convergence.info
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Turbomole log |
id |
convergence.info |
name |
Convergence information section |
pattern |
\s*\*{10,}\s*$\s*CONVERGENCE\sINFORMATION.* |
endPattern |
\s*\*{10,}\s* |
endOffset |
1 |
repeat |
* |
xml:base |
minimumts/convergence.info.xml |
Input
******************************************************************
CONVERGENCE INFORMATION
Converged? Value Criterion
Energy change yes 0.0000004 0.0000010
RMS of displacement yes 0.0000800 0.0005000
RMS of gradient yes 0.0000092 0.0005000
MAX displacement yes 0.0003920 0.0010000
MAX gradient yes 0.0000313 0.0010000
******************************************************************
Input
******************************************************************
CONVERGENCE INFORMATION
Converged? Value Criterion
Energy change yes 0.0000020 0.0001000
MAX geom. grad. yes 0.0008366 0.0010000
******************************************************************
Output text
1<comment class="example.output" id="convergence.info">
2 <module cmlx:lineCount="10" cmlx:templateRef="convergence.info">
3 <list cmlx:templateRef="energyChange">
4 <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
5 <scalar dataType="xsd:string" dictRef="cc:value">0.0000004</scalar>
6 <scalar dataType="xsd:string" dictRef="cc:criterion">0.0000010</scalar>
7 </list>
8 <list cmlx:templateRef="rmsDisplacement">
9 <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
10 <scalar dataType="xsd:string" dictRef="cc:value">0.0000800</scalar>
11 <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
12 </list>
13 <list cmlx:templateRef="rmsGradient">
14 <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
15 <scalar dataType="xsd:string" dictRef="cc:value">0.0000092</scalar>
16 <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
17 </list>
18 <list cmlx:templateRef="maxDisplacement">
19 <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
20 <scalar dataType="xsd:string" dictRef="cc:value">0.0003920</scalar>
21 <scalar dataType="xsd:string" dictRef="cc:criterion">0.0010000</scalar>
22 </list>
23 <list cmlx:templateRef="maxGradient">
24 <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
25 <scalar dataType="xsd:string" dictRef="cc:value">0.0000313</scalar>
26 <scalar dataType="xsd:string" dictRef="cc:criterion">0.0010000</scalar>
27 </list>
28 </module>
29 </comment>
Output text
1<comment class="example.output2" id="convergence.info">
2 <module cmlx:lineCount="7" cmlx:templateRef="convergence.info">
3 <list cmlx:templateRef="energyChange">
4 <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
5 <scalar dataType="xsd:string" dictRef="cc:value">0.0000020</scalar>
6 <scalar dataType="xsd:string" dictRef="cc:criterion">0.0001000</scalar>
7 </list>
8 <list cmlx:templateRef="maxGradient">
9 <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
10 <scalar dataType="xsd:string" dictRef="cc:value">0.0008366</scalar>
11 <scalar dataType="xsd:string" dictRef="cc:criterion">0.0010000</scalar>
12 </list>
13 </module>
14 </comment>
Template definition
1<record repeat="4" />
2<templateList> <template pattern="\s*Energy\schange.*" endPattern=".*"> <record id="energyChange">\s*Energy\schange\s*{A,cc:converged}{A,cc:value}{A,cc:criterion}</record>
3 </template> <template pattern="\s*RMS\sof\sdisplacement.*" endPattern=".*"> <record id="rmsDisplacement">\s*RMS\sof\sdisplacement\s*{A,cc:converged}{A,cc:value}{A,cc:criterion}</record>
4 </template> <template pattern="\s*RMS\sof\sgradient.*" endPattern=".*"> <record id="rmsGradient">\s*RMS\sof\sgradient\s*{A,cc:converged}{A,cc:value}{A,cc:criterion}</record>
5 </template> <template pattern="\s*MAX\sdisplacement.*" endPattern=".*"> <record id="maxDisplacement">\s*MAX\sdisplacement\s*{A,cc:converged}{A,cc:value}{A,cc:criterion}</record>
6 </template> <template pattern="\s*MAX.*(gradient|grad\.).*" endPattern=".*"> <record id="maxGradient">\s*MAX.*(?:gradient|grad\.)\s*{A,cc:converged}{A,cc:value}{A,cc:criterion}</record>
7 </template>
8 </templateList>
9<transform process="pullup" xpath=".//cml:scalar" />
10<transform process="delete" xpath=".//cml:list[count(*)=0]" />
11<transform process="delete" xpath=".//cml:list[count(*)=0]" />
12<transform process="pullup" xpath=".//cml:list" />
13<transform process="delete" xpath=".//cml:module[count(*)=0]" />