You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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
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/*)
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
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
My expectation is the merge function not working correctly!
The text was updated successfully, but these errors were encountered: