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l502.cycle ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl502.cycle
repeat*
pattern\s*Cycle .*
endPattern\s*$\s*SCF.*
endPattern2\s*Error.*$\s*SCF.*
endOffset0
xml:basel502/l502.cycle.xml

Comment ​

   Cycle   1  Pass 1  IDiag  1:
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 E= -1152.11674488931    
 DIIS: error= 2.35D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -1152.11674488931     IErMin= 1 ErrMin= 2.35D-04
 ErrMax= 2.35D-04 EMaxC= 1.00D-01 BMatC= 9.83D-05 BMatP= 9.83D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.206 Goal=   None    Shift=    0.000
 Gap=     0.095 Goal=   None    Shift=    0.000
 RMSDP=8.31D-04 MaxDP=5.06D-02              OVMax= 2.17D-03

Input ​

 Cycle   1  Pass 0  IDiag  1:
 E= -416.922513179685    
 DIIS: error= 2.67D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -416.922513179685     IErMin= 1 ErrMin= 2.67D-02
 ErrMax= 2.67D-02 EMaxC= 1.00D-01 BMatC= 3.45D-01 BMatP= 3.45D-01
 IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.238 Goal=   None    Shift=    0.000
 GapD=    0.238 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=9.59D-03 MaxDP=2.30D-01              OVMax= 2.42D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.75D-04    CP:  9.90D-01
 E= -271.638809156166     Delta-E=       -0.000013827246 Rises=F Damp=F
 DIIS: error= 1.91D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -271.638809156166     IErMin= 2 ErrMin= 1.91D-04
 ErrMax= 1.91D-04 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 1.92D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03
 Coeff-Com:  0.226D+00 0.774D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.226D+00 0.774D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=3.58D-05 MaxDP=1.35D-03 DE=-1.38D-05 OVMax= 6.41D-04

 SCF Done:

Output text ​

xml
<comment class="example.output" id="l502.basis">
<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 ​

xml
<record id="cycle" repeat="*">\s*Cycle\s*&#123;I,cc:cycle&#125;\s*Pass&#123;I,g:pass&#125;\s*IDiag&#123;I,g:idiag&#125;\:\s*</record>
<templateList>  <template id="l502.ediff" pattern="\sE\=.*Delta\-E.*" repeat="*" endPattern=".*">    <record id="l502.ediff" repeat="*">\s*E=&#123;F,g:l502.e&#125;\s+Delta\-E=&#123;F,g:l502.deltae&#125;.*</record>
    </template>  <template id="l502.e" pattern="\sE\=.*" repeat="*" endPattern=".*">    <record id="l502.e" repeat="*">\s*E=\s*&#123;F,g:l502.e&#125;\s*</record>
    </template>  <template id="l502.discard" repeat="*" pattern="\s*((Petite)|(MinBra)|(IRaf)|(DIIS)|(NSaved)|(ErrMax)|(IDIUse)|(Coeff)|(Gap)|(Damping)|(RMSDP)|(RMSU)).*" endPattern=".*">    <record id="l502.discard" repeat="*">\s*((Petite)|(MinBra)|(IRaf)|(DIIS)|(NSaved)|(ErrMax)|(IDIUse)|(Coeff)|(Gap)|(Damping)|(RMSDP)|(RMSU)).*</record>
    </template>
  </templateList>
<transform process="delete" xpath=".//*[@cmlx:templateRef='l502.discard']" />