orbital.energies.spin.zora

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source ADF log
id orbital.energies.spin.zora
name Scaled ZORA Orbital Energies, per Irrep and Spin
pattern \s*\*{5}\sSPIN&# 92;s1\s\*{5}$\s*$\s*Scaled\sZORA\sOrbital\sEnergies,\sper\sIrrep\sand\sSpin.*
endPattern \s*$((?!Scaled).)*$\s*={1,10}.*
endPattern2 \s*Orbital\sEnergies.*
endPattern3 ~
endOffset 0
repeat *
xml:base results/orbital.energies.spin.zora.xml
Input
                                  ***** SPIN 1 *****

Scaled ZORA Orbital Energies, per Irrep and Spin:
=================================================
                       Occup              E (au)              E (eV)       Diff (eV) with prev. cycle
                       -----      --------------------        ------       --------------------------
A
            126        1.000     -0.26008646815165E+00        -7.077               1.83E-07
            127        1.000     -0.25781999029727E+00        -7.016               3.52E-07
            128        1.000     -0.25699868806828E+00        -6.993               1.06E-10
            129        1.000     -0.25595775813818E+00        -6.965               6.46E-07
            130        1.000     -0.25407143833458E+00        -6.914               2.56E-06
            131        1.000     -0.25216298624559E+00        -6.862              -1.95E-06
            132        1.000     -0.24738870719756E+00        -6.732              -2.87E-06
            133        1.000     -0.24458950993547E+00        -6.656               5.09E-07
            134        1.000     -0.23651101035863E+00        -6.436               5.84E-07
            135        1.000     -0.14436903565444E+00        -3.928               4.38E-06
            136        0.000     -0.13973721933427E+00        -3.802
            137        0.000     -0.13911236092124E+00        -3.785
            138        0.000     -0.13630424441218E+00        -3.709
            139        0.000     -0.13385012437203E+00        -3.642
            140        0.000     -0.12495039656029E+00        -3.400
            141        0.000     -0.11648915160100E+00        -3.170
            142        0.000     -0.11106588918696E+00        -3.022
            143        0.000     -0.10384602891531E+00        -2.826
            144        0.000     -0.98190357544712E-01        -2.672
            145        0.000     -0.90915193627333E-01        -2.474

HOMO :      135 A                -0.14436903565444E+00
LUMO :      136 A                -0.13973721933427E+00



                                  ***** SPIN 2 *****

Scaled ZORA Orbital Energies, per Irrep and Spin:
=================================================
                       Occup              E (au)              E (eV)       Diff (eV) with prev. cycle
                       -----      --------------------        ------       --------------------------
A
            124        1.000     -0.26151756635197E+00        -7.116               9.47E-07
            125        1.000     -0.25988938848734E+00        -7.072               4.85E-07
            126        1.000     -0.25782939664517E+00        -7.016               4.29E-07
            127        1.000     -0.25734050727707E+00        -7.003               5.32E-07
            128        1.000     -0.25603072257653E+00        -6.967               4.93E-08
            129        1.000     -0.25493051104018E+00        -6.937               2.75E-07
            130        1.000     -0.25187079680692E+00        -6.854              -2.00E-06
            131        1.000     -0.24765626939943E+00        -6.739              -1.91E-06
            132        1.000     -0.24443397178525E+00        -6.651               2.30E-06
            133        1.000     -0.23696580759681E+00        -6.448               1.38E-06
            134        0.000     -0.18136783566543E+00        -4.935
            135        0.000     -0.13725573393882E+00        -3.735
            136        0.000     -0.13385605031175E+00        -3.642
            137        0.000     -0.12917729410767E+00        -3.515
            138        0.000     -0.12206337549451E+00        -3.322
            139        0.000     -0.11625374888062E+00        -3.163
            140        0.000     -0.11091373037949E+00        -3.018
            141        0.000     -0.10502482951990E+00        -2.858
            142        0.000     -0.10124646754563E+00        -2.755
            143        0.000     -0.98090546319035E-01        -2.669

