ADF – Neu in ADF 2018

Neu in ADF 2018

The new features and improvements in the molecular DFT code are mostly focused on excited states, bringing more powerful tools to study nanoparticles and organic electronics.

Highlights in ADF 2018

Complete list of new functionalities in the ADF 2018 release

Apart from this new functionality and performance improvements, certain bugs have been fixed.

New input parsing

The input file parsing for ADF and its properties programs has changed from the 2017 to the 2018 version.

New syntax for a few keywords

In order to adapt ADF to the new (more strict) input format, the syntax of a few keywords had to be changed. The following table contains the list of keywords that have changed in the ADF2018. Note that the block key DEFINE was removed.

ADF2017 key ADF2018 key / comments
CorePotentials CorePotentials is now a block (and not an general key/block)
Define removed
Dependency Dependency is now a block (and not a key)
EField Split into EField and PointCharges
ETSNOCV ETSNOCV is now a block (and not a key)
Excitations -> Davidson Excitations -> Davidson is now a block (and not a key)
Excitations -> Exact Excitations -> Exact is now a block (and not a key)
Geometry -> Converge Value Geometry -> Converge -> Grad Value
Geometry -> Frequencies Geometry -> Frequencies is now a block (and not a key)
Geometry -> TransitionState Geometry -> TransitionState is now a block (and not a key)
Integration Value Integration -> Accint Value
LinearScaling LinearScaling is now a block (and not an general key/block)
ModifyStartPotential ModifyStartPotential is now a block (and not an general key/block)
Occupations Split into Occupations and IrrepOccupations
Restart -> Value Restart -> File -> Value
Response -> Units Removed optional units for FrqBeg and FrqEnd in Response block
SCF -> ADIIS SCF -> ADIIS is now a block (and not a key)
SCF -> ARH SCF -> ARH is now a block (and not a key)
SCF -> DIIS SCF -> DIIS is now a block (and not a key)
SlaterDeterminants SlaterDeterminants is now a block (and not an general key/block)
SOPert SOPert is now a block (and not a key)
Thermo -> T Split into Thermo -> TMin and TMax

Strict parsing of input file

In ADF2018 exact keyword matching is used, meaning that keywords abbreviations (or extensions) are not allowed. In ADF2017 (and previous versions) the parsing of the input file was tolerant and it would allow for abbreviations and extension of keywords.

In the example below, only the first version is allowed in ADF2018, while the second and third version will trigger an input syntax error:

# This is the proper input syntax:  
SCF
     Converge 1.0E-7  
End    

# In ADF2017 you could (for some keywords) use abbreviations. e.g.:  
SCF
     Conv 1.0E-7  
End    

# or extensions. e.g.:  
SCF
     Convergence 1.0E-7  
End    

# Keywords abbreviations and extensions are NOT ALLOWED in ADF2018:  

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