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zhao1987

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[ÇóÖú] MatlabÈýÖØ»ý·ÖÇóÖú£¡£¡£¡£¡£¡£¡£¡£¡£¡£¡£¡£¡£¡£¡£¡£¡

¶ÔÓÉx0 x1 y1 y0 z0 z1¹¹³ÉµÄÁ¢·½ÌåµÄÕû¸öÇøÓò»ý·Ö£¬´úÂëÈçÏ£¬ÎªºÎËã³öÀ´½á¹û²»¶Ô£¬Ë­ÖªµÀÔõô»ØÊ£¬¸ÃÈçºÎ½â¾ö£¬Ð»Ð»ÁË£¡£¡£¡
function F(m,n,q)
clear
syms  x y  z ;
bohr=0.529177;
Pi=3.1415;
a=3/bohr;
alat=5.43/bohr;  
x0=277.05286;
x1=482.27720;
y1=379.66503;
y0=0.0000000;
z0=0.0000000;
z1=112.87339;
X=0.5*(x0+x1);   

Y=0.5*(y0+y1);
Z=0.5*(z0+z1);

w=(x-X)^2+(y-Y)^2+(z-Z)^2;
f=(2*Pi/a)^3*exp(-w/a^2);
int1=int(f,z,z1,z0);
int2=int(int1,y,y1,y0);
int3=int(int2,x,x1,x0)
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csgt0

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zhao1987: ½ð±Ò+5, ·Ç³£¸Ðл£¡£¡ 2012-09-06 18:00:35
jjdg: ½ð±Ò+1, ¸ÐлÌṩ½¨Òé 2012-09-06 21:23:39
¿ÉÒÔ»ý£¬°Ñÿ¸öintÓÃvpa°üÆðÀ´¡£
int1=vpa(int(f,z,z1,z0));
int2=vpa(int(int1,y,y1,y0));
int3=vpa(int(int2,x,x1,x0))

int3 =

-1381.1027441830277505092064458726
showmethemoney
2Â¥2012-09-06 17:09:11
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zhao1987

Òø³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by csgt0 at 2012-09-06 17:09:11
¿ÉÒÔ»ý£¬°Ñÿ¸öintÓÃvpa°üÆðÀ´¡£
int1=vpa(int(f,z,z1,z0));
int2=vpa(int(int1,y,y1,y0));
int3=vpa(int(int2,x,x1,x0))

int3 =

-1381.1027441830277505092064458726

ºÜ¸ÐлÄãµÄ»Ø´ð£¬ÎÊÏÂvpa°üÆðÀ´µÄÄ¿µÄÊÇʲô£¿
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3Â¥2012-09-06 17:51:54
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csgt0

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·ÖÊý¿ÉÄܲ»ºÃ»ý£¬»¯³ÉµãÊý
showmethemoney
4Â¥2012-09-07 09:18:34
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zhao1987

Òø³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by csgt0 at 2012-09-06 17:09:11
¿ÉÒÔ»ý£¬°Ñÿ¸öintÓÃvpa°üÆðÀ´¡£
int1=vpa(int(f,z,z1,z0));
int2=vpa(int(int1,y,y1,y0));
int3=vpa(int(int2,x,x1,x0))

int3 =

-1381.1027441830277505092064458726

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5Â¥2012-09-07 10:46:33
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zhao1987

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ÒýÓûØÌû:
4Â¥: Originally posted by csgt0 at 2012-09-07 09:18:34
·ÖÊý¿ÉÄܲ»ºÃ»ý£¬»¯³ÉµãÊý

ºÜ¸Ðл£¡
ÔÙÂé·³ÄãÏ£¬³ýÁËÓÃintÕâÖÖ·½·¨Í⣬ÄãÄܲ»Äܸøд¸öÓÃÆäËû·½·¨µÄ»ý·Ö´úÂ루ֻҪ»ý·Ö²¿·Ö£©£¬
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ллÁË£¬ÎÒ¼±Óã¡
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6Â¥2012-09-07 10:48:46
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csgt0

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

²ÊÉ«¹Òͼ

Ôõô¿ÉÄÜΪ1ÄØ,¾Íƾf=(2*Pi/a)^3*exp(-w/a^2);Õâ¸öʽ×Ó£¬ÏµÊý1.36£¬µ±w=0ʱ£¬f¾ÍÓÐ1.36£¬¶øÆäËüÇé¿öʱ£¬fºãÕý¡£
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showmethemoney
7Â¥2012-09-07 17:05:44
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zhao1987

