Re: r24211 - /branches/disp_spin_speed/lib/dispersion/ns_mmq_3site.py -- June 23, 2014

Have you thought of adding profiling scripts for the 3-site dispersion
models as well?  This could just be the same as the 2-site models and
where states B and C are identical.  It should be easy and quick to
duplicate one of the 2-site model scripts, duplicate all structures
for both B and C states, and then call the 3-site target function
instead.  This would then test the speed of these changes as well, and
complete the table of speed ups for all dispersion models.

Regards,

Edward


On 20 June 2014 17:42,  <tlinnet@xxxxxxxxxxxxx> wrote:

Author: tlinnet
Date: Fri Jun 20 17:42:54 2014
New Revision: 24211

URL: http://svn.gna.org/viewcvs/relax?rev=24211&view=rev
Log:
Started using the newly created highher dimensional Bloch-McConnell matrix 
for 3-site exchange.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion 
models for Clustered analysis.

Modified:
    branches/disp_spin_speed/lib/dispersion/ns_mmq_3site.py

Modified: branches/disp_spin_speed/lib/dispersion/ns_mmq_3site.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/lib/dispersion/ns_mmq_3site.py?rev=24211&r1=24210&r2=24211&view=diff
==============================================================================
--- branches/disp_spin_speed/lib/dispersion/ns_mmq_3site.py     (original)
+++ branches/disp_spin_speed/lib/dispersion/ns_mmq_3site.py     Fri Jun 20 
17:42:54 2014
@@ -157,39 +157,13 @@
             # Loop over offsets:
             for oi in range(NO):
                 # Extract parameters from array.
-                r20a_i = R20A[si, mi, oi, 0]
-                r20b_i = R20B[si, mi, oi, 0]
-                r20c_i = R20C[si, mi, oi, 0]
-
-                dw_AB_i = dw_AB[si, mi, oi, 0]
-                dw_AC_i = dw_AC[si, mi, oi, 0]
-                dwH_AB_i = dwH_AB[si, mi, oi, 0]
-                dwH_AC_i = dwH_AC[si, mi, oi, 0]
                 num_points_i = num_points[si, mi, oi]
-
-                # Populate the m1 and m2 matrices (only once per function 
call for speed).
-                rmmq_3site(matrix=m1, R20A=r20a_i, R20B=r20b_i, 
R20C=r20c_i, dw_AB=-dw_AB_i - dwH_AB_i, dw_AC=-dw_AC_i - dwH_AC_i, 
k_AB=k_AB, k_BA=k_BA, k_BC=k_BC, k_CB=k_CB, k_AC=k_AC, k_CA=k_CA)     # D+ 
matrix component.
-                rmmq_3site(matrix=m2, R20A=r20a_i, R20B=r20b_i, 
R20C=r20c_i, dw_AB=dw_AB_i - dwH_AB_i, dw_AC=dw_AC_i - dwH_AC_i, k_AB=k_AB, 
k_BA=k_BA, k_BC=k_BC, k_CB=k_CB, k_AC=k_AC, k_CA=k_CA)    # Z- matrix 
component.

                 # Loop over the time points, back calculating the R2eff 
values.
                 for i in range(num_points_i):
-                    m1_mat_i = m1_mat[si, mi, oi, i]
-                    diff_m1 = m1*tcp[si, mi, oi, i] - m1_mat_i
-                    if abs(sum(diff_m1)) > 1e-5:
-                        print abs(sum(diff_m1))
-                        print diff_m1
-                        print asd
-
-                    m2_mat_i = m2_mat[si, mi, oi, i]
-                    diff_m2 = m2*tcp[si, mi, oi, i] - m2_mat_i
-                    if abs(sum(diff_m2)) > 1e-5:
-                        print abs(sum(diff_m2))
-                        print diff_m2
-                        print asd
-
                     # The M1 and M2 matrices.
-                    M1 = matrix_exponential(m1*tcp[si, mi, oi, i])    # 
Equivalent to D+.
-                    M2 = matrix_exponential(m2*tcp[si, mi, oi, i])    # 
Equivalent to Z-.
+                    M1 = matrix_exponential(m1_mat[si, mi, oi, i])    # 
Equivalent to D+.
+                    M2 = matrix_exponential(m2_mat[si, mi, oi, i])    # 
Equivalent to Z-.

                     # The complex conjugates M1* and M2*
                     M1_star = conj(M1)    # Equivalent to D+*.


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Re: r24211 - /branches/disp_spin_speed/lib/dispersion/ns_mmq_3site.py

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