HOMO :      133 A                -0.23696580759681E+00
LUMO :      134 A                -0.18136783566543E+00



Orbital Energies, both Spins
========================================
Output text
<comment class="example.output" id="orbital.energies.spin.zora">
        <module cmlx:templateRef="orbital.energies.spin.zora">
             <list cmlx:templateRef="energies" dictRef="energies">
               <array dataType="xsd:integer" dictRef="cc:serial" size="40">126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143</array>
               <array dataType="xsd:double" dictRef="cc:occup" size="40">1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
               <array dataType="xsd:double" dictRef="cc:energy" size="40" units="nonsi:electronvolt">-7.077 -7.016 -6.993 -6.965 -6.914 -6.862 -6.732 -6.656 -6.436 -3.928 -3.802 -3.785 -3.709 -3.642 -3.400 -3.170 -3.022 -2.826 -2.672 -2.474 -7.116 -7.072 -7.016 -7.003 -6.967 -6.937 -6.854 -6.739 -6.651 -6.448 -4.935 -3.735 -3.642 -3.515 -3.322 -3.163 -3.018 -2.858 -2.755 -2.669</array>
               <array dataType="xsd:string" dictRef="cc:irrep" size="40">A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A</array>
               <array dataType="xsd:string" dictRef="cc:spin" size="40">A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B</array>
             </list>
        </module>
    </comment>
Template definition
<templateList>  <template id="spin" name="spin section" pattern="\s*\*{5}\sSPIN\s.*\s\*{5}.*" endPattern="\s*LUMO.*" endPattern2="~" repeat="*">    <record>\s*\*{5}\sSPIN\s{A,cc:spin}\s\*{5}.*</record>    <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:spin' and text()='1']" value="A" />    <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:spin' and text()='2']" value="B" />    <record repeat="5" />    <templateList>      <template id="section" pattern="\s*\S+\s*" endPattern="\s*\S+\s*" endPattern2="~" endOffset="0" repeat="*">        <record>{A,cc:irrep}</record>        <record repeat="*">{I,cc:serial}{F,cc:occup}\s+\S+\s+{F,cc:energy}.*</record>        <transform process="addChild" xpath="./cml:list/cml:list" elementName="cml:scalar" dictRef="cc:irrep" />        <transform process="addAttribute" xpath=".//cml:scalar[@dictRef='cc:irrep']" name="dataType" value="xsd:string" />        <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:irrep']" value="$string(ancestor::cml:module[@cmlx:templateRef='section']//cml:scalar[@dictRef='cc:irrep' and text() != ''])" />        <transform process="addChild" xpath="./cml:list/cml:list" elementName="cml:scalar" dictRef="cc:spin" />        <transform process="addAttribute" xpath=".//cml:scalar[@dictRef='cc:spin']" name="dataType" value="xsd:string" />        <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:spin']" value="$string(ancestor::cml:module[@cmlx:templateRef='spin']//cml:scalar[@dictRef='cc:spin'])" />        <transform process="delete" xpath="./ancestor::cml:module[@cmlx:templateRef='spin']/cml:list/cml:scalar[@dictRef='cc:spin']" />
                    </template>
                </templateList>    <transform process="delete" xpath=".//cml:module[@cmlx:templateRef='section']/cml:list/cml:scalar" />
            </template>
        </templateList>
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:serial']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:spin']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:occup']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:energy']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:irrep']" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:energy']" value="nonsi:electronvolt" />
<transform process="move" xpath=".//cml:array" to="." />
<transform process="addChild" xpath="." elementName="cml:list" dictRef="energies" />
<transform process="addAttribute" xpath="./cml:list[@dictRef='energies']" name="cmlx:templateRef" value="energies" />
<transform process="move" xpath=".//cml:array" to=".//cml:list[@dictRef='energies']" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module" />