TABLE OF CONTENTS
- 5.6. Structural Utilities
- generic_struct_utils
- ::pwtk::atmPosTo
- ::pwtk::atmPosToBarycenter
- ::pwtk::atmPosToCartesian
- ::pwtk::atmPosToCoor
- ::pwtk::atmPosToCrystal
- ::pwtk::barycenter
- ::pwtk::boundingBox
- ::pwtk::boxify
- ::pwtk::boxifyCell
- ::pwtk::boxSize
- ::pwtk::coorToAtmPos
- ::pwtk::coorToCartesian
- ::pwtk::coorToCrystal
- ::pwtk::deleteCoor
- ::pwtk::deleteCoorRange
- ::pwtk::formatAtmPos
- ::pwtk::formatCoor
- ::pwtk::getAtmPosSegment
- ::pwtk::getNAtoms
- ::pwtk::Kmeshize
- ::pwtk::latvec2Dto3D
- ::pwtk::latvec3Dto2D
- ::pwtk::m2cell
- ::pwtk::matricize
- ::pwtk::purifyCoor
- ::pwtk::purifyVec
- ::pwtk::replaceAtom
- ::pwtk::scaleAtmPos
- ::pwtk::scaleCoor
- ::pwtk::scaleVec
- ::pwtk::shiftAtmPos
- ::pwtk::shiftCoor
- ::pwtk::supercell2D
- ::pwtk::supercell3D
- ::pwtk::vecFromTo
- nebi_struct_utils
- pwi_struct_utils
- smiles
- xsf_struct_utils
5.6. Structural Utilities
DESCRIPTION
Collection of routines that return structural data (e.g. Bravais lattice vectors, atomic coordinates). Here is a definition of a few terms:
- PrimVec -- (primitive) Bravais lattice vectors (i.e. CELL_PARAMETERS)
- PrimCoor -- atoms inside the primitive unit cell (see Coor)
- Coor -- atomic coordinates (4 fields per line): atmSymb x y z
- AtmPos -- atomic coordinates + QE if_pos(:) fields (i.e. ATOMIC_POSITIONS); 4 or 7 fields per line: atmSymb x y z [ix iy iz])
- Struct -- the whole structure: Bravais lattice vectors + atoms (i.e. CELL_PARAMETERS + ATOMIC_POSITIONS)
- XSF -- xsf format (version 1)
These routines are from various namespaces. The name-convention is explained bellow with the PWI and PWO example:
- ::pwtk::pwo::getPrimVec -- read the pw.x output file and return the Bravais lattice vectors, i.e., three lines with three numbers per line (line1 == vector-A, line2 == vector-B, line3 == vector-C)
- ::pwtk::pwi::getXSF -- return the XSF-formatted structural data from the pw.x input data