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l502-d3e20174.rst

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l502

/codes/gaussian/l502.cycle-d3e20206 /codes/gaussian/l502.footer-d3e20287

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source Gaussian log
id l502
name l502
repeat *
pattern \s*(.*)\s+shell\s+SCF:.*
endPattern \s*KE=.PE=.EE=.*
endOffset 1
xml:base l502.xml

Comment

UHF open shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on             energy=1.00D-06.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS=  1040.
Integral symmetry usage will be decided dynamically.
      111319 words used for storage of precomputed grid.
IEnd=    316322 IEndB=    316322 NGot=   6291456 MDV=   6044905
LenX=   6044905
Fock matrices will be formed incrementally for  20 cycles.

Cycle   1  Pass 1  IDiag  1:
Petite list used in FoFDir.

Input

Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on             energy=1.00D-06.

... KE= 2.703895691388D+02 PE=-1.168579154050D+03 EE= 3.570202403265D+02

Output text

<comment class="example.output.raw" id="l502">
    <module cmlx:templateRef="l502.cycle">

      <list cmlx:templateRef="cycle">
        <list>
          <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
          <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
          <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
        </list>
      </list>
      <module cmlx:lineCount="1" cmlx:templateRef="l502.e">
        <list cmlx:templateRef="l502.e">
          <scalar dataType="xsd:double" dictRef="g:l502.e">-416.922513179685</scalar>
        </list>
      </module> Cycle 2 Pass 1 IDiag 1: 
      <module cmlx:lineCount="1" cmlx:templateRef="l502.ediff">
        <list cmlx:templateRef="l502.ediff">
          <list>
            <scalar dataType="xsd:double" dictRef="g:l502.e">-271.638809156166</scalar>
            <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.3827246E-5</scalar>
          </list>
        </list>
      </module> 
    </module>
  </comment>

Template definition

<templateList>  <template id="l502.type" pattern="\s+\w+\s+\w+\s+shell\s*SCF.*" endPattern=".*" endOffset="0">    <record id="l502.type">\s+\w+\s+{A,g:l502.type}\s+.*</record> 
    </template>  <template id="l502.type" pattern="\s+\w+\s+shell\s*SCF.*" endPattern=".*" endOffset="0">    <record id="l502.type">\s+{A,g:l502.type}\s+.*</record>
    </template>
  </templateList>
<transform process="pullup" xpath=".//cml:scalar[@dictRef='g:l502.type']" repeat="2" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<templateList>  <xi:include href="l502/l502.cycle.xml" />  <xi:include href="l502/l502.footer.xml" />
  </templateList>
<record id="l502" repeat="*">{X,g:l502}</record>
<transform process="delete" xpath="parent::cml:module[@cmlx:templateRef='job'][exists(.//cml:module[@cmlx:templateRef='l103'])]/cml:module[@cmlx:templateRef='l502' ][position() != last()]" />