orbital.specs

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id orbital.specs
name Orbital specifications
pattern .*Orbitalsspecificationss*:s*
endPattern \s*–s*
endPattern2 .*[0-9]+$s*
endPattern3 ~
endOffset 1
repeat *
xml:base modules/orbital.specs.xml

Input.

++    Orbital specifications:
      -----------------------

      Symmetry species               1
                                     a
      Frozen orbitals                0
      Occupied orbitals             16
      Secondary orbitals            28
      Deleted orbitals               0
      Total number of orbitals      44
      Number of basis functions     44
--

Input.

Orbital specifications :
 Symmetry species               1   2
                                a   b
 Frozen orbitals                0   0
 Aufbau                        52
 Start temperature = 0.500
 End temperature   = 0.010
 Temperature Factor= 0.460
 Deleted orbitals               0   0
 Total number of orbitals      72  70
 Number of basis functions     72  70

Input.

++       Orbital specifications:
      -----------------------

      Symmetry species                           1   2
                                                 a   b
      Frozen orbitals                            0   0
      Inactive orbitals                         27  24
      Active orbitals                            2   0
      RAS1 orbitals                              0   0
      RAS2 orbitals                              2   0
      RAS3 orbitals                              0   0
      Secondary orbitals                        91  92
      Deleted orbitals                           0   0
      Number of basis functions                120 116

--

Output text.

<comment class="example.output" id="orbital.specs">
         <module cmlx:templateRef="orbital.specs">
            <array dataType="xsd:integer" dictRef="m:symserial" size="1">1</array>
            <array dataType="xsd:string" dictRef="m:symlabel" size="1">a</array>
            <array dataType="xsd:integer" dictRef="m:frozenorb" size="1">0</array>
            <array dataType="xsd:integer" dictRef="m:occuporb" size="1">16</array>
            <array dataType="xsd:integer" dictRef="m:secondaryorb" size="1">28</array>
            <array dataType="xsd:integer" dictRef="m:deletedorb" size="1">0</array>
            <array dataType="xsd:integer" dictRef="m:orbno" size="1">44</array>
            <array dataType="xsd:integer" dictRef="m:basisno" size="1">44</array>
         </module>
    </comment>

Output text.

<comment class="example.output" id="orbital.specs2">
        <module cmlx:templateRef="orbital.specs">
            <array dataType="xsd:integer" dictRef="m:symserial" size="2">1 2</array>
            <array dataType="xsd:string" dictRef="m:symlabel" size="2">a b</array>
            <array dataType="xsd:integer" dictRef="m:frozenorb" size="2">0 0</array>
            <module cmlx:templateRef="aufbau">
               <scalar dataType="xsd:double" dictRef="m:tempstart">0.500</scalar>
               <scalar dataType="xsd:double" dictRef="m:tempend">0.010</scalar>
               <scalar dataType="xsd:double" dictRef="m:tempfactor">0.460</scalar>
            </module>
            <array dataType="xsd:integer" dictRef="m:deletedorb" size="2">0 0</array>
            <array dataType="xsd:integer" dictRef="m:orbno" size="2">120 116</array>
            <array dataType="xsd:integer" dictRef="m:basisno" size="2">120 116</array>
         </module>
    </comment>

Output text.

<comment class="example.output" id="orbital.specs3">
         <module cmlx:templateRef="orbital.specs">
            <array dataType="xsd:integer" dictRef="m:symserial" size="2">1 2</array>
            <array dataType="xsd:string" dictRef="m:symlabel" size="2">a b</array>
            <array dataType="xsd:integer" dictRef="m:frozenorb" size="2">0 0</array>
            <array dataType="xsd:integer" dictRef="m:inactiveorb" size="2">27 24</array>
            <array dataType="xsd:integer" dictRef="m:activeorb" size="2">2 0</array>
            <array dataType="xsd:integer" dictRef="m:ras1orb" size="2">0 0</array>
            <array dataType="xsd:integer" dictRef="m:ras2orb" size="2">2 0</array>
            <array dataType="xsd:integer" dictRef="m:ras3orv" size="2">0 0</array>
            <array dataType="xsd:integer" dictRef="m:secondaryorb" size="2">91 92</array>
            <array dataType="xsd:integer" dictRef="m:deletedorb" size="2">0 0</array>
            <array dataType="xsd:integer" dictRef="m:basisno" size="2">120 116</array>
         </module>
    </comment>

Template definition.

<templateList>  <template pattern="\s*Symmetry\sspecies.*" endPattern="\s*Frozen.*" endPattern2="~">    <record>\s*Symmetry\sspecies{1_20I,m:symserial}</record>    <record>{1_20A,m:symlabel}</record>
        </template>  <template pattern="\s*Frozen\sorbitals.*" endPattern=".*" endPattern2="~">    <record>\s*Frozen\sorbitals{1_20I,m:frozenorb}</record>
        </template>  <template pattern="\s*Occupied\sorbitals.*" endPattern=".*" endPattern2="~">    <record>\s*Occupied\sorbitals{1_20I,m:occuporb}</record>
        </template>  <template pattern="\s*Inactive\sorbitals.*" endPattern=".*" endPattern2="~">    <record>\s*Inactive\sorbitals{1_20I,m:inactiveorb}</record>
        </template>  <template pattern="\s*Active\sorbitals.*" endPattern=".*" endPattern2="~">    <record>\s*Active\sorbitals{1_20I,m:activeorb}</record>
        </template>  <template pattern="\s*RAS1\sorbitals.*" endPattern="\s*Secondary.*">    <record>\s*RAS1\sorbitals{1_20I,m:ras1orb}</record>    <record>\s*RAS2\sorbitals{1_20I,m:ras2orb}</record>    <record>\s*RAS3\sorbitals{1_20I,m:ras3orv}</record>
        </template>  <template pattern="\s*Secondary\sorbitals.*" endPattern=".*" endPattern2="~">    <record>\s*Secondary\sorbitals{1_20I,m:secondaryorb}</record>
        </template>  <template pattern="\s*Deleted\sorbitals.*" endPattern=".*" endPattern2="~">    <record>\s*Deleted\sorbitals{1_20I,m:deletedorb}</record>
        </template>  <template pattern="\s*Number\sof\sbasis\sfunctions.*" endPattern=".*" endPattern2="~">    <record>\s*Number\sof\sbasis\sfunctions{1_20I,m:basisno}</record>
        </template>  <template pattern="\s*Total\snumber\sof\sorbitals.*" endPattern=".*" endPattern2="~">    <record>\s*Total\snumber\sof\sorbitals{1_20I,m:orbno}</record>
        </template>  <template id="aufbau" pattern="\s*Aufbau.*" endPattern="\s*Temperature.*" endPattern2="~" endOffset="1">    <record>\s*Aufbau{1_20I,m:aufbau}</record>    <record>\s*Start\stemperature\s*={F,m:tempstart}</record>    <record>\s*End\stemperature\s*={F,m:tempend}</record>    <record>\s*Temperature\sFactor\s*={F,m:tempfactor}</record>    <transform process="pullup" xpath=".//cml:scalar" />    <transform process="pullup" xpath=".//cml:array" />    <transform process="delete" xpath=".//cml:list" />
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:array" repeat="2" />
<transform process="delete" xpath=".//cml:module[not(@cmlx:templateRef='aufbau')]" />