atomicchargesspin

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id atomicchargesspin
name Atomic charges and spin populations
pattern \s*-{10,}s*$s *MULLIKENsATOMICsCHARGESsANDs SPINs(POPULATIONS|DENSITIES)s*
endPattern ((?!-{10,}).)*$s*
endPattern2 ~
endOffset 1
repeat *
xml:base mulliken/atomicchargesspin.xml

Input.

--------------------------------------------
MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS
--------------------------------------------
   0 Cu:    0.478119    0.653774
   1 Cu:    0.478120    0.653775
   2 N :   -0.302401    0.087069
   3 N :   -0.302401    0.087069
   4 N :   -0.302401    0.087069
   5 N :   -0.302400    0.087068
   6 N :    0.315931   -0.004557
   7 N :    0.315930   -0.004556
   8 N :   -0.477804    0.093879
   9 N :   -0.477804    0.093879
  10 N :   -0.477804    0.093879
  11 N :   -0.477804    0.093879
  12 N :   -0.596140    0.000645
  13 N :   -0.596140    0.000645
  14 H :    0.268504   -0.001631
  15 H :    0.268504   -0.001631
  16 H :    0.268504   -0.001631
  17 H :    0.268504   -0.001631
  18 H :    0.244541   -0.001710
  19 H :    0.244541   -0.001710
  20 H :    0.244541   -0.001710
  21 H :    0.244541   -0.001710
  22 H :    0.283635   -0.002300
  23 H :    0.283635   -0.002300
  24 H :    0.283635   -0.002300
  25 H :    0.283635   -0.002300
  26 H :    0.243730   -0.000125
  27 H :    0.243730   -0.000125
  28 H :    0.262705   -0.000176
  29 H :    0.262705   -0.000176
  30 H :    0.262704   -0.000176
  31 H :    0.262704   -0.000176
Sum of atomic charges         :    2.0000000
Sum of atomic spin populations:    2.0000000

Output text.

<comment class="example.output" id="atomicchargesspin">
         <module cmlx:templateRef="atomicchargesspin">
            <scalar dataType="xsd:double" dictRef="x:chargesum">2.0000000</scalar>
            <scalar dataType="xsd:double" dictRef="x:spinsum">-0.0000000</scalar>
            <array dataType="xsd:integer" dictRef="cc:serial" size="32">0 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:string" dictRef="cc:elementType" size="32">Cu Cu N N N N N N N N N N N N H H H H H H H H H H H H H H H H H H</array>
            <array dataType="xsd:double" dictRef="x:charge" size="32">0.469289 0.469287 -0.292692 -0.292691 -0.292694 -0.292694 0.318542 0.318540 -0.481730 -0.481730 -0.481730 -0.481730 -0.597426 -0.597426 0.267790 0.267790 0.267790 0.267790 0.244233 0.244233 0.244233 0.244233 0.282636 0.282636 0.282636 0.282636 0.244402 0.244402 0.262360 0.262360 0.262360 0.262360</array>
            <array dataType="xsd:double" dictRef="x:spin" size="32">0.618178 -0.618177 -0.023799 -0.023800 0.023799 0.023798 -0.000000 0.000002 0.087450 0.087450 -0.087450 -0.087450 0.000640 -0.000640 -0.001574 -0.001574 0.001574 0.001574 -0.001593 -0.001593 0.001593 0.001593 -0.002201 -0.002201 0.002201 0.002201 -0.000074 0.000074 -0.000080 -0.000080 0.000080 0.000080</array>
         </module>
    </comment>

Template definition.

<record repeat="3" />
<record repeat="*" makeArray="true">{I,cc:serial}{A,cc:elementType}:{F,x:charge}{F,x:spin}</record>
<record>\s*Sum\sof\satomic\scharges\s*:{F,x:chargesum}</record>
<record>\s*Sum\sof\satomic\sspin\spopulations\s*:{F,x:spinsum}</record>
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="move" xpath=".//cml:array" to="." />
<transform process="delete" xpath=".//cml:list" />