multicaspt2 ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
Template attributes ​
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | multicaspt2 |
| name | Multi-state caspt2 sections |
| pattern | \s*MULTI-STATE\sCASPT2\sSECTION.* |
| endPattern | \s*\*{20,}.* |
| repeat | * |
| xml:base | modules/caspt2/multicaspt2.xml |
Input ​
MULTI-STATE CASPT2 SECTION
--------------------------------------------------------------------------------
Output diagonal energies have been shifted. Add -2189.00000000000
Effective Hamiltonian matrix (Symmetric):
1 2 3 4 5
1 -0.95924664
2 -0.00029180 -0.95546752
3 -0.00018887 -0.00012086 -0.95190023
4 0.00002403 0.00021317 0.00005831 -0.91308010
5 -0.00066584 0.00017263 -0.00583328 -0.00020086 -0.90919311
6 -0.00022470 -0.00425668 -0.00067317 0.00142680 0.00081104
7 -0.00275248 -0.00185426 -0.00070732 0.00069866 0.00061499
8 -0.00153172 0.00139802 0.00022494 -0.00056091 0.00001442
9 -0.00382876 0.00069748 0.00019030 0.00035112 0.00044072
10 -0.00091129 -0.00179997 0.00028100 0.00000536 0.00144478
11 0.00008973 -0.00211666 0.00012593 0.00004666 -0.00282182
12 -0.00065849 -0.00038632 -0.00038650 -0.00055712 0.00001588
13 -0.00024421 0.00094751 0.00000415 -0.00010243 0.00034155
6 7 8 9 10
6 -0.90049562
7 -0.00137587 -0.90261299
8 0.00322702 -0.00364490 -0.90199874
9 0.00054740 0.00171405 0.00220185 -0.88680543
10 0.00119814 0.00055954 0.00021542 0.00056434 -0.88780355
11 0.00013823 -0.00135117 -0.00065158 0.00159921 -0.00342043
12 0.00056467 -0.00076122 -0.00033970 0.00033176 0.00007268
13 0.00265919 -0.00297161 0.00413949 0.00029605 0.00032038
11 12 13
11 -0.88596502
12 0.00024187 -0.89400080
13 0.00044418 -0.00082835 -0.88396600
Energies and eigenvectors:
-2189.95968493 -2189.95602343 -2189.95268620 -2189.91338192 -2189.90892385
-0.99160913 0.09601181 0.03887011 -0.00142409 -0.00543199
-0.09316903 -0.98932961 0.04755202 -0.02198437 0.01151394
-0.04119058 -0.04286650 -0.98912899 0.00671068 -0.12893482
0.00192938 0.00828509 0.00084772 -0.98356919 -0.09448026
-0.01603572 0.00006375 -0.13248123 -0.07565259 0.97123017
-0.00968582 -0.07878736 -0.00733349 0.13127581 -0.09110553
-0.05174689 -0.03050501 -0.00883803 0.05171791 -0.08575323
-0.02464604 0.02920754 0.00380146 -0.07124628 0.01664260
-0.04875067 0.01670576 0.00565990 0.01547584 -0.01763263
-0.01350697 -0.02489397 0.00914829 -0.00532823 -0.03751129
-0.00268065 -0.03176705 -0.00205108 -0.00894075 0.11345011
-0.01111120 -0.00458871 -0.00578169 -0.03171065 -0.01071373
-0.00215646 0.01350517 -0.00024895 0.00067636 -0.01909555
-2189.90667757 -2189.90216932 -2189.89844148 -2189.89385917 -2189.89059234
0.04368698 -0.01873721 0.00957111 0.00432223 0.00997741
-0.00774591 -0.08050600 -0.02346594 0.00538200 -0.04905455
0.00511363 -0.03441248 -0.00043137 0.00790060 0.00650564
0.05153062 0.13854382 0.02851916 0.02642700 0.00013591
-0.00731073 0.12669155 0.00745980 -0.01158461 -0.03886290
0.20457025 0.68881049 0.62643628 -0.11906878 0.07480076
-0.63764926 0.59406481 -0.40171214 0.12225045 -0.04809125
-0.71793279 -0.33404626 0.53411316 -0.05752906 -0.06652196
0.14396326 -0.05114109 -0.04898119 0.02314198 -0.28551437
-0.00279859 -0.09275066 -0.05582917 0.06747373 0.74671332
-0.07898466 0.02501944 -0.01818858 0.06945678 0.57970840
-0.06298349 0.00605909 -0.16546853 -0.97810328 0.07472637
0.02201446 0.07679687 -0.35523221 0.00516527 -0.05350930
-2189.88591587 -2189.88271763 -2189.88146204
0.05802649 0.00345258 0.01010881
0.00688199 -0.00651217 -0.00724033
0.00087824 0.00999883 -0.00209072
-0.01513434 0.00120207 0.00010627
-0.03701957 -0.11831531 0.00262337
-0.03852081 -0.06285315 -0.18485996
-0.12693557 -0.02243452 0.17756441
-0.06388651 -0.05660409 -0.25663299
-0.91398371 0.15252480 -0.17417753
-0.31870190 -0.56763760 0.00586773
-0.03204907 0.77915780 -0.17272268
-0.05201963 0.02861890 0.03902695
0.18065716 -0.15749827 -0.89807730
THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR
COMBINATIONS, GIVEN BY THE EIGENVECTORS.
A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED.
********************************************************************************
Input ​
********************************************************************************
MULTI-STATE CASPT2 SECTION
--------------------------------------------------------------------------------
Output diagonal energies have been shifted. Add -741.000000000000
Effective Hamiltonian matrix (Symmetric):
1 2 3 4 5
1 -0.15945227
2 0.00142922 0.03836877
3 0.00148404 -0.01134618 0.02239270
4 -0.00060037 0.00417400 0.00094443 0.08247087
5 -0.00035465 0.00853446 -0.00016769 -0.01447031 0.07653251
6 -0.00619529 -0.00220523 -0.01377546 0.00874649 -0.01871907
6
6 0.08086502
Total MS-CASPT2 energies:
:: MS-CASPT2 Root 1 Total energy: -741.15963375
:: MS-CASPT2 Root 2 Total energy: -740.98641939
:: MS-CASPT2 Root 3 Total energy: -740.96033385
:: MS-CASPT2 Root 4 Total energy: -740.93667844
:: MS-CASPT2 Root 5 Total energy: -740.92462959
:: MS-CASPT2 Root 6 Total energy: -740.89112737
Eigenvectors:
0.99961375 -0.00422420 0.01068273 0.01438919 0.01431476
-0.00752419 -0.43391149 0.81728889 -0.36213541 0.10166258
-0.00669306 -0.87608589 -0.37351594 0.25722968 0.14030238
0.00194605 0.06616268 -0.14868520 -0.25774477 0.79974157
0.00391121 0.01247138 -0.35553801 -0.71550040 0.08699198
0.02553152 -0.19910663 -0.20951378 -0.47340320 -0.56799725
0.01511382
0.04717770
0.08403982
-0.51719676
0.59490626
-0.60751725
THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR
COMBINATIONS, GIVEN BY THE EIGENVECTORS.
A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED.
********************************************************************************
Output text ​
xml
<comment class="example.output" id="multicaspt2">
<module cmlx:templateRef="multicaspt2">
<scalar dataType="xsd:double" dictRef="m:diagonalenershift">-2189.00000000000</scalar>
<module cmlx:templateRef="hamiltonianmatrix">
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="1">-0.95924664</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="2">-0.00029180 -0.95546752</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="3">-0.00018887 -0.00012086 -0.95190023</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="4">0.00002403 0.00021317 0.00005831 -0.91308010</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="5">-0.00066584 0.00017263 -0.00583328 -0.00020086 -0.90919311</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="5">-0.00022470 -0.00425668 -0.00067317 0.00142680 0.00081104</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="5">-0.00275248 -0.00185426 -0.00070732 0.00069866 0.00061499</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="5">-0.00153172 0.00139802 0.00022494 -0.00056091 0.00001442</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="5">-0.00382876 0.00069748 0.00019030 0.00035112 0.00044072</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="5">-0.00091129 -0.00179997 0.00028100 0.00000536 0.00144478</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="5">0.00008973 -0.00211666 0.00012593 0.00004666 -0.00282182</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="5">-0.00065849 -0.00038632 -0.00038650 -0.00055712 0.00001588</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="5">-0.00024421 0.00094751 0.00000415 -0.00010243 0.00034155</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="1">-0.90049562</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="2">-0.00137587 -0.90261299</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="3">0.00322702 -0.00364490 -0.90199874</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="4">0.00054740 0.00171405 0.00220185 -0.88680543</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="5">0.00119814 0.00055954 0.00021542 0.00056434 -0.88780355</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="5">0.00013823 -0.00135117 -0.00065158 0.00159921 -0.00342043</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="5">0.00056467 -0.00076122 -0.00033970 0.00033176 0.00007268</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="5">0.00265919 -0.00297161 0.00413949 0.00029605 0.00032038</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="1">-0.88596502</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="2">0.00024187 -0.89400080</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="3">0.00044418 -0.00082835 -0.88396600</array>
</module>
<module cmlx:templateRef="eigenvectors">
<array dataType="xsd:double" dictRef="m:rootenergy" size="5">-2189.95968493 -2189.95602343 -2189.95268620 -2189.91338192 -2189.90892385</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="13">-0.99160913 -0.09316903 -0.04119058 0.00192938 -0.01603572 -0.00968582 -0.05174689 -0.02464604 -0.04875067 -0.01350697 -0.00268065 -0.01111120 -0.00215646</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="13">0.09601181 -0.98932961 -0.04286650 0.00828509 0.00006375 -0.07878736 -0.03050501 0.02920754 0.01670576 -0.02489397 -0.03176705 -0.00458871 0.01350517</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="13">0.03887011 0.04755202 -0.98912899 0.00084772 -0.13248123 -0.00733349 -0.00883803 0.00380146 0.00565990 0.00914829 -0.00205108 -0.00578169 -0.00024895</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="13">-0.00142409 -0.02198437 0.00671068 -0.98356919 -0.07565259 0.13127581 0.05171791 -0.07124628 0.01547584 -0.00532823 -0.00894075 -0.03171065 0.00067636</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="13">-0.00543199 0.01151394 -0.12893482 -0.09448026 0.97123017 -0.09110553 -0.08575323 0.01664260 -0.01763263 -0.03751129 0.11345011 -0.01071373 -0.01909555</array>
<array dataType="xsd:double" dictRef="m:rootenergy" size="5">-2189.90667757 -2189.90216932 -2189.89844148 -2189.89385917 -2189.89059234</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="13">0.04368698 -0.00774591 0.00511363 0.05153062 -0.00731073 0.20457025 -0.63764926 -0.71793279 0.14396326 -0.00279859 -0.07898466 -0.06298349 0.02201446</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="13">-0.01873721 -0.08050600 -0.03441248 0.13854382 0.12669155 0.68881049 0.59406481 -0.33404626 -0.05114109 -0.09275066 0.02501944 0.00605909 0.07679687</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="13">0.00957111 -0.02346594 -0.00043137 0.02851916 0.00745980 0.62643628 -0.40171214 0.53411316 -0.04898119 -0.05582917 -0.01818858 -0.16546853 -0.35523221</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="13">0.00432223 0.00538200 0.00790060 0.02642700 -0.01158461 -0.11906878 0.12225045 -0.05752906 0.02314198 0.06747373 0.06945678 -0.97810328 0.00516527</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="13">0.00997741 -0.04905455 0.00650564 0.00013591 -0.03886290 0.07480076 -0.04809125 -0.06652196 -0.28551437 0.74671332 0.57970840 0.07472637 -0.05350930</array>
<array dataType="xsd:double" dictRef="m:rootenergy" size="3">-2189.88591587 -2189.88271763 -2189.88146204</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="13">0.05802649 0.00688199 0.00087824 -0.01513434 -0.03701957 -0.03852081 -0.12693557 -0.06388651 -0.91398371 -0.31870190 -0.03204907 -0.05201963 0.18065716</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="13">0.00345258 -0.00651217 0.00999883 0.00120207 -0.11831531 -0.06285315 -0.02243452 -0.05660409 0.15252480 -0.56763760 0.77915780 0.02861890 -0.15749827</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="13">0.01010881 -0.00724033 -0.00209072 0.00010627 0.00262337 -0.18485996 0.17756441 -0.25663299 -0.17417753 0.00586773 -0.17272268 0.03902695 -0.89807730</array>
</module>
</module>
</comment>Output text ​
xml
<comment class="example.output" id="multicaspt2_2">
<module cmlx:templateRef="multicaspt2">
<scalar dataType="xsd:double" dictRef="m:diagonalenershift">-741.000000000000</scalar>
<module cmlx:templateRef="hamiltonianmatrix">
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="1">-0.15945227</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="2">0.00142922 0.03836877</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="3">0.00148404 -0.01134618 0.02239270</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="4">-0.00060037 0.00417400 0.00094443 0.08247087</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="5">-0.00035465 0.00853446 -0.00016769 -0.01447031 0.07653251</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="5">-0.00619529 -0.00220523 -0.01377546 0.00874649 -0.01871907</array>
<array dataType="xsd:double" dictRef="cc:hamiltonian" size="1">0.08086502</array>
</module>
<module cmlx:templateRef="ms-caspt2">
<array dataType="xsd:integer" dictRef="m:root" size="6">1 2 3 4 5 6</array>
<array dataType="xsd:double" dictRef="m:mscaspt2energy" size="6">-741.15963375 -740.98641939 -740.96033385 -740.93667844 -740.92462959 -740.89112737</array>
</module>
<module cmlx:templateRef="eigenvectors">
<array dataType="xsd:double" dictRef="m:eigenvector" size="12">0.99961375 -0.00752419 -0.00669306 0.00194605 0.00391121 0.02553152 0.01511382 0.04717770 0.08403982 -0.51719676 0.59490626 -0.60751725</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="6">-0.00422420 -0.43391149 -0.87608589 0.06616268 0.01247138 -0.19910663</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="6">0.01068273 0.81728889 -0.37351594 -0.14868520 -0.35553801 -0.20951378</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="6">0.01438919 -0.36213541 0.25722968 -0.25774477 -0.71550040 -0.47340320</array>
<array dataType="xsd:double" dictRef="m:eigenvector" size="6">0.01431476 0.10166258 0.14030238 0.79974157 0.08699198 -0.56799725</array>
</module>
</module>
</comment>Template definition ​
xml
<templateList> <template pattern="\s*Output\sdiagonal\senergies\shave\sbeen\sshifted\.\sAdd.*" endPattern=".*"> <record>\s*Output\sdiagonal\senergies\shave\sbeen\sshifted\.\sAdd{F,m:diagonalenershift}</record> <transform process="pullup" xpath=".//cml:scalar[@dictRef='m:diagonalenershift']" repeat="2" />
</template> <template id="hamiltonianmatrix" pattern="\s*Effective\sHamiltonian\smatrix\s\(Symmetric\):.*" endPattern="\s*$\s*[a-zA-Z].*"> <record repeat="2" /> <templateList> <template pattern="\s{14,}[0-9].*" endPattern="\s*" endPattern2="~" repeat="*"> <record /> <record repeat="*">{I,cc:dummy}{1_6F,cc:hamiltonian}</record>
</template>
</templateList> <transform process="move" xpath=".//cml:array" to="." /> <transform process="delete" xpath=".//cml:list" /> <transform process="delete" xpath=".//cml:module" />
</template> <template id="eigenvectors" pattern="\s*Energies\sand\seigenvectors:.*" endPattern="\s*[a-zA-Z].*"> <record /> <templateList> <template pattern="\s+\S+.*$\s*" endPattern=".*\S+$.*\S+$\s*" endOffset="2" repeat="*"> <record>{1_5F,m:rootenergy}</record> <record /> <templateList> <template pattern="(\s+\S+){5}\s*" endPattern="~"> <record repeat="*">{F,m:eigenvector1}\s+{F,m:eigenvector2}\s+{F,m:eigenvector3}\s+{F,m:eigenvector4}\s+{F,m:eigenvector5}</record>
</template> <template pattern="(\s+\S+){4}\s*" endPattern="~"> <record repeat="*">{F,m:eigenvector1}\s+{F,m:eigenvector2}\s+{F,m:eigenvector3}\s+{F,m:eigenvector4}</record>
</template> <template pattern="(\s+\S+){3}\s*" endPattern="~"> <record repeat="*">{F,m:eigenvector1}\s+{F,m:eigenvector2}\s+{F,m:eigenvector3}</record>
</template> <template pattern="(\s+\S+){2}\s*" endPattern="~"> <record repeat="*">{F,m:eigenvector1}\s+{F,m:eigenvector2}</record>
</template> <template pattern="(\s+\S+){1}\s*" endPattern="~"> <record repeat="*">{F,m:eigenvector1}</record>
</template>
</templateList> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:eigenvector1']" dictRef="m:eigenvector" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:eigenvector2']" dictRef="m:eigenvector" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:eigenvector3']" dictRef="m:eigenvector" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:eigenvector4']" dictRef="m:eigenvector" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:eigenvector5']" dictRef="m:eigenvector" />
</template>
</templateList> <transform process="move" xpath=".//cml:array" to="." /> <transform process="delete" xpath=".//cml:list" /> <transform process="delete" xpath=".//cml:module" />
</template> <template id="eigenvectors" pattern="\s*Eigenvectors:.*" endPattern="\s*[a-zA-Z].*" endPattern2="~"> <record /> <templateList> <template id="section" pattern="\s+\S+.*" endPattern=".*\S+$.*\S+$\s*" endOffset="2" repeat="*"> <templateList> <template pattern="(\s+\S+){5}\s*" endPattern=".*" endPattern2="~" repeat="*"> <record>{F,m:eigenvector1}\s+{F,m:eigenvector2}\s+{F,m:eigenvector3}\s+{F,m:eigenvector4}\s+{F,m:eigenvector5}</record>
</template> <template pattern="(\s+\S+){4}\s*" endPattern=".*" endPattern2="~" repeat="*"> <record>{F,m:eigenvector1}\s+{F,m:eigenvector2}\s+{F,m:eigenvector3}\s+{F,m:eigenvector4}</record>
</template> <template pattern="(\s+\S+){3}\s*" endPattern=".*" endPattern2="~" repeat="*"> <record>{F,m:eigenvector1}\s+{F,m:eigenvector2}\s+{F,m:eigenvector3}</record>
</template> <template pattern="(\s+\S+){2}\s*" endPattern=".*" endPattern2="~" repeat="*"> <record>{F,m:eigenvector1}\s+{F,m:eigenvector2}</record>
</template> <template pattern="(\s+\S+){1}\s*" endPattern=".*" endPattern2="~" repeat="*"> <record>{F,m:eigenvector1}</record>
</template>
</templateList> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:eigenvector1']" dictRef="m:eigenvector" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:eigenvector2']" dictRef="m:eigenvector" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:eigenvector3']" dictRef="m:eigenvector" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:eigenvector4']" dictRef="m:eigenvector" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:eigenvector5']" dictRef="m:eigenvector" />
</template>
</templateList> <transform process="move" xpath=".//cml:array" to="." /> <transform process="delete" xpath=".//cml:list" /> <transform process="delete" xpath=".//cml:module" />
</template> <transform process="delete" xpath=".//cml:list[count(*)=0]" /> <transform process="delete" xpath=".//cml:module[count(*)=0]" /> <template id="ms-caspt2" pattern="\s*Total\sMS-CASPT2\senergies.*" endPattern="\s*"> <record /> <record makeArray="true" repeat="*">.*MS-CASPT2\sRoot{I,m:root}Total\senergy:{F,m:mscaspt2energy}</record> <transform process="move" xpath=".//cml:array" to="." /> <transform process="delete" xpath=".//cml:list" />
</template>
</templateList>