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
1<comment class="example.output" id="scf">
2 <module cmlx:lineCount="162" cmlx:templateRef="scf">
3 <scalar dataType="xsd:string" dictRef="cc:scfConverged">SCF CONVERGED</scalar>
4 </module>
5 </comment>
Template definition
1<templateList> <template pattern="\s*SCF\sCONVERGED.*" endPattern=".*" endOffset="0"> <record>{X,cc:scfConverged}</record>
2 </template>
3 </templateList>
4<transform process="pullup" repeat="2" xpath=".//cml:scalar" />
5<transform process="delete" xpath=".//cml:list[count(*)=0]" />
6<transform process="delete" xpath=".//cml:module[count(*)=0]" />