wave.specs

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id wave.specs
name Wave function specifications
pattern .*W avesfunctionsspecifications:.*
endPattern \s*–s*
endPattern2 \s*$((?!Number).)*
endPattern3 ~
repeat *
xml:base modules/wave.specs.xml

Input.

++       Wave function specifications:
      Wave function specifications:
      -----------------------------

      Number of closed shell electrons          14
      Number of electrons in active shells       4
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals                7
      Number of active orbitals                  4
      Number of secondary orbitals             105
      Spin quantum number                      0.0
      State symmetry                             1

--

Output text.

<comment class="example.output" id="wave.specs">
         <module cmlx:templateRef="wave.specs">
            <scalar dataType="xsd:integer" dictRef="m:closedelec">14</scalar>
            <scalar dataType="xsd:integer" dictRef="m:activeelec">4</scalar>
            <scalar dataType="xsd:integer" dictRef="m:ras1holes">0</scalar>
            <scalar dataType="xsd:integer" dictRef="m:ras3holes">0</scalar>
            <scalar dataType="xsd:integer" dictRef="m:inactiveorbitals">7</scalar>
            <scalar dataType="xsd:integer" dictRef="m:activeorbitals">4</scalar>
            <scalar dataType="xsd:integer" dictRef="m:secondaryorbitals">105</scalar>
            <scalar dataType="xsd:double" dictRef="m:spinquantumnum">0.0</scalar>
            <scalar dataType="xsd:integer" dictRef="m:statesymm">1</scalar>
         </module>
    </comment>

Template definition.

<templateList>  <template pattern="\s*Number\sof\sclosed\sshell\selectrons.*" endPattern=".*" endPattern2="~">    <record>\s*Number\sof\sclosed\sshell\selectrons{I,m:closedelec}</record>
        </template>  <template pattern="\s*Number\sof\selectrons\sin\sactive\sshells.*" endPattern=".*" endPattern2="~">    <record>\s*Number\sof\selectrons\sin\sactive\sshells{I,m:activeelec}</record>
        </template>  <template pattern="\s*Max\snumber\sof\sholes\sin\sRAS1\sspace.*" endPattern=".*" endPattern2="~">    <record>\s*Max\snumber\sof\sholes\sin\sRAS1\sspace{I,m:ras1holes}</record>
        </template>  <template pattern="\s*Max\s(nr|number)\sof\selectrons\sin\sRAS3\sspace.*" endPattern=".*" endPattern2="~">    <record>\s*Max\s(nr|number)\sof\selectrons\sin\sRAS3\sspace{I,m:ras3holes}</record>
        </template>  <template pattern="\s*Number\sof\sinactive\sorbitals.*" endPattern=".*" endPattern2="~">    <record>\s*Number\sof\sinactive\sorbitals{I,m:inactiveorbitals}</record>
        </template>  <template pattern="\s*Number\sof\sactive\sorbitals.*" endPattern=".*" endPattern2="~">    <record>\s*Number\sof\sactive\sorbitals{I,m:activeorbitals}</record>
        </template>  <template pattern="\s*Number\sof\ssecondary\sorbitals.*" endPattern=".*" endPattern2="~">    <record>\s*Number\sof\ssecondary\sorbitals{I,m:secondaryorbitals}</record>
        </template>  <template pattern="\s*Spin\squantum\snumber.*" endPattern=".*" endPattern2="~">    <record>\s*Spin\squantum\snumber{F,m:spinquantumnum}</record>
        </template>  <template pattern="\s*State\ssymmetry.*" endPattern=".*" endPattern2="~">    <record>\s*State\ssymmetry{I,m:statesymm}</record>
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:module" />