QS, MAP_CONSISTENT in v7.1 not in v8.2

[jay johal]

Hi all,

I was hoping someone could explain the use of the former term MAP_CONSISTENT in v7.1 of the code in the QS block. I have an old input file that runs if I remove that term in 8.2 but I'm just not sure what that parameter was doing and how to include it in the newer version. In the 7.1 manual it read:

MAP_CONSISTENT {Logical}

Compute the exact derivative (Hks) of the energy with respect to the density matrix. This is slightly more expensive than using an approximate computation, but consistent mapping can improve the stability of the SCF procedure, especially for a tight EPS_SCF and a less tight EPS_DEFAULT.  [Edit on GitHub]

This keyword cannot be repeated and it expects precisely one logical.

The lone keyword behaves as a switch to .TRUE.

Default value: .TRUE.

Thank You

Jay Johal

[Thomas Kühne]

Dear Jay Johal, 

MAP_CONSISTENT is default since v8.0 and not an option anymore. 

The benefits outweight the minimal increased computational cost so 

that there is no point in turning it off. Simply remove the keyword from 

your old input and everything should be fine … 

Best, 

Thomas Kühne

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Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

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