newman-ng programs(晶体场手册).txt

来自「Newman程序是一套很好的光谱软件计算程序」· 文本 代码 · 共 23 行

Newman/Ng Programs
This note provides a brief description of the QBASIC programs and data files written specially for the Crystal Field Handbook. 
QBASIC programs listed in the site are:

THREEJ.BAS, which calculates values of 3j symbols. Use described in Section 3.1.1.

REDMAT.BAS, which is used to determine J-basis reduced matrix elements of the tensor operators from LS-basis reduced matrix elements. The use of this program is described in Section 3.1.1. 

ENGYLVL.BAS, which is used to calculate energy levels and eigenfunctions from crystal field parameters. This program is discussed at length in Chapter 3. A specific example of its use is given in Section 3.1.3.

ENGYFIT.BAS, which is used to fit crystal field parameters. This program is discussed at length in Chapter 3. A specific example of its use is given in Section 3.2.

CORFACW.BAS determines combined coordination factors (Wybourne normalization). An example of the use of this program is given in Section 5.3.2. CORFACS.BAS is the same program, apart from using Stevens normalization. 

INTRTOCF.BAS and CFTOINTR.BAS are superposition model programs described in Chapter 5 of the book.

The Mathematica program LLWDIAG.MA, is described in Section A3.4.

Section A2.3 of the Crystal Field Handbook describes the format of data files, denoted *.DAT and *.WDT, which are used as inputs to, and appear in outputs of, the programs listed above. 

It would be best to download a zip file nnprogs.zip containing all the files.