
 
>>>>> Representation of results: through number of electrons
>>>>> Algorithm for the charge integration: <nonconserving>
   1. Atoms to be cut out of the density:
      To be cut     2 atoms with numbers(electrons):
       1(  0.10)   2(  0.50)
   2. The smallest radius (Angstroms):    0.10000
   3. The largest radius (Angstroms):    2.00000
   4. The number of points between these radii:    10
   5. X,Y,Z integration grid inside the sphere:    30
   6. Scan atoms to obtain the radii using charge to cut <= DONE!
   7. Show the list of atoms and their radii +  exact charge to be cut out
   8. The threshhold: the smallest density allowed: 0.000000E+00
   9. Cut atoms out (current density (in memory) is destroyed!)
------- 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: