turbomole.energy¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Turbomole energy file |
| id | turbomole.energy |
| name | Turbomole energy file |
| xml:base | topTemplate.xml |
Input
$energy SCF SCFKIN SCFPOT excitation
1 -2746.338897408 2729.78920 -5476.12810 0.1027468220104
2 -2746.340439469 2729.33180 -5475.67224 0.1011972666255
3 -2746.339674791 2729.15431 -5475.49398 0.1004233221322
4 -2746.340090608 2729.21076 -5475.55085 0.1001224451538
5 -2746.339063952 2729.31256 -5475.65163 0.9891954617258E-01
6 -2746.337050612 2729.34613 -5475.68318 0.9633865122549E-01
7 -2746.337228866 2729.30327 -5475.64050 0.9581046114039E-01
8 -2746.336761443 2729.31688 -5475.65364 0.9447636865760E-01
9 -2746.333736838 2729.38808 -5475.72182 0.9194005236197E-01
10 -2746.335168818 2729.38284 -5475.71801 0.9264281027970E-01
11 -2746.335277847 2729.38314 -5475.71842 0.9203312624652E-01
12 -2746.336725220 2729.37095 -5475.70768 0.9325832260475E-01
13 -2746.336203463 2729.37542 -5475.71162 0.9269025209003E-01
14 -2746.335838142 2729.37145 -5475.70729 0.9226539774576E-01
15 -2746.335423610 2729.38478 -5475.72020 0.9181224956602E-01
16 -2746.335378020 2729.38352 -5475.71890 0.9175584668924E-01
17 -2746.335418194 2729.38179 -5475.71721 0.9178126089016E-01
18 -2746.335402016 2729.38232 -5475.71773 0.9176365656656E-01
19 -2746.335379663 2729.38296 -5475.71834 0.9173964453419E-01
20 -2746.335354332 2729.38351 -5475.71886 0.9171161931265E-01
21 -2746.335355625 2729.38353 -5475.71888 0.9171034567393E-01
22 -2746.335398313 2729.38343 -5475.71883 0.9175273893994E-01
23 -2746.335415967 2729.38366 -5475.71908 0.9176836912611E-01
24 -2746.335417498 2729.38341 -5475.71883 0.9177145634788E-01
25 -2746.335417235 2729.38336 -5475.71877 0.9177038378911E-01
26 -2746.335412613 2729.38348 -5475.71890 0.9176372844605E-01
27 -2746.335406069 2729.38345 -5475.71885 0.9175951024232E-01
28 -2746.335403592 2729.38346 -5475.71886 0.9175699358190E-01
29 -2746.335405735 2729.38341 -5475.71882 0.9176128039240E-01
30 -2746.335406131 2729.38346 -5475.71886 0.9175856099406E-01
31 -2746.335406036 2729.38344 -5475.71884 0.9175879865655E-01
32 -2746.335405941 2729.38340 -5475.71880 0.9175966667066E-01
33 -2746.335405956 2729.38340 -5475.71881 0.9175738681577E-01
34 -2746.335406323 2729.38338 -5475.71878 0.9175956816679E-01
35 -2746.335405982 2729.38335 -5475.71876 0.9175941555452E-01
36 -2746.335405929 2729.38335 -5475.71875 0.9176042633692E-01
37 -2746.335405904 2729.38338 -5475.71878 0.9175880310738E-01
38 -2746.335405905 2729.38337 -5475.71878 0.9175880306216E-01
39 -2746.335405880 2729.38336 -5475.71877 0.9175888072966E-01
40 -2746.335425456 2729.38333 -5475.71875 0.9175317582225E-01
41 -2746.335425455 2729.38333 -5475.71876 0.9175294645453E-01
42 -2746.335421175 2729.38342 -5475.71884 0.9174896161129E-01
43 -2746.335419125 2729.38350 -5475.71892 0.9174702552142E-01
44 -2746.335419817 2729.38352 -5475.71894 0.9174651434825E-01
45 -2746.335420108 2729.38350 -5475.71892 0.9174799926229E-01
46 -2746.335419688 2729.38353 -5475.71895 0.9174625480273E-01
47 -2746.335419140 2729.38352 -5475.71894 0.9174699373144E-01
48 -2746.335418347 2729.38356 -5475.71898 0.9174507654234E-01
49 -2746.335418222 2729.38356 -5475.71898 0.9174629594329E-01
50 -2746.335418274 2729.38358 -5475.71900 0.9174446195090E-01
51 -2746.335418396 2729.38356 -5475.71898 0.9174584650110E-01
52 -2746.335418285 2729.38356 -5475.71898 0.9174617169823E-01
53 -2746.335418138 2729.38357 -5475.71899 0.9174529095949E-01
54 -2746.335418155 2729.38357 -5475.71899 0.9174511081203E-01
55 -2746.335418196 2729.38359 -5475.71901 0.9174424219047E-01
56 -2746.335418252 2729.38358 -5475.71899 0.9174512595810E-01
57 -2746.335418147 2729.38359 -5475.71901 0.9174391371249E-01
58 -2746.335418132 2729.38357 -5475.71899 0.9174525473288E-01
59 -2746.335418139 2729.38357 -5475.71899 0.9174545117334E-01
60 -2746.335418125 2729.38358 -5475.71900 0.9174486162579E-01
61 -2746.335418127 2729.38357 -5475.71899 0.9174543855313E-01
62 -2746.335418118 2729.38357 -5475.71899 0.9174527448179E-01
63 -2746.335418109 2729.38359 -5475.71901 0.9174403495879E-01
64 -2746.335418113 2729.38356 -5475.71897 0.9174634426867E-01
65 -2746.335418111 2729.38358 -5475.71899 0.9174498929941E-01
66 -2746.335418104 2729.38358 -5475.71900 0.9174445998202E-01
67 -2746.335418102 2729.38356 -5475.71898 0.9174580759411E-01
68 -2746.335418106 2729.38356 -5475.71898 0.9174581321656E-01
69 -2746.335418094 2729.38355 -5475.71897 0.9174649271753E-01
$end
Output text
<comment class="example.output" id="turbomole.energy">
<module cmlx:templateRef="energy">
<scalar dataType="xsd:double" dictRef="t:energy" units="nonsi:hartree">-2746.335418094</scalar>
</module>
</comment>
Template definition
<templateList id="init"> <template pattern="\s*\u0024energy.*" endPattern="\s*\u0024end.*"> <record repeat="1" /> <record repeat="*">\s*\d+\s+{F,t:energy}.*</record> <transform process="delete" xpath=".//cml:scalar[position()!=last()]" /> <transform process="pullup" xpath=".//cml:scalar" repeat="2" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" />
</template>
</templateList>
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='t:energy']" value="nonsi:hartree" />
<transform process="delete" xpath="//node()[count(*)!=0]/text()" />
<transform process="delete" xpath="./cml:module" />