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protection against case where a single electron is present ... correl. energy=0

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This commit is contained in:
Edoardo Apra 2015-08-12 23:45:12 +00:00
parent b77c96f06d
commit bacf87e3ff
1 changed files with 5 additions and 0 deletions
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5
src/mp2_grad/mp2_energy.F
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@ -392,6 +392,10 @@ c flag and scaling factors for SCS-MP2
write(6,'('' SCS-MP2 = '', l1)') scs
call util_flush(6)
endif
c
c this protect against cases where a single electron is present
c
if(noa_active+nob_active.lt.2) goto 1984
c
c... A note on notation: arrays for four index quantities of pure spin
c... denoted with a _a on the end. Mixed spin case with a _b. On first
@ -553,6 +557,7 @@ c
endif
end if
end if
1984 continue
c
c Tally up the total energy
c