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来自「已经编译好的levoo程序」· VM3 代码 · 共 36 行

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 MOLECULE: lattice translations IGNORED

 ========= CHOOSE an OPTION:

 Fx. Specify which orbits to fix
     Currently transl/rot constrains ARE applied!
 Ir. Collect info about symmetry adapted vectors <- Done
------ A c t i o n s  w i t h  A c t i v e  I r r e p ----------
 1. irrep (A1 ) is 1D; # of vectors =     2  <=== now active
 4. irrep (B2 ) is 1D; # of vectors =     1                 
 Vn. Pair of vectors to be activated: <= undefined
 Go. Show symmetry adapted coordinates (before constr.)
 Sa. Show final symmetry adapted displacements
 Sw. Write final symmetry adapted displacements to W_1.mat
 Gw. Write G-matrix for eigenvalue problem to G_1.mat
 Vs. Write <movie.xyz> movie file for each displacement
------------------- A u t o m a t i c   o p t i o n ------------
 Au. Generate: input_for.tetr + directories + scripts
-------------- G e n e r a l  I n f o r m a t i o n ------------
 Co. Show general geometry information about orbits
 Or. Show detailed information about given orbit
 Sy. Show the point symmetry group info
 Cn. Show translational-rotational constraints:
     Current number of conditions = 6
---------------- G e n e r a l  S e t t i n g s ----------------
 Am. Atomic masses for every species:
       15.99940 [ O]     1.00797 [ H]
 XY. Format of <movie.xyz> file is for Xmol
 Da. Distortion amplitude:    0.01000
 Nd. Number of displacements (for [Au] only): 2
 Hs. H atoms to be added to <movie.xyz> file: NO
  Q. Proceed/Quit
 
----------> Choose an appropriate option: