The Dalton 2020.0 Manual states that the keyword .DFTTHRin the *DFT INPUT section takes two numbers:
However, when performing a calculation with these two values set to 0.0, the program crashes (see output ). The screen output contains the messageThe 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
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 linesFortran runtime error: Bad real number in item 3 of list input
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?.DFTTHRESHOLD
0 0 0
Thanks in advance for your answers!