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l601.alphabetaeigen ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl601.alphabetaeigen
pattern\s*(Alpha|Beta)\s+(occ|virt)\. eigenvalues.*
endPattern.*$\s[^A][^B].*
endPattern2~
endOffset1
repeat*
xml:basel601/l601.alphabetaeigen.xml

Input ​

 Alpha  occ. eigenvalues --  -10.17514  -0.68437  -0.38581  -0.38581  -0.38581
 Alpha virt. eigenvalues --    0.11292   0.17036   0.17036   0.17036   0.53917
 Alpha virt. eigenvalues --    0.53917   0.53917   0.88316   0.88316   0.88316
 Alpha virt. eigenvalues --    0.91927   1.09380   1.66027   1.66027   2.21731
 Alpha virt. eigenvalues --    2.21731   2.21731   4.16488

Input ​

 Alpha  occ. eigenvalues -- -101.48091 -14.37146 -10.25937 -10.20799 -10.20230
 Alpha  occ. eigenvalues --  -10.20228 -10.19743 -10.19743  -9.39329  -7.16108
 Alpha  occ. eigenvalues --   -7.14822  -7.14811  -0.97438  -0.87430  -0.78003
 Alpha  occ. eigenvalues --   -0.76592  -0.73339  -0.64816  -0.64089  -0.56529
 Alpha  occ. eigenvalues --   -0.55984  -0.51547  -0.46660  -0.46182  -0.45222
 Alpha  occ. eigenvalues --   -0.43053  -0.39353  -0.37103  -0.36613  -0.29022
 Alpha  occ. eigenvalues --   -0.28837  -0.25928  -0.25694  -0.22275
 Alpha virt. eigenvalues --   -0.03561  -0.02951  -0.02007   0.00681   0.00710
 Alpha virt. eigenvalues --    0.03442   0.03691   0.04968   0.05946   0.06460
 Alpha virt. eigenvalues --   35.61899 215.72824
  Beta  occ. eigenvalues -- -101.47689 -14.36908 -10.25753 -10.20541 -10.20118
  Beta  occ. eigenvalues --  -10.20115 -10.19751 -10.19750  -9.38942  -7.14844
  Beta  occ. eigenvalues --   -7.14581  -7.14571  -0.96967  -0.86975  -0.77850
  Beta  occ. eigenvalues --   -0.75793  -0.70704  -0.64540  -0.63788  -0.56380
  Beta  occ. eigenvalues --   -0.55806  -0.51339  -0.46458  -0.45970  -0.45189
  Beta  occ. eigenvalues --   -0.41899  -0.39167  -0.36940  -0.34544  -0.28576
  Beta  occ. eigenvalues --   -0.25188  -0.24866  -0.24699
  Beta virt. eigenvalues --   -0.15115  -0.02773  -0.02075  -0.01342   0.00692
  Beta virt. eigenvalues --    0.00756   0.03482   0.03714   0.05090   0.06074
  Beta virt. eigenvalues --   26.14060  35.62144 215.73194

Output text ​

xml
<comment class="example.output" id="l601.alphabeta">
    <module cmlx:templateRef="l601.alphabetaeigen">
      <array dataType="xsd:double" size="5" dictRef="g:alphaocc">-10.17514 -0.68437 -0.38581 -0.38581 -0.38581</array>
      <array dataType="xsd:double" size="18" dictRef="g:alphavirt">0.11292 0.17036 0.17036 0.17036 0.53917 0.53917 0.53917 0.88316 0.88316 0.88316 0.91927 1.0938 1.66027 1.66027 2.21731 2.21731 2.21731 4.16488</array>
    </module>
 </comment>

Output text ​

xml
<comment class="example.output" id="l601.alphabeta1">
    <module cmlx:templateRef="l601.alphabetaeigen">
      <array dataType="xsd:double" size="34" dictRef="g:alphaocc">-101.48091 -14.37146 -10.25937 -10.20799 -10.2023 -10.20228 -10.19743 -10.19743 -9.39329 -7.16108 -7.14822 -7.14811 -0.97438 -0.8743 -0.78003 -0.76592 -0.73339 -0.64816 -0.64089 -0.56529 -0.55984 -0.51547 -0.4666 -0.46182 -0.45222 -0.43053 -0.39353 -0.37103 -0.36613 -0.29022 -0.28837 -0.25928 -0.25694 -0.22275</array>
      <array dataType="xsd:double" size="12" dictRef="g:alphavirt">-0.03561 -0.02951 -0.02007 0.00681 0.0071 0.03442 0.03691 0.04968 0.05946 0.0646 35.61899 215.72824</array>
      <array dataType="xsd:double" size="33" dictRef="g:betaocc">-101.47689 -14.36908 -10.25753 -10.20541 -10.20118 -10.20115 -10.19751 -10.1975 -9.38942 -7.14844 -7.14581 -7.14571 -0.96967 -0.86975 -0.7785 -0.75793 -0.70704 -0.6454 -0.63788 -0.5638 -0.55806 -0.51339 -0.46458 -0.4597 -0.45189 -0.41899 -0.39167 -0.3694 -0.34544 -0.28576 -0.25188 -0.24866 -0.24699</array>
      <array dataType="xsd:double" size="13" dictRef="g:betavirt">-0.15115 -0.02773 -0.02075 -0.01342 0.00692 0.00756 0.03482 0.03714 0.0509 0.06074 26.1406 35.62144 215.73194</array>
    </module>
  </comment>

Template definition ​

xml
<record id="eigen" repeat="*">\s*&#123;X,g:name&#125;\s*eigenvalues \-\-&#123;1_5F,g:eigen&#125;</record>
<transform process="addAttribute" xpath=".//cml:list/cml:list/cml:array" name="cmlx:temp" value="$string(../cml:scalar)" />
<transform process="addDictRef" xpath=".//cml:array[@cmlx:temp='Alpha  occ.']" value="g:alphaocc" />
<transform process="addDictRef" xpath=".//cml:array[@cmlx:temp='Beta  occ.']" value="g:betaocc" />
<transform process="addDictRef" xpath=".//cml:array[@cmlx:temp='Alpha virt.']" value="g:alphavirt" />
<transform process="addDictRef" xpath=".//cml:array[@cmlx:temp='Beta virt.']" value="g:betavirt" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='g:alphaocc']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='g:alphavirt']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='g:betaocc']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='g:betavirt']" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='g:name']" />
<transform process="delete" xpath=".//@cmlx:temp" />
<transform process="pullup" xpath=".//cml:array" repeat="3" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />