cchc

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id cchc
name chcc module
pattern \s*CholeskysB asedsClosed-ShellsCCSDscode.*
endPattern ~
xml:base modules/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.

<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.

<templateList>  <template name="e2section" pattern="\s*E2\sMP2.*" endPattern="\s*" repeat="*">    <record>\s*E2\sMP2\s*:{F,m:e2mp2energy}</record>    <record>\s*E2\sss\s*:{F,m:e2ssenergy}</record>    <record>\s*E2\sos\s*:{F,m:e2osenergy}</record>
        </template>  <template name="ccsd" pattern="\s*Final\sCCSD\senergy\sdecomposition.*" endPattern="\s*" endPattern2="~" repeat="*">    <record />    <record>\s*E1\sCCSD\senergy\s*:{F,m:e1ccsdenergy}</record>    <record>\s*E2\sCCSD\senergy\s*:{F,m:e2ccsdenergy}</record>    <record>\s*E2\sCCSD\sss\s*:{F,m:e2ccsdss}</record>    <record>\s*E2\sCCSD\sos\s*:{F,m:e2ccsdos}</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]" />