Òø³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
7Â¥: Originally posted by csgt0 at 2012-09-07 17:05:44
Ôõô¿ÉÄÜΪ1ÄØ,¾Íƾf=(2*Pi/a)^3*exp(-w/a^2);Õâ¸öʽ×Ó£¬ÏµÊý1.36£¬µ±w=0ʱ£¬f¾ÍÓÐ1.36£¬¶øÆäËüÇé¿öʱ£¬fºãÕý¡£
ÖÁÓÚint»ý·Ö¶Ô²»¶ÔÎÒ²»¸Ò¿Ï¶¨¡£Äã´ÓÉÏÏÞ»ýµ½ÏÂÏÞËùÒÔËã³ö¸ºµÄÀ´ÁË¡£Õý³£²»¿ÉÄܳöÏÖÕâÑùµÄÇé¿ö¡£

¶÷£¬ÕâÎÒÖªµÀ£¬ÎÒ°ÑintÓÃtriplequadÌæ»»ÆäËû²»±ä£¬ÈçÏÂ
w=(x-X)^2+(y-Y)^2+(z-Z)^2;
F=@(x,y,z)(2*Pi/a)^3*exp(-w/a^2);
Q=triplequad(F,pssn_x0,pssn_x1,pssn_y0,pssn_y1,pssn_z0,pssn_z1)

µ«ÊÇÔËÐкó³öÏÖÒÔÏÂÌáʾ£º¸ÃÈçºÎÐ޸ģ¬ÎÒ¶ÔÕâ¿é²»ÊìϤ£¬Ï£ÍûÄãÄÜ°ïÏÂæ¡£ÏÈллÄãÁË¡£
??? Error using ==> innerintegral
Inputs to innerintegral must be floats, namely single or double.

Error in ==> triplequad>innerintegral at 66
Q = zeros(size(y), superiorfloat(fcl, xmax, y, z, varargin{:}));

Error in ==> dblquad>innerintegral at 80
fcl = intfcn(xmin, y(1), varargin{:}); %evaluate only to get the class
below

Error in ==> quad at 77
y = f(x, varargin{:});

Error in ==> dblquad at 60
Q = quadf(@innerintegral, ymin, ymax, tol, trace, intfcn, ...

Error in ==> triplequad at 53
Q = dblquad(@innerintegral, ymin, ymax, zmin, zmax, tol, quadf, intfcn,
...

Error in ==> F at 32
Q=triplequad(F,pssn_x0,pssn_x1,pssn_y0,pssn_y1,pssn_z0,pssn_z1)
ÈËÉú×ԹŶàÏÕ×裬ÇÚÕß×ÔµÃÌì³êÖú¡£ÊÔÎÊ·ñÌ©ºÎËùÒÀ£¬¿ÝÌÙÀÏÖ¦´ýг顣ÁÙÔ¨³ì³ùÖÕÂõ²½£¬Õñ³áÅôÆðÔÆÏö³å¡£ËÆÊÇÇ°³ÌÉõ¿°ÓÇ£¬ËûÈÕÕñ±ÛÀ¿²Ôñ·¡£
8Â¥2012-09-07 21:07:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

walk1997

½ð³æ (ÖøÃûдÊÖ)

Õâ¸ö»ý·ÖÓнâÎö½á¹ûµÄ°É¡£¡£¡£¡£
9Â¥2012-09-13 10:43:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

walk1997

½ð³æ (ÖøÃûдÊÖ)

In[1]:= X = (x0 + x1)/2;
Y = (y0 + y1)/2;
Z = (z0 + z1)/2;
w = (x - X)^2 + (y - Y)^2 + (z - Z)^2;
f = (2*Pi/a)^3*exp (-w/a^2);
Integrate[f, {x, x0, x1}, {y, y0, y1}, {z, z0, z1}]
»ý·Ö½á¹û ÎÒûcopy´í°É£¿
Out[6]= (1/(3 a^5))2 exp \[Pi]^3 (x0 - x1) (y0 -
   y1) ((x0 - x1)^2 + (y0 - y1)^2 + (z0 - z1)^2) (z0 - z1)
10Â¥2012-09-13 10:44:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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