qwalk_ncsu: please pull if you want me to collect your updates

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Lucas Wagner

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Jul 15, 2010, 2:47:42 PM7/15/10
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Hi those of you using the qwalk_ncsu@maia repo. Pretty much the point
is in the title. It will get harder and harder for me to incorporate
your changes if you do not pull from my repo on google code. There
are important bugfixes in there now that you want anyway (and I want
to bugfixes and enhancements that you've made!).

Best,

Lucas

Jindrich Kolorenc

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Jul 16, 2010, 3:39:44 PM7/16/10
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Done. Jindra

Lucas Wagner

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Jul 16, 2010, 5:01:00 PM7/16/10
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Thanks, Jindra. What does sqd2qmc do?? I can't find any description at all.

Lucas

Jindrich Kolorenc

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Jul 16, 2010, 5:26:08 PM7/16/10
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> What does sqd2qmc do??

I am afraid I cannot help you with that, all I know is that it comes
from the patchset shown below. It is up to Michal to "declassify" its
purpose.

Jindra


changeset: 188:0d791a69f55c
user: Michal Bajdich <bajd...@ornl.gov>
date: Thu Jul 08 11:06:57 2010 -0400
description:
1) Fixing critical error in MO_matrix_basfunc for calculation of Hessian
used in backflow.
Without it, there was an error for kinetic energy with backflow.
2) Adding lap and hes for 7F and 9G functions (tested on spherical jellium)
3) adding sqd converter (for runs for spherical jellium)
4) Adding calculation of the radial density on the grid and on the basis
expanssion
5) spherical bessel functions added (no grad, lap, hess yet)
6) minor fixes to the 1D splines

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