Difference between revisions of "CamCASP/PFIT"

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import>Am592
import>Am592
Line 22: Line 22:
 
End
  
End
 
 
−
Data H2_daTZ_000.p2p
 +
Data H2_daTZ_000.p2p ! Point-to-point pols for this frequency only
 
 
−
#include H2_daTZ.sites
 +
#include H2_daTZ.sites ! Sites of this molecule
−
#include H2_daTZ.axes
 +
#include H2_daTZ.axes ! Axis file
 
 
 
Polarizabilities
  
Polarizabilities
Line 49: Line 49:
 
 
 
End
  
End
  +
−
Frequencies 0 omega0 0.5
  
  +
Frequencies 0 omega0 0.5
 
 
 
Fix
  
Fix
Line 93: Line 94:
 
Finish
  
Finish
 
</pre>
  
</pre>
  +
  +
The output looks like:
  +
  +
<pre>
  +
$ ~/CamCASP/5.5-dev/bin/pfit < NL.data
  +
Batch 1: 2000 points
  +
  +
Sites
  +
H1 0.000000 0.000000 0.000000
  +
*** Warning: type H was not defined
  +
  +
H2 0.000000 0.000000 1.448736
  +
1 passes
  +
  +
Polarizability parameters
  +
Sites Components Coefficient
  +
1 H1_H1_00_00_A
  +
H1 H1 00 00 1.000
  +
2 H1_H1_00_10_A
  +
H1 H1 00 10 1.000
  +
3 H1_H1_10_10_A
  +
H1 H1 10 10 1.000
  +
4 H1_H1_11c_11c_A
  +
H1 H1 11c 11c 1.000
  +
5 H1_H1_11s_11s_A
  +
H1 H1 11s 11s 1.000
  +
6 H1_H2_00_00_A
  +
...
  +
...
  +
15 H2_H2_11c_11c_A
  +
H2 H2 11c 11c 1.000
  +
16 H2_H2_11s_11s_A
  +
H2 H2 11s 11s 1.000
  +
Fix H1_H1_00_00_A = 0.00045
  +
Fix H1_H1_00_10_A = 0.00050
  +
Fix H1_H1_10_10_A = 2.02890
  +
Fix H1_H1_11c_11c_A = 1.55715
  +
Fix H1_H1_11s_11s_A = 1.55715
  +
Fix H1_H2_00_00_A = -0.00045
  +
Fix H1_H2_00_10_A = 0.00050
  +
Fix H1_H2_10_00_A = -0.00050
  +
Fix H1_H2_10_10_A = 1.42282
  +
Fix H1_H2_11c_11c_A = 0.95224
  +
Fix H1_H2_11s_11s_A = 0.95224
  +
Fix H2_H2_00_00_A = 0.00045
  +
Fix H2_H2_00_10_A = -0.00050
  +
Fix H2_H2_10_10_A = 2.02890
  +
Fix H2_H2_11c_11c_A = 1.55715
  +
Fix H2_H2_11s_11s_A = 1.55715
  +
  +
  +
Static polarizabilities
  +
  +
Response values:
  +
Maximum 0.0129773408
  +
Minimum -0.0092483859
  +
Range 0.0222257267
  +
Min. magnitude 0.0000000005
  +
Residuals per cent of range
  +
Maximum 0.00091849 4.133
  +
Minimum -0.00169831 -7.641
  +
R.m.s. 0.00007701 0.346
  +
  +
Parameter values
  +
H1_H1_00_00_A 0.00045175
  +
H1_H1_00_10_A 0.00049875
  +
H1_H1_10_10_A 2.02890222
  +
H1_H1_11c_11c_A 1.55715064
  +
H1_H1_11s_11s_A 1.55715064
  +
H1_H2_00_00_A -0.00045175
  +
H1_H2_00_10_A 0.00050214
  +
H1_H2_10_00_A -0.00049877
  +
H1_H2_10_10_A 1.42282188
  +
H1_H2_11c_11c_A 0.95223742
  +
H1_H2_11s_11s_A 0.95223742
  +
H2_H2_00_00_A 0.00045175
  +
H2_H2_00_10_A -0.00050211
  +
H2_H2_10_10_A 2.02889987
  +
H2_H2_11c_11c_A 1.55715064
  +
H2_H2_11s_11s_A 1.55715064
  +
  +
Total static molecular polarizability
  +
00 z x y
  +
0.00000 0.00000 0.00000 0.00000
  +
0.00000 6.90149 0.00000 0.00000
  +
0.00000 0.00000 5.01878 0.00000
  +
0.00000 0.00000 0.00000 5.01878
  +
Mean polarizability = 5.64635
  +
Polarizability anisotropy = 1.88272
  +
  +
Total static molecular polarizability
  +
00 z x y
  +
0.00000 0.00000 0.00000 0.00000
  +
0.00000 6.90149 0.00000 0.00000
  +
0.00000 0.00000 5.01878 0.00000
  +
0.00000 0.00000 0.00000 5.01878
  +
Mean polarizability = 5.64635
  +
Polarizability anisotropy = 1.88272
  +
</pre>
  +
 
