orbital.energies.spin.zora ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
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\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 ​
xml
<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 ​
xml
<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" />