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hessian

esta.xtbBag.hessian

reading full hessian from xtb hessian output file

get_full_hessian(fname, natom)

read full hessian from the xtb hessian output file

Parameters:

  • fname –

    input file: str name containing hessian information

  • natom –
  • natom –

Returns:

  • hess ( array, rank 2d array of dim (3*natom, 3*natom) ) –
  • hessian matrix –
Note

read hessian matrix from the xtb hessain file

the equivalent fortran90 code is:

DO i=1,natom*3 maxcol = 0 DO WHILE(maxcol .lt. natom*3) mincol = maxcol + 1 maxcol = MIN(maxcol+5,natom*3) READ(10, ) (hessian(j,i), j = mincol, maxcol) !write(,*) (hessian(j,i), j = mincol, maxcol) ENDDO ENDDO