scf

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
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]" />