menu.charge-1

来自「已经编译好的levoo程序」· CHARGE-1 代码 · 共 29 行

 ..............MENU for CHARGE ........................
 ......... Change these parameters if necessary:.......
 
   2. The number of (possibly) overlaping spheres: 3
   3. The center(s) of your sphere(s):
 [1] A=> (   0.000,   0.000,  -0.066), fr=> (   0.000,   0.000,  -0.013)
 [2] A=> (   0.761,   0.000,   0.526), fr=> (   0.152,   0.000,   0.105)
 [3] A=> (  -0.761,   0.000,   0.526), fr=> (  -0.152,   0.000,   0.105)
   4. The smallest radius (Angstroms):    0.00000
   5. The largest radius (Angstroms):    2.00000
  55. Shrinking factors:     1.000    1.100    0.900
   6. The number of points between these radii:    10
   7. Algorithm for the charge integration: <nonconserv>
   8. X,Y,Z integration grid inside the sphere:    30
   9. Perform calculation for the plotting: file out.dat_2    <= DONE!
    98. Number of electrons to fit the sphere in:    1.00000
      >>>>> Radius =    0.27820
    99. Obtain the radius for the given # of electrons: <= DONE!
  10. Preview the dependence of charge versus Radius
  11. Create a PostScript file out.dat_2.ps
-------  G e n e r a l  s e t t i n g s ---------
  An. Coordinates are specified in: <AtomNumber>
  Ne. Representation of results: through number of electrons
  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: