TABLE OF CONTENTS
- 4.6. StructuralUtilities
- ::pwtk::xsf
- generic_struct_utils
- ::pwtk::atmPosToCoor
- ::pwtk::coorToAtmPos
- ::pwtk::deleteCoor
- ::pwtk::deleteCoorRange
- ::pwtk::getNAtoms
- ::pwtk::norm
- ::pwtk::norm3
- ::pwtk::purifyCoor
- ::pwtk::purifyVec
- ::pwtk::scaleAtmPos
- ::pwtk::scaleCoor
- ::pwtk::scaleVec
- ::pwtk::shiftAtmPos
- ::pwtk::shiftCoor
- pwi_struct_utils
- ::pwtk::pwi::coorToAtmPos
- ::pwtk::pwi::getAtmPos
- ::pwtk::pwi::getAtmSymbList
- ::pwtk::pwi::getNAtoms
- ::pwtk::pwi::getNTyp
- ::pwtk::pwi::getPrimVec
- ::pwtk::pwi::getXSF
- ::pwtk::pwi::getXSFPrimCoor
- ::pwtk::pwi::getXSFPrimVec
- pwo_struct_utils
- ::pwtk::pwo::getAtmPos
- ::pwtk::pwo::getNAtoms
- ::pwtk::pwo::getPrimVec
- ::pwtk::pwo::getStruct
- ::pwtk::pwo::getStructData
- ::pwtk::pwo::getXSF
- ::pwtk::pwo::getXSFPrimCoor
- ::pwtk::pwo::getXSFPrimVec
- xsf_struct_utils
4.6. StructuralUtilities
DESCRIPTION
Collection of routines that return some structure data (e.g. lattice, atomic coordinates). Here is a definition of few terms:
- PrimVec -- (primitive) lattice vectors (i.e. CELL_PARAMETERS)
- PrimCoor -- see Coor
- Coor -- atomic coordinate records (4 fields/record): atmSymb x y z
- AtmPos -- atomic coordinates + if_pos(:) fields (i.e. ATOMIC_POSITIONS: 4 or 7 fields/record, that is: atmSymb x y z [ix iy iz])
- Struct -- the whole structure: 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 lattice vectors in matrix form (i.e. 3x3)
- ::pwtk::pwi::getXSF -- return the XSF-formatted structural data from the pw.x input data