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Convergence mrcc

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This commit is contained in:
Anthony Scemama 2017-03-06 13:18:53 +01:00
parent 9ae8a25ab0
commit 8459b325ee
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
if(iand(k, 127) == 0) then
print *, "res ", k, res
end if
print *, k, res, 1.d0 - res/resold
endif
if(res < 1d-10) exit
if ( (res < 1d-10).or.(res/resold > 0.99d0) ) then
exit
endif
end do
dIj_unique(1:size(X), s) = X(1:size(X))
print *, "res ", k, res
print *, k, res, 1.d0 - res/resold
enddo