这里会显示出您选择的修订版和当前版本之间的差别。
两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版上一修订版两侧同时换到之后的修订记录 | ||
adf:sfotombo [2022/12/10 08:08] – liu.jun | adf:sfotombo [2022/12/12 22:14] – liu.jun | ||
---|---|---|---|
行 9: | 行 9: | ||
* μ、λ是SFO的编号序号,在AMS计算输出结果中,SCM → Output → Properties → SFO construction可以看到SFO的编号列表 | * μ、λ是SFO的编号序号,在AMS计算输出结果中,SCM → Output → Properties → SFO construction可以看到SFO的编号列表 | ||
- | ADF中,可以使用EXTENDEDPOPAN关键词,给出每个角动量对Mayer键级(以及Mulliken atom-atom布居)的贡献。 | + | ADF中,可以使用**EXTENDEDPOPAN**关键词,给出每个角动量对Mayer键级(以及Mulliken atom-atom布居)的贡献: |
+ | < | ||
+ | Engine ADF | ||
+ | Basis | ||
+ | Type DZP | ||
+ | Core None | ||
+ | End | ||
+ | XC | ||
+ | GGA PBE | ||
+ | End | ||
+ | Relativity | ||
+ | Level None | ||
+ | End | ||
+ | BondOrders | ||
+ | TypeForAMS Mayer | ||
+ | End | ||
+ | ExtendedPopan Yes | ||
+ | EndEngine | ||
+ | </ | ||
+ | |||
+ | 另外,on the resulting adf.rkf(dmpkf adf.rkf > ASCII.txt命令转化为文本文件,TAPE15需要类似转化为文本文件) one can find the density matrix on AO (SCF%Pmat_A), | ||
+ | |||
+ | 从这个角度,应该是可以计算SFO对Mayer键级的贡献的。 | ||
+ | |||
+ | 密度矩阵与重叠矩阵的存储顺序: | ||
+ | |||
+ | Smat and Pmat are symmetric stored in packed storage mode, meaning consecutively: | ||
+ | |||
+ | Suppose one has nsfo SFOs and nbas basis functions (AOs,BAS) A%SFO is stored as coef(nbas, | ||
+ | |||
+ | SFO_i = sum_j coef_ij bas_j, and first all coefficient for SFO_1, etcetera. Note that one has to take into account the so called npart indices, which are stored in A%npart in case of symmetry NOSYM, the npart indices are indices that give for each of the nbas functions, the number of the basis function in the list of all basis functions. |