electrostatic.moments¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Turbomole log |
| id | electrostatic.moments |
| name | Electrostatic moments |
| pattern | \s*=+\s*$\s*electrostatic\smoments\s*$\s*=+\s* |
| endPattern | \s*anisotropy.*$\s* |
| endOffset | 1 |
| repeat | * |
| xml:base | electrostatic.moments.xml |
Input
==============================================================================
electrostatic moments
==============================================================================
nuc elec -> total
------------------------------------------------------------------------------
charge
------------------------------------------------------------------------------
550.000000 -550.000000 0.000000
------------------------------------------------------------------------------
dipole moment
------------------------------------------------------------------------------
x -0.090687 0.166831 0.076145
y -0.041945 0.051629 0.009684
z 0.567783 -0.818557 -0.250774
| dipole moment | = 0.2623 a.u. = 0.6666 debye
------------------------------------------------------------------------------
quadrupole moment
------------------------------------------------------------------------------
xx 10119.859111 -10496.759762 -376.900651
yy 10125.197471 -10502.659146 -377.461675
zz 9680.059047 -10072.467517 -392.408470
xy 0.127854 -0.367505 -0.239651
xz 0.051984 0.019512 0.071495
yz 0.669742 -1.313620 -0.643878
1/3 trace= -382.256932
anisotropy= 15.281960
Input
==============================================================================
electrostatic moments
==============================================================================
nuc elec -> total
------------------------------------------------------------------------------
charge
------------------------------------------------------------------------------
514.000000 -514.000000 0.000000
a-b 2.000000
------------------------------------------------------------------------------
dipole moment
------------------------------------------------------------------------------
x 0.000000 0.000000 0.000000
y 0.000000 0.000000 0.000000
z 3.580005 -3.760554 -0.180549
| dipole moment | = 0.1805 a.u. = 0.4589 debye
------------------------------------------------------------------------------
quadrupole moment
------------------------------------------------------------------------------
xx 9781.706347 -10165.163711 -383.457364
yy 9781.706347 -10165.163711 -383.457364
zz 11419.946420 -11781.872673 -361.926253
xy 0.000000 0.000000 0.000000
xz 0.000000 0.000000 0.000000
yz 0.000000 0.000000 0.000000
1/3 trace= -376.280327
anisotropy= 21.531111
Input
==============================================================================
electrostatic moments
==============================================================================
nuc gs,e -> gs,tot excit -> total
------------------------------------------------------------------------------
charge
------------------------------------------------------------------------------
78.000000 -78.000000 -0.000000 -0.000000 -0.000000
------------------------------------------------------------------------------
dipole moment
------------------------------------------------------------------------------
x 2.076731 -1.947505 0.129226 0.294085 0.423311
y -0.094460 0.111083 0.016624 0.038121 0.054745
z 20.334346 -18.413193 1.921153 4.379850 6.301003
| dipole moment | = 6.3154 a.u. = 16.0523 debye
------------------------------------------------------------------------------
quadrupole moment
------------------------------------------------------------------------------
xx 175.120056 -222.239278 -47.119222 1.210722 -45.908500
yy 168.850277 -215.861605 -47.011328 1.141470 -45.869858
zz 1720.161459 -1781.012183 -60.850724 5.918615 -54.932110
xy 43.859726 -40.895254 2.964471 -2.442602 0.521869
xz 104.084454 -105.021528 -0.937074 0.378742 -0.558332
yz 10.519612 -10.845750 -0.326137 0.190593 -0.135544
1/3 trace= -48.903489
anisotropy= 9.142378
Output text
<comment class="example.output" id="electrostatic.moments">
<module cmlx:lineCount="32" cmlx:templateRef="electrostatic.moments">
<scalar dataType="xsd:double" dictRef="t:nuclearCharge">550.000000</scalar>
<scalar dataType="xsd:double" dictRef="t:electronCharge">-550.000000</scalar>
<scalar dataType="xsd:double" dictRef="t:charge">0.0</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.090687 0.166831 0.076145 -0.041945 0.051629 0.009684 0.567783 -0.818557 -0.250774</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="18">10119.859111 -10496.759762 -376.900651 10125.197471 -10502.659146 -377.461675 9680.059047 -10072.467517 -392.40847 0.127854 -0.367505 -0.239651 0.051984 0.019512 0.071495 0.669742 -1.31362 -0.643878</array>
<scalar dataType="xsd:double" dictRef="t:onethirdtrace">-382.256932</scalar>
<scalar dataType="xsd:double" dictRef="t:anisotropy">15.28196</scalar>
</module>
</comment>
Output text
<comment class="example.output2" id="electrostatic.moments">
<module cmlx:templateRef="electrostatic.moments">
<scalar dataType="xsd:double" dictRef="t:nuclearCharge">514.000000</scalar>
<scalar dataType="xsd:double" dictRef="t:electronCharge">-514.000000</scalar>
<scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
<scalar dataType="xsd:double" dictRef="t:spinPolarization">2.000000</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="9">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3.580005 -3.760554 -0.180549</array>
<scalar dataType="xsd:double" dictRef="t:onethirdtrace">-376.280327</scalar>
<scalar dataType="xsd:double" dictRef="t:anisotropy">21.531111</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="18">9781.706347 -10165.163711 -383.457364 9781.706347 -10165.163711 -383.457364 11419.946420 -11781.872673 -361.926253 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
</module>
</comment>
Template definition
<templateList> <template id="charge" pattern="\s*charge.*" endPattern="\s*" endOffset="1"> <record repeat="2" /> <templateList> <template id="totalCharges" pattern="(\s*[+-]?\d+\.\d+\s*){3}" endPattern=".*"> <record>{F,t:nuclearCharge}{F,t:electronCharge}{F,t:charge}</record>
</template> <template id="totalCharges" pattern="(\s*[+-]?\d+\.\d+\s*){5}" endPattern=".*"> <record>{F,t:nuclearCharge}{F,t:electronCharge}{F,x:dummy}{F,x:dummy}{F,t:charge}</record>
</template> <template id="spinPolarization" pattern="\s*a-b.*" endPattern=".*" endPattern2="~"> <record>\s+.*\s+{F,t:spinPolarization}</record>
</template>
</templateList> <transform process="delete" xpath=".//cml:scalar[@dictRef='x:dummy']" /> <transform process="pullup" xpath=".//cml:module[@cmlx:templateRef='totalCharges']//cml:scalar" repeat="4" /> <transform process="pullup" xpath=".//cml:scalar[@dictRef='t:spinPolarization']" repeat="3" />
</template> <template id="dipole" pattern="\s*dipole\smoment\s*" endPattern="\s*\|\s*dipole\smoment\s*\|.*" endOffset="1"> <record repeat="2" /> <record id="dipole" makeArray="true" repeat="3">\s*\w\s*{3_5F,cc:dipole}</record> <record repeat="1" /> <record>\s*\|\sdipole\smoment\s\|\s=.*={X,t:debye}debye\s*</record> <transform process="pullup" xpath=".//cml:array" repeat="2" /> <transform process="pullup" xpath=".//cml:scalar" repeat="2" />
</template> <template id="quadrupoleMoment" pattern="\s*quadrupole\smoment\s*" endPattern="\s*anisotropy.*" endOffset="1"> <record repeat="2" /> <record id="quadrupole" makeArray="true" repeat="6">\s*\w\w\s*{3_5F,cc:quadrupole}</record> <record repeat="1" /> <record id="onethirdtrace">\s*1/3\s*trace={F,t:onethirdtrace}</record> <record id="anisotropy">\s*anisotropy={F,t:anisotropy}</record> <transform process="pullup" xpath=".//cml:scalar" repeat="2" /> <transform process="pullup" xpath=".//cml:array" repeat="2" />
</template>
</templateList>
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />