lamp_mac/ATOMS/
build_q_w.pro
top build_q_w
result = build_q_w(Ap, file_in, nmodes, npts, e_res, q_res, q_max)
******* ********* ** User callable ** function to read powder average, coherent structure factor calc from Phonon ** currently for cubic systems where k is easy to define ** data file is made up of blocks of n_pts_k spectra at n_k k-values *************** ** call is w1=phon_q_w('file.d51', 192, 40, 50, n_files, 0.1, 0.1, 8.0) ** 'file.d51' is coherent structure factor from PHONON ** 192 is normally 3*number of atoms in cell ** but can be less due to degeneracy ** 40 is number of k values ** 50 is number of points per k-value ** n_files is number of sampled files ** 0.1 is e_res ** 0.1 is q_res ** 8.0 is max q-value ** a=b=5.85842 & c=22.872 are lattice parameters ... conversion to Q, 3 values for orthorhombic lattice ***************
Parameters
- Ap
- file_in
- nmodes
- npts
- e_res
- q_res
- q_max
File attributes
Modification date: | Tue Oct 1 14:45:53 2013 |
Lines: | 91 |