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merge function in rcsfgenerate

Open mzmansour opened this issue 1 year ago • 0 comments

When I used rcsfgenerate package for virtual excitation with many symmetries it gives more CSF than separating the same configuration with multiple symmetries, for example

code: rcsfgenerate << EOF * 0 1s(2,i)2s(2,i)2p(6,i)3s(2,)3p(5,)4s(1,*)

7s,7p,7d 0,8 2 n EOF

gives output 34987 configuration states have been generated. 34987 configuration states in the final list. Generate another list? (y/*)

Group CSFs into symmetry blocks

5 blocks were created

   block  J/P            NCSF
       1    0-           3266
       2    1-           8338
       3    2-           9923
       4    3-           8280
       5    4-           5180
       

while rcsfgenerate << EOF * 0 1s(2,i)2s(2,i)2p(6,i)3s(2,)3p(5,)4s(1,*)

7s,7p,7d 0,0 2 y 1s(2,i)2s(2,i)2p(6,i)3s(2,)3p(5,)4s(1,*)

7s,7p,7d 2,8 2 n EOF gives output 31721 configuration states have been generated. 4126 configuration states in the final list. Generate another list? (y/*)

Group CSFs into symmetry blocks

5 blocks were created

   block  J/P            NCSF
       1    0-           3266
       2    1-            195
       3    2-            335
       4    3-            235
       5    4-             95

My expectation is the merge function not working correctly!

mzmansour avatar Jan 30 '24 20:01 mzmansour