mixed.ci.coeffs¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | mixed.ci.coeffs |
| name | The CI coefficients for the MIXED states |
| pattern | \s*The\sCI\scoefficients\sfor\sthe\sMIXED\sstate.* |
| endPattern | .*[0-9]{4,}\s*$\s* |
| endPattern2 | ~ |
| endOffset | 2 |
| repeat | * |
| xml:base | modules/ci/mixed.ci.coeffs.xml |
Comment
The CI coefficients for the MIXED state nr. 1
--------------------------------------------------------------------------------
CI COEFFICIENTS LARGER THAN 0.50D-01
Occupation of active orbitals, and spin coupling
of open shells. (u,d: Spin up or down).
SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk)
Conf SGUGA info Occupation Coef Weight
8 ( 2:1: 1/ 2) u20uu -0.771390 0.595043
10 ( 2:1: 1/ 4) uduuu 0.306685 0.094056
12 ( 2:1: 1/ 6) uuduu -0.177065 0.031352
13 ( 2:1: 1/ 7) u02uu 0.434433 0.188732
16 ( 3:1: 2/ 1) uuudu -0.237319 0.056320
17 ( 3:1: 3/ 1) uuuud 0.185033 0.034237
Input
The CI coefficients for the MIXED state nr. 1
--------------------------------------------------------------------------------
CI COEFFICIENTS LARGER THAN 0.50D-01
Occupation of active orbitals, and spin coupling
of open shells. (u,d: Spin up or down).
ConfOccupation Coef Weight
2 uuu0u 0.184637 0.034091
3 uu0uu 0.369859 0.136796
4 u0uuu -0.716900 0.513946
5 0uuuu -0.561385 0.315153
Output text
<comment class="example.output" id="ci.coeffs">
<module cmlx:templateRef="ci.coeffs">
<scalar dataType="xsd:integer" dictRef="m:mixedstate">1</scalar>
<array dataType="xsd:integer" dictRef="m:configuration" size="3">2 3 4</array>
<array dataType="xsd:string" delimiter="|" dictRef="x:value" size="3">uuu0u|uu0uu|u0uuu</array>
<array dataType="xsd:double" dictRef="m:coeff" size="3">0.184637 0.369859 -0.716900</array>
<array dataType="xsd:double" dictRef="m:weight" size="3">0.034091 0.136796 0.513946</array>
</module>
</comment>
Output text
<comment class="example.output" id="ci.coeffs2">
<module cmlx:templateRef="mixed.ci.coeffs">
<scalar dataType="xsd:integer" dictRef="m:mixedstate">1</scalar>
<array dataType="xsd:integer" dictRef="m:configuration" size="6">8 10 12 13 16 17</array>
<array dataType="xsd:string" delimiter="|" dictRef="m:sguga" size="6">2:1: 1/ 2|2:1: 1/ 4|2:1: 1/ 6|2:1: 1/ 7|3:1: 2/ 1|3:1: 3/ 1</array>
<array dataType="xsd:string" delimiter="|" dictRef="x:value" size="6">u20uu|uduuu|uuduu|u02uu|uuudu|uuuud</array>
<array dataType="xsd:double" dictRef="m:coeff" size="6">-0.771390 0.306685 -0.177065 0.434433 -0.237319 0.185033</array>
<array dataType="xsd:double" dictRef="m:weight" size="6">0.595043 0.094056 0.031352 0.188732 0.056320 0.034237</array>
</module>
</comment>
Template definition
<record>\s*The\sCI\scoefficients\sfor\sthe\sMIXED\sstate\s*nr\.{I,m:mixedstate}</record>
<template pattern="\s*ConfOccupation\s*Coef\s*Weight.*" endPattern="~"> <record repeat="2" /> <record repeat="*">{I,m:configuration}\s+{X,x:value}\s+{F,m:coeff}\s+{F,m:weight}</record> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:configuration']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:value']" delimiter="|" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:coeff']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:weight']" />
</template>
<template pattern="\s*Conf\s*SGUGA\sinfo\sOccupation\s*Coef\s*Weight.*" endPattern="~" endOffset="1"> <record /> <record repeat="*">{I,m:configuration}\s+\({X,m:sguga}\)\s+{X,x:value}\s+{F,m:coeff}\s+{F,m:weight}</record> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:sguga']" delimiter="|" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:configuration']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:value']" delimiter="|" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:coeff']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:weight']" />
</template>
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="move" xpath=".//cml:array" to="." />
<transform process="delete" xpath=".//cml:list" />
<transform process="delete" xpath=".//cml:module" />