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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