adf:sfotombo

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--- adf:sfotombo [2022/11/04 22:59] – liu.jun
+++ adf:sfotombo [2022/12/12 22:15] (当前版本) – liu.jun
@@ 行 6: / 行 6: @@
 其中
   * A、B为2个原子
-  * D、S分别为密度矩阵、原子轨道重叠矩阵，在AMSinput → Details → Output Details，勾选Density matrix、SFO overlap matrix即可输出密度矩阵、原子轨道（即SFO）重叠矩阵。当然还需要取消对称性（AMSinput → Details → Symmetry → NOSYM），否则重叠积分数值可能不正确
+  * D、S分别为密度矩阵、原子轨道重叠矩阵。
-  * μ、λ是SFO的编号序号
+  * 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
-如此，即可分析具体某个轨道重叠，对MBO的贡献大小。
+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：
+<code>
+Engine ADF
+    Basis
+        Type DZP
+        Core None
+    End
+    XC
+        GGA PBE
+    End
+    Relativity
+        Level None
+    End
+    BondOrders
+        TypeForAMS Mayer
+    End
+    ExtendedPopan Yes
+EndEngine
+</code>
+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，此处指上一行为SCF，下一行为Pmat_A，A%SFO类似), the SFO coefficient in AO, in case of symmetry NOSYM, they are stored in A%SFO. If one includes SAVE TAPE15 in the ADF part of the input one can find the overlap matrix on AO on TAPE15 (Matrices%Smat). On adf.rkf one can also find the SCF orbitals, etcetera. I think all the information on the binary result files is in principle enough to recalculate bond-orders. AOs are also called BAS or primitive STOs
+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: (1,1), (1,2), (2,2), (1,3), (2,3), (3,3)
+Suppose one has nsfo SFOs and nbas basis functions (AOs,BAS) A%SFO is stored as coef(nbas,nsfo), where
+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.

adf/sfotombo.1667573943.txt.gz · 最后更改: 2022/11/04 22:59 由 liu.jun

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