excitation.energy ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
Template attributes ​
| Attribute | Value |
|---|---|
| source | ADF log |
| id | excitation.energy |
| name | Excitation energy calculation |
| pattern | .*EXCITATION\sENERGY\sCALCULATION,\sa\spart\sof\sthe\sADF-RESPONSE\scode.* |
| endPattern | \s*Normal\stermination\sof\sEXCITATION\sprogram\spart.* |
| offset | -2 |
| endOffset | 1 |
| repeat | * |
| xml:base | results/excitationenergy/excitation.energy.xml |
Input ​
**************************************************************************
* *
* EXCITATION ENERGY CALCULATION, a part of the ADF-RESPONSE code *
...
**************************************************************************
* *
* Final excitation energies from Davidson algorithm *
* *
**************************************************************************
Symmetry A2
Excitation energies E in a.u. and eV, dE wrt prev. cycle,
oscillator strengths f in a.u.
no. E/a.u. E/eV f dE/a.u.
-----------------------------------------------------
1 0.17896 4.8698 0.41613E-02 0.57E-09
2 0.18115 4.9292 0.67918E-03 0.26E-08
3 0.19174 5.2175 0.13150E-06 0.14E-10
4 0.20939 5.6978 0.29712E-02 0.24E-09
5 0.21423 5.8296 0.83640E-04 0.18E-11
6 0.23518 6.3996 1.1274 0.19E-07
Transition dipole moments mu (x,y,z) in a.u.
(weak excitations are not printed)
no. E/eV f mu (x,y,z)
------------------------------------------------------------------
1 4.8698 0.41613E-02 0.0000 0.26355E-16 -0.18676
2 4.9292 0.67918E-03 0.0000 -0.47650E-16 -0.74994E-01
4 5.6978 0.29712E-02 0.0000 -0.21366E-17 -0.14589
5 5.8296 0.83640E-04 0.0000 0.19705E-16 0.24200E-01
6 6.3996 1.1274 0.0000 0.76377E-17 2.6816
**************************************************************************
* *
* Final excitation energies from Davidson algorithm *
* *
**************************************************************************
Symmetry E1
Excitation energies E in a.u. and eV, dE wrt prev. cycle,
oscillator strengths f in a.u.
no. E/a.u. E/eV f dE/a.u.
-----------------------------------------------------
1 0.11647 3.1694 0.31676E-07 0.92E-09
2 0.13433 3.6553 0.11852E-06 0.14E-07
3 0.18185 4.9483 0.73217E-03 0.50E-09
4 0.18596 5.0602 0.64273E-02 0.83E-07
5 0.19245 5.2367 0.94836E-03 0.48E-06
6 0.20111 5.4724 0.15097E-01 0.28E-06
Transition dipole moments mu (x,y,z) in a.u.
(weak excitations are not printed)
no. E/eV f mu (x,y,z)
------------------------------------------------------------------
3 4.9483 0.73217E-03 -0.77714E-01 0.0000 0.0000
4 5.0602 0.64273E-02 0.22769 0.0000 0.0000
5 5.2367 0.94836E-03 0.85976E-01 0.0000 0.0000
6 5.4724 0.15097E-01 -0.33556 0.0000 0.0000
Normal termination of EXCITATION program part
Input ​
**************************************************************************
* *
* EXCITATION ENERGY CALCULATION, a part of the ADF-RESPONSE code *
...
**************************************************************************
* *
* Final excitation energies from Davidson algorithm *
* *
**************************************************************************
Number of loops in Davidson routine = 11
Number of matrix-vector multiplications = 223
Type of excitations = SINGLET-SINGLET
Symmetry A1
Excitation energies E in a.u. and eV, dE wrt prev. cycle,
oscillator strengths f in a.u.
no. E/a.u. E/eV f dE/a.u.
-----------------------------------------------------
1 0.69890E-01 1.9018 0.17607E-03 0.42E-09
2 0.74927E-01 2.0389 0.51785E-03 0.99E-09
3 0.75482E-01 2.0540 0.64311E-09 0.81E-13
4 0.77977E-01 2.1219 0.70275E-04 0.21E-09
5 0.82967E-01 2.2576 0.13808E-03 0.15E-07
6 0.98684E-01 2.6853 0.33791E-05 0.50E-11
7 0.10348 2.8157 0.18201E-03 0.13E-09
8 0.10356 2.8181 0.69163E-03 0.28E-09
9 0.10664 2.9018 0.12917E-03 0.21E-09
10 0.10677 2.9053 0.41951E-06 0.21E-10
11 0.10732 2.9203 0.30798E-05 0.38E-10
12 0.10821 2.9445 0.37521E-05 0.22E-09
13 0.10936 2.9758 0.33188E-02 0.19E-08
14 0.10993 2.9914 0.66342E-03 0.53E-08
15 0.11069 3.0120 0.10037E-02 0.57E-09
16 0.11226 3.0548 0.32440E-05 0.20E-09
17 0.11419 3.1073 0.20923E-02 0.46E-09
18 0.11422 3.1081 0.92867E-08 0.11E-12
19 0.11548 3.1423 0.49782E-05 0.13E-09
20 0.11762 3.2006 0.53162E-03 0.10E-06
21 0.11981 3.2602 0.27594E-01 0.32E-07
22 0.12020 3.2707 0.17331E-01 0.90E-08
23 0.12131 3.3009 0.15409 0.50E-06
Transition dipole moments mu (x,y,z) in a.u.
(weak excitations are not printed)
no. E/eV f mu (x,y,z)
------------------------------------------------------------------
1 1.9018 0.17607E-03 0.0000 0.0000 0.61472E-01
2 2.0389 0.51785E-03 0.0000 0.0000 0.10182
4 2.1219 0.70275E-04 0.0000 0.0000 0.36767E-01
5 2.2576 0.13808E-03 0.0000 0.0000 -0.49964E-01
7 2.8157 0.18201E-03 0.0000 0.0000 -0.51365E-01
8 2.8181 0.69163E-03 0.0000 0.0000 0.10009
9 2.9018 0.12917E-03 0.0000 0.0000 0.42625E-01
13 2.9758 0.33188E-02 0.0000 0.0000 -0.21336
14 2.9914 0.66342E-03 0.0000 0.0000 -0.95144E-01
15 3.0120 0.10037E-02 0.0000 0.0000 -0.11662
17 3.1073 0.20923E-02 0.0000 0.0000 0.16578
20 3.2006 0.53162E-03 0.0000 0.0000 0.82339E-01
21 3.2602 0.27594E-01 0.0000 0.0000 0.58777
22 3.2707 0.17331E-01 0.0000 0.0000 -0.46506
23 3.3009 0.15409 0.0000 0.0000 -1.3804
Rotatory strengths R in 10**(-40) esu**2 * cm**2 ,
(multiply by 1.07827 to obtain reduced rotatory strengths),
magnetic transition dipole vectors m in a.u.:
no. R m (x,y,z)
---------------------------------------------------------------
1 0.79122E-15 0.0000 0.0000 0.0000
2 0.82945E-14 0.0000 0.0000 0.0000
3 0.63050E-17 0.0000 0.0000 0.0000
4 0.13202E-14 0.0000 0.0000 0.0000
5 0.58909E-14 0.0000 0.0000 0.0000
6 -0.43046E-16 0.0000 0.0000 0.0000
7 0.57639E-15 0.0000 0.0000 0.0000
8 0.11262E-14 0.0000 0.0000 0.0000
9 0.23067E-15 0.0000 0.0000 0.0000
10 -0.20333E-16 0.0000 0.0000 0.0000
11 0.78971E-16 0.0000 0.0000 0.0000
12 -0.11537E-15 0.0000 0.0000 0.0000
13 -0.21232E-14 0.0000 0.0000 0.0000
14 -0.70305E-15 0.0000 0.0000 0.0000
15 0.81698E-14 0.0000 0.0000 0.0000
16 -0.68114E-15 0.0000 0.0000 0.0000
17 0.17148E-14 0.0000 0.0000 0.0000
18 0.54807E-16 0.0000 0.0000 0.0000
19 0.67651E-16 0.0000 0.0000 0.0000
20 0.33923E-14 0.0000 0.0000 0.0000
21 -0.47237E-13 0.0000 0.0000 0.0000
22 -0.34492E-13 0.0000 0.0000 0.0000
23 0.47859E-13 0.0000 0.0000 0.0000
Normal termination of EXCITATION program part
Output text ​
xml
<comment class="example.output" id="excitation.energy">
<module cmlx:lineCount="493" cmlx:templateRef="excitation.energy">
<module cmlx:lineCount="72" cmlx:templateRef="excitationEnergies">
<scalar dataType="xsd:string" dictRef="cc:symm">A2</scalar>
<module cmlx:lineCount="11" cmlx:templateRef="energies">
<array dataType="xsd:integer" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
<array dataType="xsd:string" dictRef="cc:energy" size="6">0.17896 0.18115 0.19174 0.20939 0.21423 0.23518</array>
<array dataType="xsd:string" dictRef="cc:oscillator" size="6">0.41613E-02 0.67918E-03 0.13150E-06 0.29712E-02 0.83640E-04 1.1274</array>
<array dataType="xsd:string" dictRef="cc:energyDiff" size="6">0.57E-09 0.26E-08 0.14E-10 0.24E-09 0.18E-11 0.19E-07</array>
</module>
<module cmlx:lineCount="10" cmlx:templateRef="dipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 4 5 6</array>
<array dataType="xsd:string" dictRef="cc:energy" size="5">4.8698 4.9292 5.6978 5.8296 6.3996</array>
<array dataType="xsd:string" dictRef="cc:oscillator" size="5">0.41613E-02 0.67918E-03 0.29712E-02 0.83640E-04 1.1274</array>
<array dataType="xsd:string" dictRef="cc:muX" size="5">0.0000 0.0000 0.0000 0.0000 0.0000</array>
<array dataType="xsd:string" dictRef="cc:muY" size="5">0.26355E-16 -0.47650E-16 -0.21366E-17 0.19705E-16 0.76377E-17</array>
<array dataType="xsd:string" dictRef="cc:muZ" size="5">-0.18676 -0.74994E-01 -0.14589 0.24200E-01 2.6816</array>
</module>
</module>
<module cmlx:lineCount="72" cmlx:templateRef="excitationEnergies">
<scalar dataType="xsd:string" dictRef="cc:symm">E1</scalar>
<module cmlx:lineCount="11" cmlx:templateRef="energies">
<array dataType="xsd:integer" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
<array dataType="xsd:string" dictRef="cc:energy" size="6">0.11647 0.13433 0.18185 0.18596 0.19245 0.20111</array>
<array dataType="xsd:string" dictRef="cc:oscillator" size="6">0.31676E-07 0.11852E-06 0.73217E-03 0.64273E-02 0.94836E-03 0.15097E-01
</array>
<array dataType="xsd:string" dictRef="cc:energyDiff" size="6">0.92E-09 0.14E-07 0.50E-09 0.83E-07 0.48E-06 0.28E-06</array>
</module>
<module cmlx:lineCount="9" cmlx:templateRef="dipole">
<array dataType="xsd:integer" dictRef="x:serial" size="4">3 4 5 6</array>
<array dataType="xsd:string" dictRef="cc:energy" size="4">4.9483 5.0602 5.2367 5.4724</array>
<array dataType="xsd:string" dictRef="cc:oscillator" size="4">0.73217E-03 0.64273E-02 0.94836E-03 0.15097E-01</array>
<array dataType="xsd:string" dictRef="cc:muX" size="4">-0.77714E-01 0.22769 0.85976E-01 -0.33556</array>
<array dataType="xsd:string" dictRef="cc:muY" size="4">0.0000 0.0000 0.0000 0.0000</array>
<array dataType="xsd:string" dictRef="cc:muZ" size="4">0.0000 0.0000 0.0000 0.0000</array>
</module>
</module>
</module>
</comment>Output text ​
xml
<comment class="example.output" id="excitation.energy2">
<module cmlx:templateRef="excitation.energy" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="excitationEnergies">
<scalar dataType="xsd:string" dictRef="cc:symm">A1</scalar>
<module cmlx:templateRef="energies">
<array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
<array dataType="xsd:string" dictRef="cc:energy" size="23">0.69890E-01 0.74927E-01 0.75482E-01 0.77977E-01 0.82967E-01 0.98684E-01 0.10348 0.10356 0.10664 0.10677 0.10732 0.10821 0.10936 0.10993 0.11069 0.11226 0.11419 0.11422 0.11548 0.11762 0.11981 0.12020 0.12131</array>
<array dataType="xsd:string" dictRef="cc:oscillator" size="23">0.17607E-03 0.51785E-03 0.64311E-09 0.70275E-04 0.13808E-03 0.33791E-05 0.18201E-03 0.69163E-03 0.12917E-03 0.41951E-06 0.30798E-05 0.37521E-05 0.33188E-02 0.66342E-03 0.10037E-02 0.32440E-05 0.20923E-02 0.92867E-08 0.49782E-05 0.53162E-03 0.27594E-01 0.17331E-01 0.15409</array>
<array dataType="xsd:string" dictRef="cc:energyDiff" size="23">0.42E-09 0.99E-09 0.81E-13 0.21E-09 0.15E-07 0.50E-11 0.13E-09 0.28E-09 0.21E-09 0.21E-10 0.38E-10 0.22E-09 0.19E-08 0.53E-08 0.57E-09 0.20E-09 0.46E-09 0.11E-12 0.13E-09 0.10E-06 0.32E-07 0.90E-08 0.50E-06</array>
</module>
<module cmlx:templateRef="dipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 4 5 7 8 9 13 14 15 17 20 21 22 23</array>
<array dataType="xsd:string" dictRef="cc:energy" size="15">1.9018 2.0389 2.1219 2.2576 2.8157 2.8181 2.9018 2.9758 2.9914 3.0120 3.1073 3.2006 3.2602 3.2707 3.3009</array>
<array dataType="xsd:string" dictRef="cc:oscillator" size="15">0.17607E-03 0.51785E-03 0.70275E-04 0.13808E-03 0.18201E-03 0.69163E-03 0.12917E-03 0.33188E-02 0.66342E-03 0.10037E-02 0.20923E-02 0.53162E-03 0.27594E-01 0.17331E-01 0.15409</array>
<array dataType="xsd:string" dictRef="cc:muX" size="15">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
<array dataType="xsd:string" dictRef="cc:muY" size="15">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
<array dataType="xsd:string" dictRef="cc:muZ" size="15">0.61472E-01 0.10182 0.36767E-01 -0.49964E-01 -0.51365E-01 0.10009 0.42625E-01 -0.21336 -0.95144E-01 -0.11662 0.16578 0.82339E-01 0.58777 -0.46506 -1.3804</array>
</module>
<module cmlx:templateRef="rotatory">
<array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
<array dataType="xsd:string" dictRef="a:strengths" size="23">0.79122E-15 0.82945E-14 0.63050E-17 0.13202E-14 0.58909E-14 -0.43046E-16 0.57639E-15 0.11262E-14 0.23067E-15 -0.20333E-16 0.78971E-16 -0.11537E-15 -0.21232E-14 -0.70305E-15 0.81698E-14 -0.68114E-15 0.17148E-14 0.54807E-16 0.67651E-16 0.33923E-14 -0.47237E-13 -0.34492E-13 0.47859E-13</array>
<array dataType="xsd:string" dictRef="cc:mX" size="23">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
<array dataType="xsd:string" dictRef="cc:mY" size="23">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
<array dataType="xsd:string" dictRef="cc:mZ" size="23">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
</module>
</module>
</module>
</comment>Template definition ​
xml
<templateList> <template id="excitationEnergies" pattern="\s*\*\s+Final\sexcitation\senergies\sfrom\sDavidson\salgorithm.*" endPattern="\s*\*\s+Final\sexcitation\senergies\sfrom\sDavidson\salgorithm.*" endPattern2="\s*Eigenvalues\sof\ssmall.*" endPattern3="\sAll\sSINGLET-SINGLET\sexcitation\senergies.*" endPattern4="~" repeat="*"> <templateList> <template pattern="\s*Symmetry.*" endPattern=".*" endOffset="0"> <record id="symmetry">\s*Symmetry{A,cc:symm}</record>
</template> <template id="energies" pattern="\s*Excitation\senergies\sE\sin.*" endPattern="\s+\d.*$\s*" endOffset="1"> <record repeat="5" /> <record repeat="*" makeArray="true">{I,cc:serial}{A,cc:energy}\s+\S+\s+{A,cc:oscillator}\s+{A,cc:energyDiff}.*
</record>
</template> <template id="dipole" pattern="\s*Transition\sdipole\smoments\smu.*" endPattern="\s+\d.*$\s*" endOffset="1"> <record repeat="5" /> <record repeat="*" makeArray="true">{I,cc:serial}{A,cc:energy}{A,cc:oscillator}{A,cc:muX}{A,cc:muY}{A,cc:muZ}
</record>
</template> <template id="rotatory" pattern="\s*Rotatory\sstrengths\sR\sin.*" endPattern="\s+\d.*$\s*" endOffset="1"> <record repeat="6" /> <record repeat="*" makeArray="true">{I,cc:serial}{A,a:strengths}{A,cc:mX}{A,cc:mY}{A,cc:mZ}
</record>
</template>
</templateList>
</template>
</templateList>
<transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:symm']" repeat="2" />
<transform process="pullup" xpath=".//cml:array" repeat="1" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />