lamp_mac/ATOMS/
rotate_q_w.pro
top rotate_q_w
rotate_q_w, Ap, nbofvectors, nbofk, k_step, k_min, seed_val, fileout
** ********** ** User callable ** routine to generate list of k-vectors for PHONON to calculate S(Q,w) coherent ** evolution of random_rotate.tcl but uses (primitive) cell matrix (A) from PHONON ** to calculate k-vectors in PHONON reference frame (q) ** k=q.B & q=k.A ** ** routine goes with phon_q_w which reads the d51 output file from PHONON ** ** PARAMETERS ** nbofvectors 49 ;# vectors per k ** nbofk 20 ;# number of k-values ** k_step 0.0125 ;# interval in k-values ** k_min 1.0 ;# first k-value ** fileout should be the seed name of the PHONON project with d11 suffix ** ** METHOD ** loop thro vectors per k and k-values ** multiply unit vector by two rotation matrices with random angles ** scale output vector
Parameters
- Ap
- nbofvectors
- nbofk
- k_step
- k_min
- seed_val
- fileout
File attributes
Modification date: | Tue Oct 1 14:45:53 2013 |
Lines: | 72 |