populations

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Turbomole log
id populations
pattern \s*atoms*charge.*
endPattern \s*w.*$s*
endPattern2 ~
endOffset 1
xml:base population/populations.xml

Input.

atom      charge    n(s)      n(p)      n(d)      n(f)      n(g)
  1c     -0.05111   3.23232   2.77390   0.04488
  2c      0.05267   3.24420   2.65701   0.04612
  3c     -0.04145   3.22136   2.77473   0.04535
  4c     -0.05618   3.23473   2.77618   0.04528
  5c     -0.03783   3.22845   2.76448   0.04491
  6c      0.01836   3.25271   2.68472   0.04422
  7c     -0.01972   3.23112   2.74372   0.04488
  8c     -0.02691   3.22806   2.75448   0.04437
  9c      0.00406   3.24437   2.70298   0.04860
 10c     -0.01023   3.24625   2.71758   0.04640
 11c     -0.01023   3.24625   2.71758   0.04640
 12c     -0.05618   3.23473   2.77618   0.04528
 13c     -0.05111   3.23232   2.77390   0.04488
 14c      0.05267   3.24420   2.65701   0.04612
 15c     -0.04145   3.22136   2.77473   0.04535
 16c     -0.06107   3.25312   2.76244   0.04551
 17c     -0.00220   3.26197   2.69741   0.04282
 18c     -0.00220   3.26197   2.69741   0.04282
 19c      0.01836   3.25271   2.68472   0.04422
 20c     -0.03783   3.22845   2.76448   0.04491
 21c     -0.01972   3.23112   2.74372   0.04488
 22c     -0.11931   3.29464   2.77667   0.04800
 23c      0.13552   3.32267   2.48978   0.05204
 24c     -0.11931   3.29464   2.77667   0.04800
 25c     -0.11931   3.29464   2.77667   0.04800
 26c     -0.01023   3.24625   2.71758   0.04640
 27c     -0.02691   3.22806   2.75448   0.04437
 28c      0.00406   3.24437   2.70298   0.04860
 29c     -0.01023   3.24625   2.71758   0.04640
 30c     -0.05111   3.23232   2.77390   0.04488
 31c      0.05267   3.24420   2.65701   0.04612
 32c     -0.04145   3.22136   2.77473   0.04535
 33c     -0.05618   3.23473   2.77618   0.04528
 34c     -0.01023   3.24625   2.71758   0.04640
 35c      0.00406   3.24437   2.70298   0.04860
 36c     -0.01023   3.24625   2.71758   0.04640
 37c     -0.02691   3.22806   2.75448   0.04437
 38c     -0.04145   3.22136   2.77473   0.04535
 39c     -0.05111   3.23232   2.77390   0.04488
 40c      0.05267   3.24420   2.65701   0.04612
 41c     -0.05618   3.23473   2.77618   0.04528
 42c     -0.05618   3.23473   2.77618   0.04528
 43c      0.05267   3.24420   2.65701   0.04612
 44c     -0.04145   3.22136   2.77473   0.04535
 45c     -0.05111   3.23232   2.77390   0.04488
 46c     -0.05618   3.23473   2.77618   0.04528
 47c      0.05267   3.24420   2.65701   0.04612
 48c     -0.04145   3.22136   2.77473   0.04535
 49c     -0.05111   3.23232   2.77390   0.04488
 50c     -0.03783   3.22845   2.76448   0.04491
 51c      0.01836   3.25271   2.68472   0.04422
 52c     -0.01972   3.23112   2.74372   0.04488
 53c      0.03807   3.20095   2.71311   0.04787
 54c     -0.05619   3.22690   2.78163   0.04766
 55c     -0.06107   3.25312   2.76244   0.04551
 56c     -0.00220   3.26197   2.69741   0.04282
 57c     -0.00220   3.26197   2.69741   0.04282
 58c     -0.06107   3.25312   2.76244   0.04551
 59c     -0.03783   3.22845   2.76448   0.04491
 60c     -0.01972   3.23112   2.74372   0.04488
 61c      0.01836   3.25271   2.68472   0.04422
 62c     -0.01479   3.28840   2.67578   0.05061
 63c     -0.01479   3.28840   2.67578   0.05061
 64c     -0.01479   3.28840   2.67578   0.05061
 65c     -0.01479   3.28840   2.67578   0.05061
 66c     -0.05619   3.22690   2.78163   0.04766
 67c     -0.06107   3.25312   2.76244   0.04551
 68c      0.03807   3.20095   2.71311   0.04787
 69c     -0.03783   3.22845   2.76448   0.04491
 70c     -0.06107   3.25312   2.76244   0.04551
 71c     -0.00220   3.26197   2.69741   0.04282
 72c     -0.00220   3.26197   2.69741   0.04282
 73c      0.01836   3.25271   2.68472   0.04422
 74c     -0.01972   3.23112   2.74372   0.04488
 75c      0.03807   3.20095   2.71311   0.04787
 76c     -0.05619   3.22690   2.78163   0.04766
 77c     -0.01972   3.23112   2.74372   0.04488
 78c      0.01836   3.25271   2.68472   0.04422
 79c     -0.03783   3.22845   2.76448   0.04491
 80c     -0.01479   3.28840   2.67578   0.05061
 81c     -0.01479   3.28840   2.67578   0.05061
 82c     -0.06107   3.25312   2.76244   0.04551
 83sc     0.90189   2.11188   6.17957   1.72652   0.08014
 84sc     0.78471   2.11747   6.16853   1.83477   0.09452

Input.

atom          charge    n(s)      n(p)      n(d)      n(f)      n(g)
  1 c          0.38831   2.82152   2.78257   0.00760   0.00000   0.00000
  2 c         -0.28006   2.96303   3.31384   0.00319   0.00000   0.00000
  3 c         -0.29805   2.95382   3.34117   0.00306   0.00000   0.00000
  4 c          0.30863   2.81657   2.86796   0.00684   0.00000   0.00000
  5 c         -0.26135   2.95502   3.30331   0.00302   0.00000   0.00000
  6 c         -0.27931   2.96474   3.31137   0.00321   0.00000   0.00000
  7 h          0.23929   0.76071   0.00000   0.00000   0.00000   0.00000
  8 h          0.22228   0.77772   0.00000   0.00000   0.00000   0.00000
  9 h          0.23891   0.76109   0.00000   0.00000   0.00000   0.00000
 10 h          0.23958   0.76042   0.00000   0.00000   0.00000   0.00000
 11 f         -0.32883   3.82079   5.50537   0.00267   0.00000   0.00000
 12 o         -0.64730   3.65574   4.98631   0.00526   0.00000   0.00000
 13 h          0.45789   0.54211   0.00000   0.00000   0.00000   0.00000

Output text.

<comment class="example.output" id="populations">
        <module cmlx:templateRef="populations">
            <array dataType="xsd:integer" size="84" dictRef="cc:serial">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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
            <array dataType="xsd:string" size="84" dictRef="cc:atomType">c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c sc sc</array>
            <array dataType="xsd:double" size="84" dictRef="x:charge">-0.05111 0.05267 -0.04145 -0.05618 -0.03783 0.01836 -0.01972 -0.02691 0.00406 -0.01023 -0.01023 -0.05618 -0.05111 0.05267 -0.04145 -0.06107 -0.0022 -0.0022 0.01836 -0.03783 -0.01972 -0.11931 0.13552 -0.11931 -0.11931 -0.01023 -0.02691 0.00406 -0.01023 -0.05111 0.05267 -0.04145 -0.05618 -0.01023 0.00406 -0.01023 -0.02691 -0.04145 -0.05111 0.05267 -0.05618 -0.05618 0.05267 -0.04145 -0.05111 -0.05618 0.05267 -0.04145 -0.05111 -0.03783 0.01836 -0.01972 0.03807 -0.05619 -0.06107 -0.0022 -0.0022 -0.06107 -0.03783 -0.01972 0.01836 -0.01479 -0.01479 -0.01479 -0.01479 -0.05619 -0.06107 0.03807 -0.03783 -0.06107 -0.0022 -0.0022 0.01836 -0.01972 0.03807 -0.05619 -0.01972 0.01836 -0.03783 -0.01479 -0.01479 -0.06107 0.90189 0.78471</array>
            <array dataType="xsd:double" size="84" dictRef="x:s">3.23232 3.2442 3.22136 3.23473 3.22845 3.25271 3.23112 3.22806 3.24437 3.24625 3.24625 3.23473 3.23232 3.2442 3.22136 3.25312 3.26197 3.26197 3.25271 3.22845 3.23112 3.29464 3.32267 3.29464 3.29464 3.24625 3.22806 3.24437 3.24625 3.23232 3.2442 3.22136 3.23473 3.24625 3.24437 3.24625 3.22806 3.22136 3.23232 3.2442 3.23473 3.23473 3.2442 3.22136 3.23232 3.23473 3.2442 3.22136 3.23232 3.22845 3.25271 3.23112 3.20095 3.2269 3.25312 3.26197 3.26197 3.25312 3.22845 3.23112 3.25271 3.2884 3.2884 3.2884 3.2884 3.2269 3.25312 3.20095 3.22845 3.25312 3.26197 3.26197 3.25271 3.23112 3.20095 3.2269 3.23112 3.25271 3.22845 3.2884 3.2884 3.25312 2.11188 2.11747</array>
            <array dataType="xsd:double" size="84" dictRef="x:p">2.7739 2.65701 2.77473 2.77618 2.76448 2.68472 2.74372 2.75448 2.70298 2.71758 2.71758 2.77618 2.7739 2.65701 2.77473 2.76244 2.69741 2.69741 2.68472 2.76448 2.74372 2.77667 2.48978 2.77667 2.77667 2.71758 2.75448 2.70298 2.71758 2.7739 2.65701 2.77473 2.77618 2.71758 2.70298 2.71758 2.75448 2.77473 2.7739 2.65701 2.77618 2.77618 2.65701 2.77473 2.7739 2.77618 2.65701 2.77473 2.7739 2.76448 2.68472 2.74372 2.71311 2.78163 2.76244 2.69741 2.69741 2.76244 2.76448 2.74372 2.68472 2.67578 2.67578 2.67578 2.67578 2.78163 2.76244 2.71311 2.76448 2.76244 2.69741 2.69741 2.68472 2.74372 2.71311 2.78163 2.74372 2.68472 2.76448 2.67578 2.67578 2.76244 6.17957 6.16853</array>
            <array dataType="xsd:double" size="84" dictRef="x:d">0.04488 0.04612 0.04535 0.04528 0.04491 0.04422 0.04488 0.04437 0.0486 0.0464 0.0464 0.04528 0.04488 0.04612 0.04535 0.04551 0.04282 0.04282 0.04422 0.04491 0.04488 0.048 0.05204 0.048 0.048 0.0464 0.04437 0.0486 0.0464 0.04488 0.04612 0.04535 0.04528 0.0464 0.0486 0.0464 0.04437 0.04535 0.04488 0.04612 0.04528 0.04528 0.04612 0.04535 0.04488 0.04528 0.04612 0.04535 0.04488 0.04491 0.04422 0.04488 0.04787 0.04766 0.04551 0.04282 0.04282 0.04551 0.04491 0.04488 0.04422 0.05061 0.05061 0.05061 0.05061 0.04766 0.04551 0.04787 0.04491 0.04551 0.04282 0.04282 0.04422 0.04488 0.04787 0.04766 0.04488 0.04422 0.04491 0.05061 0.05061 0.04551 1.72652 1.83477</array>
            <array dataType="xsd:double" size="84" dictRef="x:f">-1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 0.08014 0.09452</array>
            <array dataType="xsd:double" size="84" dictRef="x:g">-1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0</array>
        </module>
    </comment>

Output text.

<comment class="example.output" id="populations2">
        <module cmlx:templateRef="populations">
           <array dataType="xsd:integer" dictRef="cc:serial" size="43">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 32 33 34 35 36 37 38 39 40 41 42 43</array>
           <array dataType="xsd:string" dictRef="cc:atomType" size="43">fe n n n n n n n n n n n n n n n n n n n n n n n n c c c c c c h h h h h h h h h h h h</array>
           <array dataType="xsd:double" dictRef="x:charge" size="43">0.29209 -0.10253 -0.10253 -0.08969 -0.08969 0.03584 0.03584 -0.05936 -0.05936 -0.05027 -0.05027 -0.12596 -0.12596 -0.06467 -0.06467 -0.05369 -0.05369 -0.13139 -0.13139 -0.05562 -0.05562 -0.05202 -0.05202 -0.12955 -0.12955 0.06453 0.06453 0.06052 0.06052 0.05740 0.05740 0.21683 0.21683 0.29732 0.29732 0.21652 0.21652 0.29719 0.29719 0.22385 0.22385 0.29871 0.29871</array>
           <array dataType="xsd:double" dictRef="x:s" size="43">6.56555 3.61036 3.61036 3.60363 3.60363 3.53412 3.53412 3.75597 3.75597 3.39404 3.39404 3.72530 3.72530 3.76035 3.76035 3.39827 3.39827 3.72335 3.72335 3.75380 3.75380 3.39753 3.39753 3.72863 3.72863 3.18400 3.18400 3.18672 3.18672 3.18729 3.18729 0.76036 0.76036 0.66526 0.66526 0.76061 0.76061 0.66538 0.66538 0.75298 0.75298 0.66385 0.66385</array>
           <array dataType="xsd:double" dictRef="x:p" size="43">12.59879 3.40843 3.40843 3.40223 3.40223 3.33958 3.33958 3.19854 3.19854 3.57129 3.57129 3.29380 3.29380 3.19950 3.19950 3.57026 3.57026 3.30131 3.30131 3.19693 3.19693 3.56937 3.56937 3.29371 3.29371 2.60852 2.60852 2.60995 2.60995 2.60963 2.60963 0.02281 0.02281 0.03742 0.03742 0.02287 0.02287 0.03743 0.03743 0.02317 0.02317 0.03744 0.03744</array>
           <array dataType="xsd:double" dictRef="x:d" size="43">6.54256 0.07828 0.07828 0.07832 0.07832 0.08479 0.08479 0.09683 0.09683 0.07849 0.07849 0.09890 0.09890 0.09680 0.09680 0.07871 0.07871 0.09876 0.09876 0.09686 0.09686 0.07867 0.07867 0.09922 0.09922 0.12691 0.12691 0.12672 0.12672 0.12939 0.12939 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1</array>
           <array dataType="xsd:double" dictRef="x:f" size="43">0.00101 0.00547 0.00547 0.00550 0.00550 0.00567 0.00567 0.00801 0.00801 0.00644 0.00644 0.00795 0.00795 0.00802 0.00802 0.00645 0.00645 0.00798 0.00798 0.00803 0.00803 0.00645 0.00645 0.00799 0.00799 0.01605 0.01605 0.01610 0.01610 0.01628 0.01628 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1</array>
           <array dictRef="x:g" size="43">-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1</array>
        </module>
    </comment>

Template definition.

<templateList>  <template id="noorbital" pattern="\s+(\d+\s?\w+)\s+[-\w\.]+\s*" endPattern=".*" endPattern2="~" endOffset="0" repeat="*">    <record>{I,cc:serial}{A,cc:atomType}{F,x:charge}</record>    <transform process="addChild" dataType="cml:double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="3" dictRef="x:s" value="-1" />    <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="4" dictRef="x:p" value="-1" />    <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="5" dictRef="x:d" value="-1" />    <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="6" dictRef="x:f" value="-1" />    <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="7" dictRef="x:g" value="-1" />
        </template>  <template id="s" pattern="\s+(\d+\s?\w+)\s+[-\w\.]+\s+[-\w\.]+\s*" endPattern=".*" endPattern2="~" endOffset="0" repeat="*">    <record id="s">{I,cc:serial}{A,cc:atomType}{F,x:charge}{F,x:s}</record>    <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="4" dictRef="x:p" value="-1" />    <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="5" dictRef="x:d" value="-1" />    <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="6" dictRef="x:f" value="-1" />    <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="7" dictRef="x:g" value="-1" />
        </template>  <template id="sp" pattern="\s+(\d+\s?\w+)\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s*" endPattern=".*" endPattern2="~" endOffset="0" repeat="*">    <record id="sp">{I,cc:serial}{A,cc:atomType}{F,x:charge}{F,x:s}{F,x:p}</record>    <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="5" dictRef="x:d" value="-1" />    <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="6" dictRef="x:f" value="-1" />    <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="7" dictRef="x:g" value="-1" />
        </template>  <template id="spd" pattern="\s+(\d+\s?\w+)\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s*" endPattern=".*" endPattern2="~" endOffset="0" repeat="*">    <record id="spd">{I,cc:serial}{A,cc:atomType}{F,x:charge}{F,x:s}{F,x:p}{F,x:d}</record>    <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="6" dictRef="x:f" value="-1" />    <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="7" dictRef="x:g" value="-1" />
        </template>  <template id="spdf" pattern="\s+(\d+\s?\w+)\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s*" endPattern=".*" endPattern2="~" endOffset="0" repeat="*">    <record id="spdf">{I,cc:serial}{A,cc:atomType}{F,x:charge}{F,x:s}{F,x:p}{F,x:d}{F,x:f}</record>    <transform process="addChild" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="7" dictRef="x:g" value="-1" dataType="xsd:double" />
        </template>  <template id="spdfg" pattern="\s+(\d+\s?\w+)\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s*" endPattern=".*" endPattern2="~" endOffset="0" repeat="*">    <record id="spdfg">{I,cc:serial}{A,cc:atomType}{F,x:charge}{F,x:s}{F,x:p}{F,x:d}{F,x:f}{F,x:g}</record>
        </template>
    </templateList>
<transform process="setValue" xpath=".//cml:scalar[@dictRef='x:s'][@dataType='xsd:string']/@dataType" value="xsd:double" />
<transform process="setValue" xpath=".//cml:scalar[@dictRef='x:p'][@dataType='xsd:string']/@dataType" value="xsd:double" />
<transform process="setValue" xpath=".//cml:scalar[@dictRef='x:d'][@dataType='xsd:string']/@dataType" value="xsd:double" />
<transform process="setValue" xpath=".//cml:scalar[@dictRef='x:f'][@dataType='xsd:string']/@dataType" value="xsd:double" />
<transform process="setValue" xpath=".//cml:scalar[@dictRef='x:g'][@dataType='xsd:string']/@dataType" value="xsd:double" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:serial']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:atomType']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:charge']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:s']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:p']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:d']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:f']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:g']" />
<transform process="pullup" xpath=".//cml:array" repeat="3" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />