#Zmatrix angle 5 variables frozen l code#

Water Geometry Optimization with Internal CoordinatesĪ description of the various utilities that can be used to process adf.rkf can be found in other parts of this ADF manual.

#Zmatrix angle 5 variables frozen l code#

Reserved and used number of data elements (both 80), and the data type code (3: character) Value of the variable fileident in the section General. Name of (first) variable in the current section (General)Ĭharacteristics of the data: 6 elements reserved on file for the variable, 6 data elements actually used, 3=integer code for the data type: character The number of used elements is relevant for interpreting the data, the number of reserved elements has only relevance for the management of data on the file by kf-specific modules and utilities Īn integer code for the data type: 1=integer, 2=real, 3=character, 4=logical Ī typical case of the contents of adf.rkf obtained by dmpkf operating on the binary adf.rkf file from an optimization run on H2O would be: In virtually all cases the number of used elements is equal to the number of reserved elements. The number of data elements actually used for the variable.

The number of data elements reserved on the file for the variable Three integers coding for the data of the variable: The resulting ASCII file contains for all variables on the file: Each variable may be an array or a scalar and may be integer, real, logical or character type.Ī complete dump of the contents of adf.rkf is obtained with dmpkf. Each section contains a number of variables. The data on adf.rkf is organized in Sections which group together related data. ) and size (number of array elements) and grouped in named sections. The output should be more or less self-documenting: all variables are listed by name, type (integer, real. Then transport the ASCII file to the other machine, and make a binary out of it again.Īnother utility ( pkf) can be used to obtain a summary of the contents of adf.rkf. This facility is also useful when you intend to use a adf.rkf result file produced on one type of hardware, for a continuation run on a quite different computer: Transform the binary file to ASCII format with the KF utilities on the first machine. The contents of adf.rkf is keyword-accessible and you may use the KF utilities (see Scripting Section) for conversion of adf.rkf from binary to ASCII format and vice versa. Part of what used to be on TAPE21 is since the AMSification of ADF in ams.rkf. You can use it as a fragment file in a subsequent calculation on a bigger molecule, where the current one may be a part, or in an analysis program. It contains information about the calculation. It is a KF file: Direct-Access, binary, and keyword driven. Adf.rkf is the general result file of an ADF calculation.