TABLE OF CONTENTS
::pwtk::pwo::getPrimVec
SYNOPSIS
proc ::pwtk::pwo::getPrimVec {args} {
USAGE
::pwtk::pwo::getPrimVec ?-k? pwoFile ?index?
DESCRIPTION
Get the index-th primitive vectors (CELL_PARAMETERS card) from the pw.x output file.
RETURN VALUE
If -k option is specified then it returns primitive vectors with keyword line, e.g.:
CELL_PARAMETERS (alat)
ax ay az
bx by bz
cx cy cz
otherwise it returns:
ax ay az
bx by bz
cx cy cz
BEWARE
CELL_PARAMETERS card is returned only if the card is found in the PWO output file unless index==0 or index==end (in this case, the initial lattice-vectors are returned; for index==end, the initial lattice-vectors are returned if CELL_PARAMETERS records are missing in the output).
ARGUMENTS
- -k -- (optional) option to request to include the CELL_PARAMETERS line in the result
- pwoFile -- pw.x output file
- index -- (optional, default = end) sequential index of the lattice vectors to extract. The input vectors have an index of 0, while for the last vectors the "end" string can be used.
SOURCE
return [eval ::pwtk::pwo::getStructData vectors $args] }