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Merge branch 'master' of github.com:scemama/quantum_package

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Anthony Scemama 2017-03-06 13:20:07 +01:00
commit 61fd771687
1 changed files with 7 additions and 4 deletions
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11
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -790,13 +790,16 @@ END_PROVIDER
resold = res resold = res
if(iand(k, 127) == 0) then if(iand(k, 127) == 0) then
print *, "res ", k, res print *, k, res, 1.d0 - res/resold
end if endif
if(res < 1d-10) exit if ( (res < 1d-10).or.(res/resold > 0.99d0) ) then
exit
endif
end do end do
dIj_unique(1:size(X), s) = X(1:size(X)) dIj_unique(1:size(X), s) = X(1:size(X))
print *, "res ", k, res print *, k, res, 1.d0 - res/resold
enddo enddo