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Program displacement

This program calculates atom displacements between 2 configurations an input and a reference structure files. The value of the total strain in the input structure can be calculated on each atom by finite differences using this displacement field and its variation in a neighbourhood sphere. The progam can also calculate elastic and plastic strain, Nye tensors, density of Burgers vector using the method described in: C. S. Hartley and Y. Mishin, Acta Mater. 53, 1313 (2005). Reference crystallographic patterns have to be defined to associate each atom with one of these patterns. See variables: patternFile, patternAngleThreshold, patternSelectionMethod, rNeigh Execution: ========= displacement input.dat where input.dat is the input file If input.dat="-", the input is read from current unit (keyboard or piped other command like echo) Structure of the input file: =========================== The input file contains only the namelist input &input ... //

Namelist input

Variables: inpFile, refFile, inpXyz, inpCfg, inpGin, inpSiesta, inpNDM, inpLammps, inpPoscar, refXyz, refCfg, refGin, refSiesta, refNDM, refLammps, refPoscar, imm, duplicate, lat, rotate, rot, translate, uTranslate, clipAtom, clipDisplacement, alat, fixGravity, patternFile, patternAngleThreshold, patternSelectionMethod, rNeigh, max_nNeigh, bNye, lNye, outFile, outXyz, outCfg, outOnlyAtoms, outLammps, outPoscar, out_alat, initial, out_displacement, out_gradDisplacement, out_strain, EulerLagrange, out_gradElasticDisplacement, out_elasticStrain, out_plasticStrain, out_nye, out_BurgersDensity, out_neighbours, out_pattern, verbosity, debug,
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