Re: r26164 - in /trunk/lib/dispersion: ns_matrices.py ns_mmq_2site.py -- October 06, 2014 - 18:09

Hi,

I though I would have broken something.  I'm a bit low in
computational power at the moment due to having so many calculations
running, so I hadn't picked this up yet.

Cheers,

Edward


On 6 October 2014 18:05, Troels Emtekær Linnet <tlinnet@xxxxxxxxxxxxx> wrote:
> Hi Edward.
>
> Can you check if you broke:
>
> F     1.93 s for Relax_disp.test_korzhnev_2005_15n_dq_data
> F     2.01 s for Relax_disp.test_korzhnev_2005_1h_mq_data
> F     1.93 s for Relax_disp.test_korzhnev_2005_1h_sq_data
>
> Best
> Troels
>
> ---------- Forwarded message ----------
> From: <edward@xxxxxxxxxxxxx>
> Date: 2014-10-06 14:38 GMT+02:00
> Subject: r26164 - in /trunk/lib/dispersion: ns_matrices.py ns_mmq_2site.py
> To: relax-commits@xxxxxxx
>
>
> Author: bugman
> Date: Mon Oct  6 14:38:25 2014
> New Revision: 26164
>
> URL: http://svn.gna.org/viewcvs/relax?rev=26164&view=rev
> Log:
> Fix for bug #22563 (https://gna.org/bugs/?22563).
>
> This is the NS MMQ 2-site dispersion model running at 32-bit precision and
> not 64-bit as it should
> be.  The numpy.complex64 32-bit types have been replaced by
> numpy.complex128 in the
> lib.dispersion.ns_mmq_2site module.
>
>
> Modified:
>     trunk/lib/dispersion/ns_matrices.py
>     trunk/lib/dispersion/ns_mmq_2site.py
>
> Modified: trunk/lib/dispersion/ns_matrices.py
> URL:
> http://svn.gna.org/viewcvs/relax/trunk/lib/dispersion/ns_matrices.py?rev=26164&r1=26163&r2=26164&view=diff
> ==============================================================================
> --- trunk/lib/dispersion/ns_matrices.py (original)
> +++ trunk/lib/dispersion/ns_matrices.py Mon Oct  6 14:38:25 2014
> @@ -165,7 +165,7 @@
>      """The Bloch-McConnell matrix for 2-site exchange.
>
>      @keyword matrix:        The matrix to populate.
> -    @type matrix:           numpy rank-2, 2D complex64 array
> +    @type matrix:           numpy rank-2, 2D complex128 array
>      @keyword R20A:          The transverse, spin-spin relaxation rate for
> state A.
>      @type R20A:             float
>      @keyword R20B:          The transverse, spin-spin relaxation rate for
> state B.
> @@ -189,7 +189,7 @@
>      """The Bloch-McConnell matrix for 3-site exchange.
>
>      @keyword matrix:        The matrix to populate.
> -    @type matrix:           numpy rank-2, 3D complex64 array
> +    @type matrix:           numpy rank-2, 3D complex128 array
>      @keyword R20A:          The transverse, spin-spin relaxation rate for
> state A.
>      @type R20A:             float
>      @keyword R20B:          The transverse, spin-spin relaxation rate for
> state B.
>
> Modified: trunk/lib/dispersion/ns_mmq_2site.py
> URL:
> http://svn.gna.org/viewcvs/relax/trunk/lib/dispersion/ns_mmq_2site.py?rev=26164&r1=26163&r2=26164&view=diff
> ==============================================================================
> --- trunk/lib/dispersion/ns_mmq_2site.py        (original)
> +++ trunk/lib/dispersion/ns_mmq_2site.py        Mon Oct  6 14:38:25 2014
> @@ -51,7 +51,7 @@
>
>  # Python module imports.
>  from math import floor
> -from numpy import array, conj, complex64, dot, einsum, float64, log,
> multiply
> +from numpy import array, conj, complex128, dot, einsum, float64, log,
> multiply
>  from numpy.linalg import matrix_power
>
>  # relax module imports.
> @@ -192,9 +192,9 @@
>
>      # The M1 and M2 matrices.
>      # Equivalent to D+.
> -    M1_mat = matrix_exponential(m1_mat, dtype=complex64)
> +    M1_mat = matrix_exponential(m1_mat, dtype=complex128)
>      # Equivalent to Z-.
> -    M2_mat = matrix_exponential(m2_mat, dtype=complex64)
> +    M2_mat = matrix_exponential(m2_mat, dtype=complex128)
>
>      # The complex conjugates M1* and M2*
>      # Equivalent to D+*.
> @@ -351,8 +351,8 @@
>      m2_mat = rmmq_2site_rankN(R20A=R20A, R20B=R20B, dw=-dw, k_AB=k_AB,
> k_BA=k_BA, tcp=tcp)
>
>      # The A+/- matrices.
> -    A_pos_mat = matrix_exponential(m1_mat, dtype=complex64)
> -    A_neg_mat = matrix_exponential(m2_mat, dtype=complex64)
> +    A_pos_mat = matrix_exponential(m1_mat, dtype=complex128)
> +    A_neg_mat = matrix_exponential(m2_mat, dtype=complex128)
>
>      # The evolution for one n.
>      evol_block_mat = einsum('...ij, ...jk', A_neg_mat, A_pos_mat)
>
>
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