What’s new in ADF 2018¶
New features¶
In comparison to ADF 2017, the ADF 2018 release offers the following new functionality:
- Spectroscopy
- Transport properties
- Analysis
- excitation energies: charge-transfer descriptors
- excitation energies: SFO analysis
- NBO6 update
- more analysis options for eXcited Constrained DFT (XCDFT)
- real-space bond energy decomposition (interacting quantum atoms, IQA)
- bond energy analysis in which all virtual orbitals are removed from the fragments
- to study the electrostatic effect if one places fragments together
- to study the electron pair bonding in case of two open shell fragments
- Accuracy and performance
- Default settings changed
- Input handling
- Strict parsing
- Some keywords changed
- DEFINE key removed
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 we use exact keyword matching, 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: