eigenvalues

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id eigenvalues
pattern \s*SPIN-FREEsENERGIES.*
pattern2 \s*Eigenval uessofscomplexsHamiltonian:.*
endPattern .*[0-9]s*$s*
endOffset 1
xml:base modules/rassi/eigenvalues.xml

Input.

 SPIN-FREE ENERGIES:

SF State    Relative EVAC(au)   Rel lowest level(eV)      D:o, cm**(-1)

  1            -455.94051037            0.000000               0.000
  2            -455.70432382            6.426963           51836.956
  3            -455.65448560            7.783130           62775.181
  4            -455.65032750            7.896278           63687.778
  5            -455.62786207            8.507593           68618.372

Input.

 Eigenvalues of complex Hamiltonian:
 -----------------------------------

(Shifted by EVAC (a.u.) =           -2000.0)

      Relative EVac(au)    Rel lowest level(eV)    D:o, cm**(-1)

 1     -186.96342751            0.000000               0.000
 2     -186.96342660            0.000025               0.200
 3     -186.96341137            0.000439               3.542
 4     -186.96340281            0.000672               5.422
 5     -186.96339968            0.000757               6.109
 6     -186.93813940            0.688125            5550.100
 7     -186.93813525            0.688237            5551.010
 8     -186.93812394            0.688545            5553.494
 9     -186.93810374            0.689095            5557.926
10     -186.93810253            0.689128            5558.191
11     -186.89132097            1.962119           15825.556
12     -186.89131080            1.962396           15827.788
13     -186.89126100            1.963751           15838.720
14     -186.89119986            1.965414           15852.137
15     -186.89119294            1.965603           15853.656
16     -186.88724052            2.073154           16721.113
17     -186.88723752            2.073235           16721.771
18     -186.88707577            2.077637           16757.270
19     -186.88702485            2.079022           16768.447
20     -186.88698451            2.080120           16777.301
21     -186.88282070            2.193423           17691.151
22     -186.88281132            2.193678           17693.209
23     -186.88274916            2.195370           17706.853
24     -186.88269200            2.196925           17719.398
25     -186.88268252            2.197183           17721.478

Output text.

<comment class="example.output" id="eigenvalues">
        <module cmlx:templateRef="eigenvalues">
            <array dataType="xsd:integer" dictRef="m:sfstate" size="5">1 2 3 4 5</array>
            <array dataType="xsd:double" dictRef="m:relevac" size="5">-455.94051037 -455.70432382 -455.65448560 -455.65032750 -455.62786207</array>
            <array dataType="xsd:double" dictRef="m:rellowlevel" size="5">0.000000 6.426963 7.783130 7.896278 8.507593</array>
            <array dataType="xsd:double" dictRef="m:d.o" size="5">0.000 51836.956 62775.181 63687.778 68618.372</array>
        </module>
    </comment>

Output text.

<comment class="example.output" id="eigenvalues2">
        <module cmlx:templateRef="eigenvalues">
           <scalar dataType="xsd:double" dictRef="m:evacshift">-2000.0</scalar>
           <array dataType="xsd:integer" dictRef="m:sfstate" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
           <array dataType="xsd:double" dictRef="m:relevac" size="31">-186.96338677 -186.93808439 -186.89117601 -186.88711044 -186.88289785 -186.90405956 -186.90096490 -186.89791585 -186.86063176 -186.85200887 -186.84911258 -186.84846304 -186.84702920 -186.83557419 -186.83397597 -186.83350978 -186.83283523 -186.82594686 -186.85166551 -186.84870294 -186.84714373 -186.84489728 -186.84016441 -186.81464059 -186.80625787 -186.80244784 -186.80075824 -186.79275676 -186.78860419 -186.78514470 -186.78422395</array>
           <array dataType="xsd:double" dictRef="m:rellowlevel" size="31">0.000000 0.688513 1.964955 2.075585 2.190215 1.614376 1.698585 1.781554 2.796106 3.030747 3.109559 3.127234 3.166251 3.477957 3.521447 3.534133 3.552488 3.739930 3.040090 3.120706 3.163134 3.224263 3.353051 4.047589 4.275695 4.379371 4.425347 4.643079 4.756076 4.850214 4.875268</array>
           <array dataType="xsd:double" dictRef="m:d.o" size="31">0.000 5553.230 15848.430 16740.720 17665.275 13020.818 13700.016 14369.206 22552.118 24444.624 25080.285 25222.843 25537.536 28051.619 28402.388 28504.705 28652.750 30164.574 24519.982 25170.190 25512.399 26005.438 27044.182 32646.012 34485.808 35322.011 35692.837 37448.959 38360.342 39119.613 39321.695</array>
        </module>
    </comment>

Template definition.

<templateList>  <template pattern="\s*\(Shifted\sby\sEVAC\s\(a\.u\.\).*" endPattern=".*">    <record>\s*\(Shifted\sby\sEVAC\s\(a\.u\.\)\s*={F,m:evacshift}\)\s*</record>
        </template>  <template pattern="\s*1.*" endPattern="~">    <record makeArray="true" repeat="*">{I,m:sfstate}{F,m:relevac}{F,m:rellowlevel}{F,m:d.o}</record>
        </template>
    </templateList>
<template pattern="\s*1.*" endPattern="~">  <record makeArray="true" repeat="*">{I,m:sfstate}{F,m:relevac}{F,m:rellowlevel}{F,m:d.o}</record>
    </template>
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="move" xpath=".//cml:array" to="." />
<transform process="delete" xpath=".//cml:module" />