===Non-Local Models===
  
===Non-Local Models===

Revision as of 20:48, 22 September 2010

CamCASP => PFIT

PFIT : Purpose

  • Refining local polarizability models against point-to-point polarizabilities calculated with the FDDS (using CamCASP).
    • Local polarizabilty models only.
  • Assessing polarizability models against the point-to-point polarizabilities.
    • Local and non-local models.
  • Calculate molecular and distributed <math>C_6</math> coefficients.
    • Local and non-local models.
    • Now not so relevant (though may still be useful) as the CASIMIR program does this and more.

Assessing Models

Local Models

 
 Allocate
    points          2000
    batches 1    
    rank               1
    sites              4
    parameters           32
 End
 
 Data H2_daTZ_000.p2p      ! Point-to-point pols for this frequency only
 
 #include H2_daTZ.sites    ! Sites of this molecule
 #include H2_daTZ.axes     ! Axis file
 
 Polarizabilities
     H1  H1    00   00 =   H1_H1_00_00_A
     H1  H1    00   10 =   H1_H1_00_10_A
     H1  H1    10   10 =   H1_H1_10_10_A
     H1  H1   11c  11c = H1_H1_11c_11c_A
     H1  H1   11s  11s = H1_H1_11s_11s_A
 
     H1  H2    00   00 =   H1_H2_00_00_A
     H1  H2    00   10 =   H1_H2_00_10_A
     H1  H2    10   00 =   H1_H2_10_00_A
     H1  H2    10   10 =   H1_H2_10_10_A
     H1  H2   11c  11c = H1_H2_11c_11c_A
     H1  H2   11s  11s = H1_H2_11s_11s_A
 
 
     H2  H2    00   00 =   H2_H2_00_00_A
     H2  H2    00   10 =   H2_H2_00_10_A
     H2  H2    10   10 =   H2_H2_10_10_A
     H2  H2   11c  11c = H2_H2_11c_11c_A
     H2  H2   11s  11s = H2_H2_11s_11s_A
 
 End

 Frequencies            0  omega0 0.5
 
 Fix
       H1_H1_00_00_A +++
             0.00045175
       H1_H1_00_10_A +++
             0.00049875
       H1_H1_10_10_A +++
             2.02890222
     H1_H1_11c_11c_A +++
             1.55715064
     H1_H1_11s_11s_A +++
             1.55715064
       H1_H2_00_00_A +++
            -0.00045175
       H1_H2_00_10_A +++
             0.00050214
       H1_H2_10_00_A +++
            -0.00049877
       H1_H2_10_10_A +++
             1.42282188
     H1_H2_11c_11c_A +++
             0.95223742
     H1_H2_11s_11s_A +++
             0.95223742
       H2_H2_00_00_A +++
             0.00045175
       H2_H2_00_10_A +++
            -0.00050211
       H2_H2_10_10_A +++
             2.02889987
     H2_H2_11c_11c_A +++
             1.55715064
     H2_H2_11s_11s_A +++
             1.55715064
 End
  Start
 
