Structure of the Input¶

Much of the general remarks about input for ADF apply also to related property and analysis programs, which are also described in this document.

Units of length and angle¶

Geometric lengths and angles are in units defined by:

UNITS
   length Angstrom / Bohr
   angle Degree / Radian
End

Angstrom and Bohr, respectively Degree and Radian, are recognized strings. Each of the subkeys is optional, as is the key UNITS itself. Defaults: Angstrom for lengths, and Degree for angles.

Including an external file¶

You can include an external ASCII file in the input with the INLINE key:

INLINE FileName

The file name should include the path, either absolute or relative to the run-directory. The content of the file FileName is included in the input at the point where the INLINE key occurs (the INLINE key may occur any number of times in the input).

The INLINE feature makes it easy to pack your preferred settings in one file and use them in every run with minimum input-typing effort, or can be used to include files containing the atomic coordinates.

Title, comment¶

TITLE Title

Title may be any string. The program combines it (that is, the first approximately 50 characters) with date and time of the job to construct the* job identification.* The job identification is used to stamp an identification on result files, which will be read and printed if such a file is used again, for instance as a fragment file.

The job identification will also be echoed in the output header to identify the current run. By default the date and time are combined with a dummy string. In Create mode the title is first read from the data file that supplies the basis functions etc and can then be overwritten via input.

Note that, contrary to some other programs, ADF does not take the first input record as a title.

You can put more remarks in the input file to be echoed in the standard output file; these will not become part of the job identification:

COMMENT
   text
   ...
end

The text records are copied to the output header, directly after the job identification.

The key COMMENT may occur any number of times; all text blocks are printed in the output header with a blank line between any two text blocks.

General remarks on input structure and parsing¶

Most keys are optionals. Defaults values will be used for keys that are not specified in the input
Keys/blocks can either be unique (i.e. they can appear in the input only once) or non-unique. (i.e. they can appear multiple times in the input)
The order in which keys or blocks are specified in the input does not matter. Possible exceptions to this rule are a) the content of non-standard blocks b) some non-unique keys/blocks)
Comments in the input file start with one of the following characters: #, !, :::
```
# this is a comment
! this is also a comment
:: yet another comment
```
Empty lines are ignored

The input parsing is case insensitive (except for string values):

# this:
UseSymmetry false
# is equivalent to this:
USESYMMETRY FALSE

Indentation does not matter and multiple spaces are treaded as a single space (except for string values):
```
# this:
     UseSymmetry     false
# is equivalent to this:
UseSymmetry false
```

Keys¶

Key-value pairs have the following structure:

KeyName Value

Possible types of keys:

bool key

The value is a single Boolean (logical) value. The value can be True (equivalently Yes) or False (equivalently No.). Not specifying any value is equivalent to specifying True. Example:

KeyName Yes

integer key

The value is a single integer number. Example:

KeyName 3

float key

The value is a single float number. For scientific notation, the E-notation is used (e.g. \(-2.5 \times 10^{-3}\) can be expressed as -2.5E-3). The decimal separator should be a dot (.), and not a comma (,). Example:

KeyName -2.5E-3

string key

The value is a string, which can include white spaces. Only ASCII characters are allowed. Example:

KeyName Lorem ipsum dolor sit amet

multiple_choice key

The value should be a single word among the list options for that key (the options are listed in the documentation of the key). Example:

KeyName SomeOption

integer_list key

The value is list of integer numbers. Example:

KeyName 1 6 0 9 -10

float_list key

The value is list of float numbers. The convention for float numbers is the same as for Float keys. Example:

KeywordName 0.1 1.0E-2 1.3

Blocks¶

Blocks give a hierarchical structure to the input, grouping together related keys (and possibly sub-blocks). In the input, blocks generally span multiple lines, and have the following structure:

BlockName
   KeyName1 value1
   KeyName2 value2
   ...
End

Headers

For some blocks it is possible (or necessary) to specify a header next to the block name:

BlockName someHeader
   KeyName1 value1
   KeyName2 value2
   ...
End

Compact notation

It is possible to specify multiple key-value pairs of a block on a single line using the following notation:

# This:
BlockName KeyName1=value1 KeyName2=value2

# is equivalent to this:
BlockName
   KeyName1 value1
   KeyName2 value2
End

Notes on compact notation:

Spaces (blanks) between the key, the equal sign and the value are not allowed:

# This is OK:
BlockName KeyName1=value1 KeyName2=value2

# This is NOT OK:
BlockName KeyName1 = value1 KeyName2= value2

The compact notation can be used only for following types of keys: bool, integer, float and multiple_choice. It should not be used for sting, integer_list and float_list keys
The compact notation cannot be used for blocks with headers
input units cannot be defined in compact notation

Non-standard Blocks

A special type of block is the non-standard block. These blocks are used for parts of the input that do not follow the usual key-value paradigm.

A notable example of a non-standard block is the Atoms block (in which the atomic coordinates and atom types are defined).