ci.expansion

Table 617. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idci.expansion
nameCI expansion specifications
pattern.*CI\sexpansion\sspecifications.*
endPattern.*[0-9]$\s*(\-\-)?\s*
endOffset1
repeat*
xml:basemodules/ci/ci.expansion.xml


Input. 

     CI expansion specifications:
      ----------------------------
 
      Number of configuration state fnc.        10
      Number of determinants                    10
      Number of root(s) required                 7
      Root chosen for geometry opt.              7
      CI roots used                              1     2     3     4     5     6     7
      weights                                0.143 0.143 0.143 0.143 0.143 0.143 0.143
      highest root included in the CI            7
      max. size of the explicit Hamiltonian     10
 

Input. 

      CI expansion specifications:
      ----------------------------

      Number of configuration state fnc.      1764
      Number of determinants                  2485
      Number of root(s) required                 1
      CI root used                               1
      highest root included in the CI            1
      Root passed to geometry opt.               1

Output text. 

<comment class="example.output" id="ci.expansion">
  	<module cmlx:templateRef="ci.expansion">
	    <scalar dataType="xsd:integer" dictRef="m:conffnc">10</scalar>
	    <scalar dataType="xsd:integer" dictRef="m:determinants">10</scalar>
	    <scalar dataType="xsd:integer" dictRef="m:requiredroot">7</scalar>
	    <scalar dataType="xsd:integer" dictRef="m:chosenroot">7</scalar>
	    <array dataType="xsd:integer" dictRef="m:ciroots" size="7">1 2 3 4 5 6 7</array>
	    <array dataType="xsd:double" dictRef="m:rootweight" size="7">0.143 0.143 0.143 0.143 0.143 0.143 0.143</array>
	    <scalar dataType="xsd:integer" dictRef="m:highestroot">7</scalar>
	    <scalar dataType="xsd:integer" dictRef="m:maxsizehamilt">10</scalar>
	 </module>
  </comment>

Output text. 

<comment class="example.output" id="ci.expansion2">     
	  <module cmlx:templateRef="ci.expansion">
	     <scalar dataType="xsd:integer" dictRef="m:conffnc">1764</scalar>
	     <scalar dataType="xsd:integer" dictRef="m:determinants">2485</scalar>
	     <scalar dataType="xsd:integer" dictRef="m:requiredroot">1</scalar>
	     <array dataType="xsd:integer" dictRef="m:ciroots" size="1">1</array>
	     <scalar dataType="xsd:integer" dictRef="m:highestroot">1</scalar>
	     <scalar dataType="xsd:integer" dictRef="m:passedroot">1</scalar>
	  </module>
  </comment>