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scf-d3e2533.rst

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scf

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
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]" />