 Print parameters total
 Print Total Origin 0.0 0.0 0.0
 
 
 Finish

The output looks like: 

$ ~/CamCASP/5.5-dev/bin/pfit < NL.data 
Batch  1:  2000 points

Sites
H1            0.000000    0.000000    0.000000
*** Warning: type H was not defined

H2            0.000000    0.000000    1.448736
1 passes

Polarizability parameters
                  Sites       Components  Coefficient
  1  H1_H1_00_00_A
                H1      H1      00   00      1.000
  2  H1_H1_00_10_A
                H1      H1      00   10      1.000
  3  H1_H1_10_10_A
                H1      H1      10   10      1.000
  4  H1_H1_11c_11c_A
                H1      H1      11c  11c     1.000
  5  H1_H1_11s_11s_A
                H1      H1      11s  11s     1.000
  6  H1_H2_00_00_A
...
...
 15  H2_H2_11c_11c_A
                H2      H2      11c  11c     1.000
 16  H2_H2_11s_11s_A
                H2      H2      11s  11s     1.000
Fix H1_H1_00_00_A =      0.00045
Fix H1_H1_00_10_A =      0.00050
Fix H1_H1_10_10_A =      2.02890
Fix H1_H1_11c_11c_A =      1.55715
Fix H1_H1_11s_11s_A =      1.55715
Fix H1_H2_00_00_A =     -0.00045
Fix H1_H2_00_10_A =      0.00050
Fix H1_H2_10_00_A =     -0.00050
Fix H1_H2_10_10_A =      1.42282
Fix H1_H2_11c_11c_A =      0.95224
Fix H1_H2_11s_11s_A =      0.95224
Fix H2_H2_00_00_A =      0.00045
Fix H2_H2_00_10_A =     -0.00050
Fix H2_H2_10_10_A =      2.02890
Fix H2_H2_11c_11c_A =      1.55715
Fix H2_H2_11s_11s_A =      1.55715


Static polarizabilities

Response values:
Maximum          0.0129773408
Minimum         -0.0092483859
Range            0.0222257267
Min. magnitude   0.0000000005
Residuals               per cent of range
Maximum      0.00091849       4.133
Minimum     -0.00169831      -7.641
R.m.s.       0.00007701       0.346

Parameter values
H1_H1_00_00_A            0.00045175
H1_H1_00_10_A            0.00049875
H1_H1_10_10_A            2.02890222
H1_H1_11c_11c_A          1.55715064
H1_H1_11s_11s_A          1.55715064
H1_H2_00_00_A           -0.00045175
H1_H2_00_10_A            0.00050214
H1_H2_10_00_A           -0.00049877
H1_H2_10_10_A            1.42282188
H1_H2_11c_11c_A          0.95223742
H1_H2_11s_11s_A          0.95223742
H2_H2_00_00_A            0.00045175
H2_H2_00_10_A           -0.00050211
H2_H2_10_10_A            2.02889987
H2_H2_11c_11c_A          1.55715064
H2_H2_11s_11s_A          1.55715064

Total static molecular polarizability
     00        z         x         y
   0.00000   0.00000   0.00000   0.00000
   0.00000   6.90149   0.00000   0.00000
   0.00000   0.00000   5.01878   0.00000
   0.00000   0.00000   0.00000   5.01878
Mean polarizability       =   5.64635
Polarizability anisotropy =   1.88272

Total static molecular polarizability
     00        z         x         y
   0.00000   0.00000   0.00000   0.00000
   0.00000   6.90149   0.00000   0.00000
   0.00000   0.00000   5.01878   0.00000
   0.00000   0.00000   0.00000   5.01878
Mean polarizability       =   5.64635
Polarizability anisotropy =   1.88272

Non-Local Models

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