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cchc ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceMOLCAS log
idcchc
namechcc module
pattern\s*Cholesky\sBased\sClosed-Shell\sCCSD\scode.*
endPattern~
xml:basemodules/chcc/chcc.xml

Input ​

     Cholesky Based Closed-Shell CCSD code
 
 ---------------------------------------------------
 Frozen Orbitals                   :         0
 Occupied Orbitals                 :        16
 Virtual Orbitals                  :       160
 Total number of Cholesky Vectors  :      1357
 ---------------------------------------------------
 Large Virtual Segmentation        :      auto
 Small Vectors Segmentation        :      auto
 Cholesky Vectors Segmentation     :       200
 ---------------------------------------------------
 Generate Scratch Files?                :  Yes
 Precalculate (1) / On-the-Fly (0) Alg. :    1
 3 and 4-ext. MO integrals distribute?  :    1
 Parallel Join of varios MO integrals   :    2
 ---------------------------------------------------
 Convergence Threshold             :  0.10E-05
 Maximum number of Iterations      :        40
 ---------------------------------------------------
 Lun Number for Aux. Matrixes      :        13
 BLAS/FTN Matrix Handling          :         1
 Start from RstFil ?               :        No 
 Print level                       :         1
 ---------------------------------------------------
 
 
 ===============================
 Autogenerating segmentation
 Nprocs:        1
 
 
 
 Final segmentation (Large/Small/Cholesky):    2   1     200
 ===============================
 
 Real Allocated Memory :     152714161 in r*8 Words,   1165.1 Mb,  1.1 Gb
 
 E2 MP2    : -0.850108626454
 E2 ss     : -0.212512792120
 E2 os     : -0.637595834334
 
  V4 ints compressing factor:    5.75256660533966     
  Generation of integrals (Reord) done
 
 
 ------------------------
 Starting CCSD iterations
 ------------------------
 
                   CCSD Energy      Difference
 
 Iteration :   1 -0.838206611293
 Iteration :   2 -0.863743766400  0.025537155107
 Iteration :   3 -0.861571648135 -0.002172118265
 Iteration :   4 -0.864647450361  0.003075802226
 Iteration :   5 -0.864238124718 -0.000409325644
 Iteration :   6 -0.864824405182  0.000586280465
 Iteration :   7 -0.864740719950 -0.000083685232
 Iteration :   8 -0.864872347210  0.000131627260
 Iteration :   9 -0.864856318569 -0.000016028641
 Iteration :  10 -0.864888363719  0.000032045150
 Iteration :  11 -0.864885844879 -0.000002518841
 Iteration :  12 -0.864894123883  0.000008279004
 Iteration :  13 -0.864893966889 -0.000000156994
 
  Final CCSD energy decomposition
 E1 CCSD energy :  0.000000000000
 E2 CCSD energy : -0.864893966889
 E2 CCSD ss     : -0.189760791604
 E2 CCSD os     : -0.675133175284

Output text ​

xml
<comment class="example.output" id="e2section">
        <module cmlx:templateRef="cchc">
            <scalar dataType="xsd:double" dictRef="m:e2mp2energy">-0.850108626454</scalar>
            <scalar dataType="xsd:double" dictRef="m:e2ssenergy">-0.212512792120</scalar>
            <scalar dataType="xsd:double" dictRef="m:e2osenergy">-0.637595834334</scalar>
            <scalar dataType="xsd:double" dictRef="m:e1ccsdenergy">0.000000000000</scalar>
            <scalar dataType="xsd:double" dictRef="m:e2ccsdenergy">-0.864893966889</scalar>
            <scalar dataType="xsd:double" dictRef="m:e2ccsdss">-0.189760791604</scalar>
            <scalar dataType="xsd:double" dictRef="m:e2ccsdos">-0.675133175284</scalar>
         </module>
    </comment>

Template definition ​

xml
<templateList>  <template name="e2section" pattern="\s*E2\sMP2.*" endPattern="\s*" repeat="*">    <record>\s*E2\sMP2\s*:&#123;F,m:e2mp2energy&#125;</record>    <record>\s*E2\sss\s*:&#123;F,m:e2ssenergy&#125;</record>    <record>\s*E2\sos\s*:&#123;F,m:e2osenergy&#125;</record>
        </template>  <template name="ccsd" pattern="\s*Final\sCCSD\senergy\sdecomposition.*" endPattern="\s*" endPattern2="~" repeat="*">    <record />    <record>\s*E1\sCCSD\senergy\s*:&#123;F,m:e1ccsdenergy&#125;</record>    <record>\s*E2\sCCSD\senergy\s*:&#123;F,m:e2ccsdenergy&#125;</record>    <record>\s*E2\sCCSD\sss\s*:&#123;F,m:e2ccsdss&#125;</record>    <record>\s*E2\sCCSD\sos\s*:&#123;F,m:e2ccsdos&#125;</record>
        </template>       
    </templateList>
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:module[count(*) = 0]" />