l502

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

 1<comment class="example.output.raw" id="l502">
 2    <module cmlx:templateRef="l502.cycle">
 3
 4      <list cmlx:templateRef="cycle">
 5        <list>
 6          <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
 7          <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
 8          <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
 9        </list>
10      </list>
11      <module cmlx:lineCount="1" cmlx:templateRef="l502.e">
12        <list cmlx:templateRef="l502.e">
13          <scalar dataType="xsd:double" dictRef="g:l502.e">-416.922513179685</scalar>
14        </list>
15      </module> Cycle 2 Pass 1 IDiag 1:
16      <module cmlx:lineCount="1" cmlx:templateRef="l502.ediff">
17        <list cmlx:templateRef="l502.ediff">
18          <list>
19            <scalar dataType="xsd:double" dictRef="g:l502.e">-271.638809156166</scalar>
20            <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.3827246E-5</scalar>
21          </list>
22        </list>
23      </module>
24    </module>
25  </comment>

Template definition

 1<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>
 2    </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>
 3    </template>
 4  </templateList>
 5<transform process="pullup" xpath=".//cml:scalar[@dictRef='g:l502.type']" repeat="2" />
 6<transform process="delete" xpath=".//cml:list[count(*)=0]" />
 7<transform process="delete" xpath=".//cml:module[count(*)=0]" />
 8<templateList>  <xi:include href="l502/l502.cycle.xml" />  <xi:include href="l502/l502.footer.xml" />
 9  </templateList>
10<record id="l502" repeat="*">{X,g:l502}</record>
11<transform process="delete" xpath="parent::cml:module[@cmlx:templateRef='job'][exists(.//cml:module[@cmlx:templateRef='l103'])]/cml:module[@cmlx:templateRef='l502' ][position() != last()]" />