| 5:07:12 PM PST - Mon, Nov 26th 2012 |
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I am running a test CCSD/cc-pVTZ job on a neutral Li atom, with an ROHF reference. The job completes fine, but I have a question about the output generated with 'print "t2"' in the tce block.
I see two types of output lines that look important. One is of the form
#1 #2 #3 #4 has been assigned to node X
which looks from the source like specification of the double excitation (#s 1 and 2 particle orbitals, 3 and 4 hole orbitals).
The second line type is more cryptic. An example,
1 1 -0.8258539073E-04
The second integer in the test run is always "1", but the first runs to 289. I would guess the floats are amplitudes, but what are the integers?
Also, the two line types are interspersed with each other; sometimes the first type of line occurs without the second type, and other times there follows 1+ lines of the second type:
...
t2
-------------------------
4 6 3 3 has been assigned to node 0
4 7 1 1 has been assigned to node 0
4 7 1 2 has been assigned to node 0
4 7 1 3 has been assigned to node 0
t2
-------------------------
1 1 -0.8258539073E-04
Is this intentional (for example, a 3-->4 + 3-->6 excitation is nonsensical because there is only 1 electron in block 3), or are multiple MPI tasks printing on top of each other?
Thanks
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