cchc¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | cchc |
| name | chcc module |
| pattern | \s*Cholesky\sBased\sClosed-Shell\sCCSD\scode.* |
| 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]" />