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价键计算软件 Bond_Str
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不错的价键计算软件，计算金属原子的价态。 The program Bond_Str calculates distances and angles in crystal structures. It is based in old Fortran 77 versions but is has been completely re-written and it is now based in CrysFML (Crystallographic Fortran 95 Modules Library). CrysFML contains in its "Atom_Module"(in file CFML_Atom_Mod.f90), procedures making all calculations. The main programcalls the two procedures "Calc_Dist_Angle_Sigma" and "Calc_BVS" to perform the calculations. The most reliable bond-valence parameters (based in the file bvparm.cif from I.D. Brown)are stored in CFML_BVpar.f90, but, alternatively, user-given bond-valence parameters can be read form the input file instead of using the internal parameters. |
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