l601.alphabetaeigen

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l601.alphabetaeigen
pattern \s*(Alpha|Beta)s+(occ|virt). eigenvalues.*
endPattern .*$s[^A][^B].*
endPattern2 ~
endOffset 1
repeat *
xml:base l601/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.

<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.

<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.

<record id="eigen" repeat="*">\s*{X,g:name}\s*eigenvalues \-\-{1_5F,g:eigen}</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]" />