opt¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | GRRM log |
| id | opt |
| pattern | OPTOPTOPT.* |
| endPattern | =====.* |
| xml:base | opt.xml |
Input
OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO
# ITR. 0
C 0.000000000000 0.000000000000 0.000000000000
O 1.200000000000 0.000000000000 0.000000000000
H -0.500000000000 1.000000000000 0.000000000000
H -0.500000000000 -1.000000000000 0.000000000000
Item Value Threshold
ENERGY -114.411340148425 ( 0.000000000000 : 0.000000000000)
Spin(**2) 0.000000000000
LAMDA -0.044086028537
TRUST RADII 0.100000000000
STEP RADII 0.099999772863
Maximum Force 0.060160801264 0.000060000000
RMS Force 0.027342505434 0.000040000000
Maximum Displacement 0.041995124706 0.000300000000
RMS Displacement 0.028867447891 0.000200000000
NORMAL MODE EIGENVALUE : N_MODE = 6
0.127182496 0.172800300 0.222172473 0.382188000 0.873986295
1.804155953
# ITR. 1
C 0.041995124706 -0.000000000000 0.000000000000
O 1.240611085149 -0.000000000000 0.000000000000
H -0.541303104928 0.960155233197 0.000000000000
H -0.541303104928 -0.960155233197 0.000000000000
Item Value Threshold
ENERGY -114.415281650643 ( 0.000000000000 : 0.000000000000)
Spin(**2) 0.000000000000
LAMDA -0.000438194998
TRUST RADII 0.299999318587
STEP RADII 0.030670409747
Maximum Force 0.014223663897 0.000060000000
RMS Force 0.005975118658 0.000040000000
Maximum Displacement 0.015360034330 0.000300000000
RMS Displacement 0.008853784662 0.000200000000
NORMAL MODE EIGENVALUE : N_MODE = 6
0.129460642 0.172928531 0.222530463 0.389774177 0.873454815
1.815713072
# ITR. 2
C 0.052372084277 -0.000000000000 -0.000000000000
O 1.251877081287 -0.000000000000 -0.000000000000
H -0.552124582782 0.944795198867 0.000000000000
H -0.552124582782 -0.944795198867 -0.000000000000
Item Value Threshold
ENERGY -114.415497750428 ( 0.000000000000 : 0.000000000000)
Spin(**2) 0.000000000000
LAMDA -0.000000942648
TRUST RADII 0.092011229241
STEP RADII 0.000763328126
Maximum Force 0.001085693332 0.000060000000
RMS Force 0.000579095912 0.000040000000
Maximum Displacement 0.000460488138 0.000300000000
RMS Displacement 0.000220353850 0.000200000000
NORMAL MODE EIGENVALUE : N_MODE = 6
0.131638656 0.172870054 0.222531346 0.396090889 0.872938732
1.819986160
# ITR. 3
C 0.051911596139 -0.000000000000 0.000000000000
O 1.251598064141 0.000000000000 -0.000000000000
H -0.551754830140 0.944696873126 -0.000000000000
H -0.551754830140 -0.944696873126 -0.000000000000
Item Value Threshold
ENERGY -114.415498155971 ( 0.000000000000 : 0.000000000000)
Spin(**2) 0.000000000000
LAMDA -0.000000317202
TRUST RADII 0.010000000000
STEP RADII 0.000010525342
Maximum Force 0.000038304881 0.000060000000
RMS Force 0.000015729923 0.000040000000
Maximum Displacement 0.000007220466 0.000469913999
RMS Displacement 0.000003038404 0.000313276000
NORMAL MODE EIGENVALUE : N_MODE = 6
0.132095091 0.172870422 0.222531963 0.394282898 0.872956860
1.851748547
=========================================================================
Output text
<comment class="example.output" id="opt">
<module cmlx:templateRef="opt">
<module cmlx:templateRef="geometry.cycle">
<scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">0</scalar>
<module cmlx:templateRef="molecule">
<molecule cmlx:templateRef="atom" id="molecule">
<atomArray>
<atom elementType="C" id="a1" x3="0.0000" y3="0.0000" z3="0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="O" id="a2" x3="1.2000" y3="0.0000" z3="0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
</atom>
<atom elementType="H" id="a3" x3="-0.5000" y3="1.0000" z3="0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a4" x3="-0.5000" y3="-1.0000" z3="0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="S" />
<bond atomRefs2="a1 a3" order="S" />
<bond atomRefs2="a1 a4" order="S" />
</bondArray>
<formula concise="CH2O">
<atomArray count="1 2 1" elementType="C H O" />
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">28.0101</scalar>
</property>
</molecule>
</module>
<scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-114.411340148425</scalar>
<scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.060160801264 0.027342505434 0.041995124706 0.028867447891</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
<array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="6">0.127182496 0.172800300 0.222172473 0.382188000 0.873986295 1.804155953</array>
</module>
<module cmlx:templateRef="geometry.cycle">
<scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
<module cmlx:templateRef="molecule">
<molecule cmlx:templateRef="atom" id="molecule">
<atomArray>
<atom elementType="C" id="a1" x3="0.04199512" y3="-0.0000" z3="0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="O" id="a2" x3="1.24061109" y3="-0.0000" z3="0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
</atom>
<atom elementType="H" id="a3" x3="-0.5413031" y3="0.96015523" z3="0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a4" x3="-0.5413031" y3="-0.96015523" z3="0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="S" />
<bond atomRefs2="a1 a3" order="S" />
<bond atomRefs2="a1 a4" order="S" />
</bondArray>
<formula concise="CH2O">
<atomArray count="1 2 1" elementType="C H O" />
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">28.0101</scalar>
</property>
</molecule>
</module>
<scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-114.415281650643</scalar>
<scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.014223663897 0.005975118658 0.015360034330 0.008853784662</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
<array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="6">0.129460642 0.172928531 0.222530463 0.389774177 0.873454815 1.815713072</array>
</module>
<module cmlx:templateRef="geometry.cycle">
<scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
<module cmlx:templateRef="molecule">
<molecule cmlx:templateRef="atom" id="molecule">
<atomArray>
<atom elementType="C" id="a1" x3="0.05237208" y3="-0.0000" z3="-0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="O" id="a2" x3="1.25187708" y3="-0.0000" z3="-0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
</atom>
<atom elementType="H" id="a3" x3="-0.55212458" y3="0.9447952" z3="0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a4" x3="-0.55212458" y3="-0.9447952" z3="-0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="S" />
<bond atomRefs2="a1 a3" order="S" />
<bond atomRefs2="a1 a4" order="S" />
</bondArray>
<formula concise="CH2O">
<atomArray count="1 2 1" elementType="C H O" />
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">28.0101</scalar>
</property>
</molecule>
</module>
<scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-114.415497750428</scalar>
<scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.001085693332 0.000579095912 0.000460488138 0.000220353850</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
<array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="6">0.131638656 0.172870054 0.222531346 0.396090889 0.872938732 1.819986160</array>
</module>
<module cmlx:templateRef="geometry.cycle">
<scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
<module cmlx:templateRef="molecule">
<molecule cmlx:templateRef="atom" id="molecule">
<atomArray>
<atom elementType="C" id="a1" x3="0.0519116" y3="-0.0000" z3="0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="O" id="a2" x3="1.25159806" y3="0.0000" z3="-0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
</atom>
<atom elementType="H" id="a3" x3="-0.55175483" y3="0.94469687" z3="-0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a4" x3="-0.55175483" y3="-0.94469687" z3="-0.0000">
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="S" />
<bond atomRefs2="a1 a3" order="S" />
<bond atomRefs2="a1 a4" order="S" />
</bondArray>
<formula concise="CH2O">
<atomArray count="1 2 1" elementType="C H O" />
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">28.0101</scalar>
</property>
</molecule>
</module>
<scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-114.415498155971</scalar>
<scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000038304881 0.000015729923 0.000007220466 0.000003038404</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000469913999 0.000313276000</array>
<array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="6">0.132095091 0.172870422 0.222531963 0.394282898 0.872956860 1.851748547</array>
</module>
</module>
</comment>
Template definition
<templateList> <template id="geometry.cycle" pattern="# ITR.*" endPattern="# ITR.*" endPattern2="==========.*" endPattern3="~" repeat="*"> <template id="iter" pattern=".*" endPattern=".*"> <record id="iter"># ITR.\s+{I,cc:cycleNumber}</record> <transform process="pullupSingleton" xpath="./cml:list" />
</template> <template id="molecule" pattern="[A-Za-z]{1,2}\s+.*" endPattern="\s+Item\s+Value\s+Threshold.*" repeat="*"> <record makeArray="true" repeat="*" id="atom">\s*{A,compchem:elementType}\s*{F,compchem:x3}\s*{F,compchem:y3}\s*{F,compchem:z3}\s*
</record> <transform process="createMolecule" xpath="./cml:list[@cmlx:templateRef='atom']/cml:array" id="molecule" /> <transform process="pullupSingleton" xpath="./cml:list" /> <record id="null" repeat="1" />
</template> <template id="energy" pattern="\s*ENERGY.*" endPattern=".*"> <record id="energy">\s+ENERGY\s+{F,cc:energy}\s+\(.*\)</record> <transform process="pullupSingleton" xpath="./cml:list" />
</template> <template id="spinsqr" pattern="\s*Spin\(\*\*2\).*" endPattern=".*"> <record id="spinsqr">\s*Spin\(\*\*2\)\s*{F,cc:s2}\s*</record> <transform process="pullupSingleton" xpath="./cml:list" />
</template> <template id="convergence" pattern="\s+Maximum\s+Force.*" endPattern="\s+RMS\s+Displacement.*" endOffset="1"> <record id="row" repeat="*" makeArray="true">\s*{X,g:item}\s+{F,g:value}{F,g:threshold}\s*
</record> <transform process="moveRelative" xpath="./cml:list/cml:array[@dictRef]" to="./ancestor::cml:module[@cmlx:templateRef='convergence']" /> <transform process="delete" xpath="(./cml:list[@cmlx:templateRef='row'])" /> <transform process="pullupSingleton" xpath="./cml:list" /> <transform process="setValue" xpath=".//cml:array[@dictRef='g:item']" value="$string(replace(replace(./text(), '^\||\|$', ''), '\s+', ' '))" />
</template> <template id="eigenvals" pattern="NORMAL MODE EIGENVALUE.*" offset="1" endPattern="~"> <record id="normal-mode-eigvals" makeArray="true" repeat="*">\s+{1_5F,cc:eigenval}</record> <transform process="pullupSingleton" xpath="./cml:list" />
</template> <transform process="pullup" xpath="./cml:module/cml:scalar" /> <transform process="pullup" xpath="./cml:module/cml:array" /> <transform process="delete" xpath="(//cml:list[@cmlx:templateRef='null'])" /> <transform process="delete" xpath=".//cml:module[count(*)=0]" /> <transform process="pullupSingleton" xpath="./cml:list" /> <transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:energy']" value="nonsi:hartree" />
</template>
</templateList>