triplesCorr

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id triplesCorr
pattern \s*- {15,}$s*.*TRIPLESsCORRECTION.*
endPattern \s*$s*-{15,}
endPattern2 ~
endOffset 1
xml:base ci/triplescorr.xml

Input.

-------------------------------------------
DLPNO BASED TRIPLES CORRECTION
-------------------------------------------

Singles multiplier          ...  1.000000
TCutTNO                     ... 1.000e-09
TCutMP2Pairs                ... 1.000e-05
TCutDOStrong                ... 2.000e-03
TCutMKNStrong               ... 1.000e-02
TCutDOWeak                  ... 4.000e-03
TCutMKNWeak                 ... 1.000e-01
NTCutTNO                    ... 1

Number of Triples that are to be computed         ...     31456

 . . . . . . . . .
10% done
20% done
30% done
40% done
50% done
60% done
70% done
          Batch   1   done (   1154.027 sec)
 . . . . . . . . .
80% done
90% done
          Batch   2   done (    368.031 sec)

Triples-Correction TCutTNO=   1.000e-09 (NWeakPairs = 0  1  2  3)  -0.155463563388   -0.002401607160    0.000000000000    0.000000000000
Triples-Correction  -0.157865170548

Triples timings:
Total time                      ...  1587.163 sec

Triples List generation         ...     0.000 sec
TNO generation                  ...    65.019 sec
Pair density generation         ...     0.057 sec
Look up tables                  ...     0.044 sec
Generating 3-index integrals    ...   801.547 sec
Make 4-ind.int. from 3-ind.int  ...     0.979 sec
Projecting amplitudes (D + S)   ...   553.540 sec
Sorting integrals for spin cases...    25.415 sec
Calculate W0/W1                 ...   117.194 sec
Energy contr. (sum over a,b,c)  ...    23.306 sec

Everything after 3-index        ...   763.910 sec

Energy contribution AAA         ...    15.688 sec
Energy contribution AAB         ...    73.308 sec
Energy contribution ABB         ...    67.016 sec
Energy contribution BBB         ...     9.925 sec
prep                ...     0.711 sec
makeTTNO            ...   545.242 sec
copyij              ...     0.057 sec
copyil              ...     1.732 sec
transposeij         ...     0.039 sec
newMatInDoubleProj  ...     9.500 sec
BlasInDoubleProj    ...   365.913 sec
ProjSingles         ...     5.031 sec
ProjDoubles         ...   548.509 sec
overall Doubles for projection      ... 116222
used Doubles for projection         ... 2319687


Number of Triples   (0, 1, 2, 3 weak pairs; overall):  15736   10260       0       0  ( 25996)
Number of Atoms     (0, 1, 2, 3 weak pairs; overall):   15.7    14.1     0.0     0.0  (    30)
Number of PAOs      (0, 1, 2, 3 weak pairs; overall):  395.4   380.1     0.0     0.0  (   630)
Number of AuxFcns   (0, 1, 2, 3 weak pairs; overall):  484.4   402.6     0.0     0.0  (  1548)
Number of TNOs (0, 1, 2, 3 weak pairs         ):   87.2    60.9     0.0     0.0
Aver. Number of NTNO, Atoms, PAOs, AuxFcns / Triples:  25996    76.8    15.0   389.4   452.1

Triples Correction (T)                     ...     -0.157865171
    alpha-alpha-alpha ... -0.004810725 (  3.0%)
    alpha-alpha-beta  ... -0.073782680 ( 46.7%)
    alpha-beta -beta  ... -0.073934126 ( 46.8%)
    beta -beta -beta  ... -0.005337640 (  3.4%)
Final correlation energy                   ...     -3.519525280
E(CCSD)                                    ...   -898.784353171
E(CCSD(T))                                 ...   -898.942218341

Output text.

<comment class="example.output" id="triplesCorr">
        <module cmlx:templateRef="triplesCorr">
           <scalar dataType="xsd:double" dictRef="o:tripCorr" units="nonsi:hartree">-0.019986933</scalar>
           <scalar dataType="xsd:double" dictRef="o:finCorrEner" units="nonsi:hartree">-0.685813096</scalar>
           <scalar dataType="xsd:double" dictRef="o:ccsdEner" units="nonsi:hartree">-228.301709575</scalar>
           <scalar dataType="xsd:double" dictRef="o:ccsdtEner" units="nonsi:hartree">-228.321696508</scalar>
        </module>
    </comment>

Template definition.

<record repeat="1">.*</record>
<record>\s*{X,o:corrType}\sTRIPLES\sCORRECTION.*</record>
<transform process="pullup" xpath=".//cml:scalar" repeat="1" />
<templateList>  <template pattern="\s*Triples\sCorrection.*" endPattern="\s*" endPattern2="~">    <record>\s*Triples\sCorrection\s\(T\)\s*\.\.\.{F,o:tripCorr}</record>    <record repeat="*">\s.*(alpha|beta).*</record>    <record>\s*Final\scorrelation\senergy\s*\.\.\.{F,o:finCorrEner}</record>    <record>\s*E\(CCSD\)\s*\.\.\.{F,o:ccsdEner}</record>    <record>\s*E\(CCSD\(T\)\)\s*\.\.\.{F,o:ccsdtEner}</record>    <transform process="pullup" xpath=".//cml:scalar" repeat="2" />    <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
        </template>
    </templateList>
<transform process="delete" xpath=".//cml:module" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />