Manual says .DFTTHR takes 2 values, but needs 3

[aba]

Hi,
The Dalton 2020.0 Manual states that the keyword .DFTTHRin the *DFT INPUT section takes two numbers:

The first number determines the density threshold (contributions to a property from places where the density is below the threshold will be skipped) and the second one – orbital threshold (orbitals are assumed to be exactly 0 if they are below the threshold). The default value for DFTHR0 is 1.0D−9 and for DFTRHI is 1.0D−13

However, when performing a calculation with these two values set to 0.0, the program crashes (see output

pbe_water_monA.out

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). The screen output contains the message

Fortran runtime error: Bad real number in item 3 of list input

Suggesting that it looks for a third input value. Furthermore when looking at the tests, the file $DALTON_SOURCE/dft/test/linear-high.sh (where $DALTON_SOURCE denotes the source code directory) contains the lines

.DFTTHRESHOLD
0 0 0

again suggesting that it requires three values. With all three values set to 0.0, the program runs successfully. Have I misunderstood the description in the manual or does it indeed require three values? If so, what does the third value denote?

Thanks in advance for your answers!

[hjaaj]

I confirm this error. The third threshold is not used any more in Dalton. I will correct it in the Dalton master branch on gitlab.