menu.quadr-1

来自「已经编译好的levoo程序」· QUADR-1 代码 · 共 27 行

 ..............MENU for QUADRUPOLE ....................
 ......... Change these parameters if necessary:.......
 
   1. Charges of nucleii by species: 
       6  1
   2. The center of your sphere:
 A=> (   0.000,   0.000,   0.000), fr=> (   0.000,   0.000,   0.000)
   3. The sphere radius (Angstroms):    5.00000
   6. Calculate quadrupole tensor.  <= DONE!
            Quadrupole tensor is [in Electron*Angstrem^2]:
             14.55748    0.00000    3.52430
              0.00000  -31.66499    0.00000
              3.52430    0.00000   17.10751
   7. Calculate principal axes of the quadrupole tensor
       Eigenvalues:   -31.66499   12.08465   19.58034
       Eigenvectors:    0.00000    0.81860    0.57437
                        1.00000    0.00000    0.00000
                        0.00000   -0.57437    0.81860
-------  G e n e r a l  s e t t i n g s ---------
   0. Coordinates are specified in: <Angstroms> 
   4. Algorithm for charge integration is FIXED to: <nonconserv>
   5. X,Y,Z integration grid inside the sphere:    40
------ L e a v e   t h e   m e n u -------------
   8. Return to the previous menu
 
 ------> Choose the item and press ENTER: