magnetic ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
Template attributes ​
| Attribute | Value |
|---|---|
| source | QuantumEspresso log |
| id | magnetic |
| name | Magnetic moment per site |
| pattern | \s+Magnetic\smoment\sper\ssite:.* |
| endPattern | \s* |
| repeat | * |
| xml:base | magnetic.xml |
Input ​
Magnetic moment per site:
atom: 1 charge: 12.3499 magn: 2.4587 constr: 0.0000
atom: 2 charge: 12.3538 magn: -2.4176 constr: 0.0000
atom: 3 charge: 12.3424 magn: 3.5943 constr: 0.0000
atom: 4 charge: 12.2145 magn: -3.4843 constr: 0.0000
atom: 5 charge: 12.2910 magn: 3.5614 constr: 0.0000
atom: 6 charge: 12.3479 magn: -3.5867 constr: 0.0000
atom: 7 charge: 12.3243 magn: 3.5820 constr: 0.0000
atom: 8 charge: 12.3418 magn: -3.5882 constr: 0.0000
atom: 9 charge: 12.3492 magn: 3.5872 constr: 0.0000
atom: 10 charge: 12.2927 magn: -3.5630 constr: 0.0000
atom: 11 charge: 12.2160 magn: 3.4846 constr: 0.0000
atom: 12 charge: 12.3399 magn: -3.5876 constr: 0.0000
atom: 13 charge: 1.9907 magn: 0.0354 constr: 0.0000
atom: 14 charge: 2.0245 magn: 0.0565 constr: 0.0000
atom: 15 charge: 1.9741 magn: -0.0098 constr: 0.0000
atom: 16 charge: 1.9740 magn: 0.0098 constr: 0.0000
atom: 17 charge: 2.0016 magn: -0.0488 constr: 0.0000
atom: 18 charge: 2.0002 magn: 0.0602 constr: 0.0000
atom: 19 charge: 1.9991 magn: -0.0601 constr: 0.0000
atom: 20 charge: 2.0027 magn: 0.0490 constr: 0.0000
atom: 21 charge: 2.0286 magn: 0.0550 constr: 0.0000
atom: 22 charge: 2.0558 magn: -0.0007 constr: 0.0000
atom: 23 charge: 2.0558 magn: 0.0007 constr: 0.0000
atom: 24 charge: 2.0532 magn: 0.0047 constr: 0.0000
atom: 25 charge: 2.0530 magn: 0.0031 constr: 0.0000
atom: 26 charge: 2.0525 magn: 0.0015 constr: 0.0000
atom: 27 charge: 2.0563 magn: 0.0000 constr: 0.0000
atom: 28 charge: 2.0089 magn: -0.0488 constr: 0.0000
atom: 29 charge: 2.0182 magn: -0.0590 constr: 0.0000
atom: 30 charge: 2.0446 magn: -0.0053 constr: 0.0000
atom: 31 charge: 2.0537 magn: -0.0040 constr: 0.0000
atom: 32 charge: 2.0536 magn: -0.0032 constr: 0.0000
atom: 33 charge: 2.0108 magn: -0.0470 constr: 0.0000
atom: 34 charge: 12.1612 magn: 2.4351 constr: 0.0000
atom: 35 charge: 12.3511 magn: -2.4588 constr: 0.0000
atom: 36 charge: 12.3460 magn: 3.5960 constr: 0.0000
atom: 37 charge: 12.2555 magn: -3.2375 constr: 0.0000
atom: 38 charge: 12.2913 magn: 3.5626 constr: 0.0000
atom: 39 charge: 12.3455 magn: -3.5862 constr: 0.0000
atom: 40 charge: 12.3406 magn: 3.5879 constr: 0.0000
atom: 41 charge: 12.3324 magn: -3.5848 constr: 0.0000
atom: 42 charge: 12.3491 magn: 3.5880 constr: 0.0000
atom: 43 charge: 12.2861 magn: -3.5557 constr: 0.0000
atom: 44 charge: 12.2677 magn: 3.3899 constr: 0.0000
atom: 45 charge: 12.3430 magn: -3.5945 constr: 0.0000
atom: 46 charge: 2.0192 magn: 0.0590 constr: 0.0000
atom: 47 charge: 2.0099 magn: 0.0488 constr: 0.0000
atom: 48 charge: 1.9834 magn: 0.0166 constr: 0.0000
atom: 49 charge: 1.9825 magn: -0.0043 constr: 0.0000
atom: 50 charge: 1.9603 magn: 0.0202 constr: 0.0000
atom: 51 charge: 1.9819 magn: 0.0505 constr: 0.0000
atom: 52 charge: 1.9813 magn: 0.0116 constr: 0.0000
atom: 53 charge: 1.9936 magn: 0.0512 constr: 0.0000
atom: 54 charge: 2.0168 magn: 0.0579 constr: 0.0000
atom: 55 charge: 2.0555 magn: 0.0005 constr: 0.0000
atom: 56 charge: 2.0564 magn: 0.0010 constr: 0.0000
atom: 57 charge: 2.0495 magn: 0.0049 constr: 0.0000
atom: 58 charge: 2.0484 magn: 0.0044 constr: 0.0000
atom: 59 charge: 2.0497 magn: 0.0063 constr: 0.0000
atom: 60 charge: 2.0556 magn: 0.0002 constr: 0.0000
atom: 61 charge: 2.0151 magn: -0.0603 constr: 0.0000
atom: 62 charge: 2.0221 magn: -0.0591 constr: 0.0000
atom: 63 charge: 2.0538 magn: -0.0047 constr: 0.0000
atom: 64 charge: 2.0503 magn: -0.0063 constr: 0.0000
atom: 65 charge: 2.0430 magn: -0.0055 constr: 0.0000
atom: 66 charge: 2.0276 magn: -0.0549 constr: 0.0000
atom: 67 charge: 12.3526 magn: 2.4175 constr: 0.0000
atom: 68 charge: 12.3477 magn: -2.4301 constr: 0.0000
atom: 69 charge: 12.3392 magn: 3.5874 constr: 0.0000
atom: 70 charge: 12.2664 magn: -3.3897 constr: 0.0000
atom: 71 charge: 12.2917 magn: 3.5610 constr: 0.0000
atom: 72 charge: 12.3477 magn: -3.5876 constr: 0.0000
atom: 73 charge: 12.3334 magn: 3.5849 constr: 0.0000
atom: 74 charge: 12.3256 magn: -3.5823 constr: 0.0000
atom: 75 charge: 12.3469 magn: 3.5867 constr: 0.0000
atom: 76 charge: 12.2924 magn: -3.5618 constr: 0.0000
atom: 77 charge: 12.2569 magn: 3.2378 constr: 0.0000
atom: 78 charge: 12.3416 magn: -3.5945 constr: 0.0000
atom: 79 charge: 2.0322 magn: 0.0557 constr: 0.0000
atom: 80 charge: 1.9947 magn: 0.0468 constr: 0.0000
atom: 81 charge: 1.9813 magn: 0.0044 constr: 0.0000
atom: 82 charge: 1.9846 magn: -0.0165 constr: 0.0000
atom: 83 charge: 1.9926 magn: -0.0510 constr: 0.0000
atom: 84 charge: 1.9825 magn: -0.0115 constr: 0.0000
atom: 85 charge: 1.9806 magn: -0.0503 constr: 0.0000
atom: 86 charge: 1.9616 magn: -0.0201 constr: 0.0000
atom: 87 charge: 2.0117 magn: 0.0470 constr: 0.0000
atom: 88 charge: 2.0564 magn: -0.0009 constr: 0.0000
atom: 89 charge: 2.0555 magn: -0.0005 constr: 0.0000
atom: 90 charge: 2.0441 magn: 0.0052 constr: 0.0000
atom: 91 charge: 2.0424 magn: 0.0055 constr: 0.0000
atom: 92 charge: 2.0428 magn: 0.0051 constr: 0.0000
atom: 93 charge: 2.0556 magn: -0.0002 constr: 0.0000
atom: 94 charge: 2.0235 magn: -0.0565 constr: 0.0000
atom: 95 charge: 1.9897 magn: -0.0354 constr: 0.0000
atom: 96 charge: 2.0508 magn: -0.0037 constr: 0.0000
atom: 97 charge: 2.0433 magn: -0.0052 constr: 0.0000
atom: 98 charge: 2.0490 magn: -0.0044 constr: 0.0000
atom: 99 charge: 2.0095 magn: -0.0551 constr: 0.0000
atom: 100 charge: 12.3465 magn: 2.4299 constr: 0.0000
atom: 101 charge: 12.1623 magn: -2.4356 constr: 0.0000
atom: 102 charge: 12.3409 magn: 3.5943 constr: 0.0000
atom: 103 charge: 12.2395 magn: -3.3551 constr: 0.0000
atom: 104 charge: 12.2848 magn: 3.5553 constr: 0.0000
atom: 105 charge: 12.3467 magn: -3.5876 constr: 0.0000
atom: 106 charge: 12.3312 magn: 3.5845 constr: 0.0000
atom: 107 charge: 12.3346 magn: -3.5853 constr: 0.0000
atom: 108 charge: 12.3481 magn: 3.5880 constr: 0.0000
atom: 109 charge: 12.2931 magn: -3.5614 constr: 0.0000
atom: 110 charge: 12.2409 magn: 3.3555 constr: 0.0000
atom: 111 charge: 12.3466 magn: -3.5962 constr: 0.0000
atom: 112 charge: 2.0231 magn: 0.0591 constr: 0.0000
atom: 113 charge: 2.0162 magn: 0.0603 constr: 0.0000
atom: 114 charge: 1.9828 magn: -0.0040 constr: 0.0000
atom: 115 charge: 1.9840 magn: 0.0041 constr: 0.0000
atom: 116 charge: 1.9473 magn: -0.0109 constr: 0.0000
atom: 117 charge: 1.8704 magn: 0.0782 constr: 0.0000
atom: 118 charge: 1.8692 magn: -0.0779 constr: 0.0000
atom: 119 charge: 1.9487 magn: 0.0110 constr: 0.0000
atom: 120 charge: 2.0105 magn: 0.0552 constr: 0.0000
atom: 121 charge: 2.0559 magn: -0.0001 constr: 0.0000
atom: 122 charge: 2.0559 magn: 0.0001 constr: 0.0000
atom: 123 charge: 2.0502 magn: 0.0037 constr: 0.0000
atom: 124 charge: 2.0489 magn: 0.0039 constr: 0.0000
atom: 125 charge: 2.0532 magn: 0.0040 constr: 0.0000
atom: 126 charge: 2.0552 magn: 0.0000 constr: 0.0000
atom: 127 charge: 1.9937 magn: -0.0468 constr: 0.0000
atom: 128 charge: 2.0312 magn: -0.0556 constr: 0.0000
atom: 129 charge: 2.0500 magn: -0.0049 constr: 0.0000
atom: 130 charge: 2.0530 magn: -0.0015 constr: 0.0000
atom: 131 charge: 2.0494 magn: -0.0040 constr: 0.0000
atom: 132 charge: 2.0158 magn: -0.0579 constr: 0.0000
atom: 133 charge: 0.3597 magn: 0.0045 constr: 0.0000
atom: 134 charge: 0.3605 magn: -0.0045 constr: 0.0000
Output text ​
xml
<comment class="example.output" id="magnetic">
<module cmlx:templateRef="magnetic">
<array dataType="xsd:integer" dictRef="cc:serial" size="134">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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
<array dataType="xsd:double" dictRef="qex:charge" size="134">12.3499 12.3538 12.3424 12.2145 12.2910 12.3479 12.3243 12.3418 12.3492 12.2927 12.2160 12.3399 1.9907 2.0245 1.9741 1.9740 2.0016 2.0002 1.9991 2.0027 2.0286 2.0558 2.0558 2.0532 2.0530 2.0525 2.0563 2.0089 2.0182 2.0446 2.0537 2.0536 2.0108 12.1612 12.3511 12.3460 12.2555 12.2913 12.3455 12.3406 12.3324 12.3491 12.2861 12.2677 12.3430 2.0192 2.0099 1.9834 1.9825 1.9603 1.9819 1.9813 1.9936 2.0168 2.0555 2.0564 2.0495 2.0484 2.0497 2.0556 2.0151 2.0221 2.0538 2.0503 2.0430 2.0276 12.3526 12.3477 12.3392 12.2664 12.2917 12.3477 12.3334 12.3256 12.3469 12.2924 12.2569 12.3416 2.0322 1.9947 1.9813 1.9846 1.9926 1.9825 1.9806 1.9616 2.0117 2.0564 2.0555 2.0441 2.0424 2.0428 2.0556 2.0235 1.9897 2.0508 2.0433 2.0490 2.0095 12.3465 12.1623 12.3409 12.2395 12.2848 12.3467 12.3312 12.3346 12.3481 12.2931 12.2409 12.3466 2.0231 2.0162 1.9828 1.9840 1.9473 1.8704 1.8692 1.9487 2.0105 2.0559 2.0559 2.0502 2.0489 2.0532 2.0552 1.9937 2.0312 2.0500 2.0530 2.0494 2.0158 0.3597 0.3605</array>
<array dataType="xsd:double" dictRef="qex:magn" size="134">2.4587 -2.4176 3.5943 -3.4843 3.5614 -3.5867 3.5820 -3.5882 3.5872 -3.5630 3.4846 -3.5876 0.0354 0.0565 -0.0098 0.0098 -0.0488 0.0602 -0.0601 0.0490 0.0550 -0.0007 0.0007 0.0047 0.0031 0.0015 0.0000 -0.0488 -0.0590 -0.0053 -0.0040 -0.0032 -0.0470 2.4351 -2.4588 3.5960 -3.2375 3.5626 -3.5862 3.5879 -3.5848 3.5880 -3.5557 3.3899 -3.5945 0.0590 0.0488 0.0166 -0.0043 0.0202 0.0505 0.0116 0.0512 0.0579 0.0005 0.0010 0.0049 0.0044 0.0063 0.0002 -0.0603 -0.0591 -0.0047 -0.0063 -0.0055 -0.0549 2.4175 -2.4301 3.5874 -3.3897 3.5610 -3.5876 3.5849 -3.5823 3.5867 -3.5618 3.2378 -3.5945 0.0557 0.0468 0.0044 -0.0165 -0.0510 -0.0115 -0.0503 -0.0201 0.0470 -0.0009 -0.0005 0.0052 0.0055 0.0051 -0.0002 -0.0565 -0.0354 -0.0037 -0.0052 -0.0044 -0.0551 2.4299 -2.4356 3.5943 -3.3551 3.5553 -3.5876 3.5845 -3.5853 3.5880 -3.5614 3.3555 -3.5962 0.0591 0.0603 -0.0040 0.0041 -0.0109 0.0782 -0.0779 0.0110 0.0552 -0.0001 0.0001 0.0037 0.0039 0.0040 0.0000 -0.0468 -0.0556 -0.0049 -0.0015 -0.0040 -0.0579 0.0045 -0.0045</array>
<array dataType="xsd:double" dictRef="qex:constr" size="134">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 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 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 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 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 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>
</comment>Template definition ​
xml
<record repeat="1" />
<record repeat="*" makeArray="true">\s+atom:{I,cc:serial}charge:{F,qex:charge}magn:{F,qex:magn}constr:{F,qex:constr}</record>
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath="./cml:list" />