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merge function in rcsfgenerate #116

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mzmansour opened this issue Jan 30, 2024 · 0 comments
Open

merge function in rcsfgenerate #116

mzmansour opened this issue Jan 30, 2024 · 0 comments

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@mzmansour
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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!

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