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gqjiang888

铁虫 (初入文坛)

[求助] 线性三核铜的一维链,磁性怎么拟合

线性三核铜的一维链,磁性拟合时用一维链的还是三核铜的呢?谢谢了啊!
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jenny_joyfly

银虫 (小有名气)

我有点疑惑,Cu有磁性吗?
此前种种,譬如朝露。此后种种,譬如重生。
6楼2012-11-22 16:44:14
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gqjiang888

铁虫 (初入文坛)

请给我个3核的拟合程序,好吗?
2楼2012-10-16 14:55:39
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gqjiang888

铁虫 (初入文坛)


chemlh: 金币+1, 欢迎积极交流 就是看不懂啊 2012-10-18 21:45:20
[Fitting Parameters]
Names = S1,S2,S3,a,g,J1,zJ,Theta,TIP
Initial Values = 2.5(V),2.5(V),2.5(V),0(V),2(V),0(V),0(V),0(V),0(V)
Meanings = ?,?,?,?,?,?,?,?,?
Lower Bounds = --(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off)
Upper Bounds = --(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off)
Naming Method = User-Defined
Number Of Significant Digits = 0,0,0,0,0,0,0,0,0
Unit = ,,,,,,,,
Format = --,--,--,--,--,--,--,--,--
CustomDisplay = --,--,--,--,--,--,--,--,--


[Independent Variables]
T =


[Dependent Variables]
ChimT =


[Formula]
double k=0.69503887;
double NB2=0.260727165;
double x=1/(k*T);
double S13;
double St;
double EST;
double SS;
double SSS;
double up;
double down;
up=0;
down=0;
for (S13=abs(S1-S3);S13<=(S1+S3);S13=S13+1) {
for (St=abs(S13-S2);St<=(S13+S2);St=St+1) {
EST=J1*St*(St+1)+(a-1)*J1*S13*(S13+1);
SS=2*St+1;
SSS=St*(St+1)*(2*St+1);
up=up+SSS*exp(EST*x);
down=down+SS*exp(EST*x);
}
}
double chi=NB2*g^2*up/(3*k*(T-Theta)*down);
double chid=1/chi-2.0*zJ/(NB2*g^2);
ChimT=T*(1/chid+TIP);


[Constraints]


[Initializations]


[After Fitting]


[Constants]


[Controls]
General Linear Constraints = 0
Initialization Scripts = off
Scripts After Fitting = off
Number Of Duplicates = N/A
Duplicate Offset = N/A
Duplicate Unit = N/A
Generate Curves After Fitting = Yes
Curve Point Spacing = Uniform on X-Axis Scale
Generate Peaks After Fitting = Yes
Generate Peaks During Fitting = Yes
Generate Peaks with Baseline = Yes
Paste Parameters to Plot After Fitting = Yes
Paste Parameters to Notes Window After Fitting = Yes
Generate Residuals After Fitting = No
Keep Parameters = No
Compile On Param Change Script = off
Enable Parameters Initialization = 1
Treat All Numbers As Double = on



[Compile Function]
Compile = 1
Compile Parameters Initialization = 1
OnParamChangeScriptsEnabled = 0.


[Parameters Initialization]
//Code to be executed to initialize parameters


[Origin C Function Header]


[Origin C Parameter Initialization Header]





[Derived Parameter Settings]
Unit =
Names =
Meanings =


[QuickCheck]
T=300
S1=2.5
S2=2.5
S3=2.5
a=0
g=2
J1=0
zJ=0
Theta=0
TIP=0
这个公式哪里有问题,运行时说初值没定义好或者公式错误,请大虾们帮帮忙啊!
3楼2012-10-18 17:57:36
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gqjiang888

铁虫 (初入文坛)

请高手指点下啊!
4楼2012-11-10 14:20:34
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