mixed.ci.coeffs

Table 619. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idmixed.ci.coeffs
nameThe CI coefficients for the MIXED states
pattern\s*The\sCI\scoefficients\sfor\sthe\sMIXED\sstate.*
endPattern.*[0-9]{4,}\s*$\s*
endPattern2~
endOffset2
repeat*
xml:basemodules/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>