scf¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | ADF log |
| id | scf |
| name | SCF |
| pattern | \s*S\sC\sF\s* |
| endPattern | \s*Net\sTotal.* |
| endPattern2 | \s*$\s*={10,}+\s*$\s*\S+.*$\s*={10,}+ |
| endPattern3 | .*$\s*\*{20,}+ |
| endPattern4 | ~ |
| offset | -1 |
| endOffset | 1 |
| repeat | * |
| xml:base | computation/scf.xml |
Input
=====
S C F
=====
...
CYCLE 1
orbitals (Q,E):
---------------
A :164...203 ( 2.00 -0.2953) ( 2.00 -0.2910) ( 2.00 -0.2869) ( 2.00 -0.2855)
( 2.00 -0.2797) ( 2.00 -0.2776) ( 2.00 -0.2739) ( 2.00 -0.2730)
( 2.00 -0.2683) ( 2.00 -0.2672) ( 2.00 -0.2647) ( 2.00 -0.2554)
( 2.00 -0.2536) ( 2.00 -0.2394) ( 2.00 -0.2376) ( 2.00 -0.2313)
( 2.00 -0.2234) ( 2.00 -0.2143) ( 2.00 -0.2110) ( 2.00 -0.2057)
( 0.00 -0.1501) ( 0.00 -0.1493) ( 0.00 -0.1467) ( 0.00 -0.1444)
( 0.00 -0.1419) ( 0.00 -0.1351) ( 0.00 -0.1322) ( 0.00 -0.1282)
( 0.00 -0.1252) ( 0.00 -0.1211) ( 0.00 -0.1125) ( 0.00 -0.1074)
( 0.00 -0.1067) ( 0.00 -0.1034) ( 0.00 -0.0997) ( 0.00 -0.0945)
( 0.00 -0.0917) ( 0.00 -0.0894) ( 0.00 -0.0888) ( 0.00 -0.0869)
...
SCF CONVERGED
...
Output text
<comment class="example.output" id="scf">
<module cmlx:lineCount="162" cmlx:templateRef="scf">
<scalar dataType="xsd:string" dictRef="cc:scfConverged">SCF CONVERGED</scalar>
</module>
</comment>
Template definition
<templateList> <template pattern="\s*SCF\sCONVERGED.*" endPattern=".*" endOffset="0"> <record>{X,cc:scfConverged}</record>
</template>
</templateList>
<transform process="pullup" repeat="2" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />