Thread: [cclib-svn] SF.net SVN: cclib: [278] trunk/src/cclib/method/volume.py

[cclib-svn] SF.net SVN: cclib: [278] trunk/src/cclib/method/volume.py

From: <bao...@us...> - 2006-08-02 12:48:01

Revision: 278
Author:   baoilleach
Date:     2006-08-02 05:47:51 -0700 (Wed, 02 Aug 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=278&view=rev

Log Message:
-----------
Module to calculate values of a wavefn and density for each point in a volume.

Added Paths:
-----------
    trunk/src/cclib/method/volume.py

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[cclib-svn] SF.net SVN: cclib: [279] trunk/src/cclib/method/volume.py

From: <bao...@us...> - 2006-08-02 14:00:44

Revision: 279
Author:   baoilleach
Date:     2006-08-02 07:00:33 -0700 (Wed, 02 Aug 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=279&view=rev

Log Message:
-----------
volume method: made slightly nicer API to Voume object; now you just name the corners and the spacing.

Modified Paths:
--------------
    trunk/src/cclib/method/volume.py

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[cclib-svn] SF.net SVN: cclib: [280] trunk/src/cclib/method/volume.py

From: <bao...@us...> - 2006-08-02 14:25:48

Revision: 280
Author:   baoilleach
Date:     2006-08-02 07:25:40 -0700 (Wed, 02 Aug 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=280&view=rev

Log Message:
-----------
volume: added ability to calculate the electron density...hope I've done it right.

Modified Paths:
--------------
    trunk/src/cclib/method/volume.py

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[cclib-svn] SF.net SVN: cclib: [281] trunk/src/cclib/method/volume.py

From: <bao...@us...> - 2006-08-02 14:26:50

Revision: 281
Author:   baoilleach
Date:     2006-08-02 07:26:44 -0700 (Wed, 02 Aug 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=281&view=rev

Log Message:
-----------
volume: fixed typo

Modified Paths:
--------------
    trunk/src/cclib/method/volume.py

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[cclib-svn] SF.net SVN: cclib: [282] trunk/src/cclib/method/volume.py

From: <bao...@us...> - 2006-08-02 14:32:51

Revision: 282
Author:   baoilleach
Date:     2006-08-02 07:32:43 -0700 (Wed, 02 Aug 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=282&view=rev

Log Message:
-----------
Volume: forgot to include the homo itself, when calculating the electron density. Still seems strange though; not quite symmetric when visualised.

Modified Paths:
--------------
    trunk/src/cclib/method/volume.py

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[cclib-svn] SF.net SVN: cclib: [283] trunk/src/cclib/method/volume.py

From: <bao...@us...> - 2006-08-02 17:24:15

Revision: 283
Author:   baoilleach
Date:     2006-08-02 10:24:09 -0700 (Wed, 02 Aug 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=283&view=rev

Log Message:
-----------
Volume: Fixed error. Wasn't squaring the amplitude. Now it looks good with mayavi!! :-) 

Modified Paths:
--------------
    trunk/src/cclib/method/volume.py

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[cclib-svn] SF.net SVN: cclib: [457] trunk/src/cclib/method/volume.py

From: <bao...@us...> - 2007-01-19 08:49:46

Revision: 457
          http://svn.sourceforge.net/cclib/?rev=457&view=rev
Author:   baoilleach
Date:     2007-01-19 00:49:45 -0800 (Fri, 19 Jan 2007)

Log Message:
-----------
Volume.py: Adding support for unrestricted calcs, and generally getting it into better shape.

Modified Paths:
--------------
    trunk/src/cclib/method/volume.py


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[cclib-svn] SF.net SVN: cclib: [458] trunk/src/cclib/method/volume.py

From: <bao...@us...> - 2007-01-19 14:23:25

Revision: 458
          http://svn.sourceforge.net/cclib/?rev=458&view=rev
Author:   baoilleach
Date:     2007-01-19 06:23:23 -0800 (Fri, 19 Jan 2007)

Log Message:
-----------
Bugfix to volume.py: At least you can install cclib now.

Modified Paths:
--------------
    trunk/src/cclib/method/volume.py


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[cclib-svn] SF.net SVN: cclib: [479] trunk/src/cclib/method/volume.py

From: <bao...@us...> - 2007-01-30 12:09:18

Revision: 479
          http://svn.sourceforge.net/cclib/?rev=479&view=rev
Author:   baoilleach
Date:     2007-01-30 04:09:17 -0800 (Tue, 30 Jan 2007)

Log Message:
-----------
Volume.py: I think that calculation of the wavefunction is working fine now (i.e. it integrates to 1), but there still seem to be issues with calculating the electron density (should integrate to the number of electrons, but doesn't).

Modified Paths:
--------------
    trunk/src/cclib/method/volume.py


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[cclib-svn] SF.net SVN: cclib: [488] trunk/src/cclib/method/volume.py

From: <bao...@us...> - 2007-02-02 08:11:20

Revision: 488
          http://svn.sourceforge.net/cclib/?rev=488&view=rev
Author:   baoilleach
Date:     2007-02-02 00:11:18 -0800 (Fri, 02 Feb 2007)

Log Message:
-----------
Volume.py: Calculates electron density now. I realised that there was no shortcut (at least that I could think of). You just need to iterate over all of the occupied orbitals and add up the squares of the wavefunctions.

Modified Paths:
--------------
    trunk/src/cclib/method/volume.py


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[cclib-svn] SF.net SVN: cclib: [490] trunk/src/cclib/method/volume.py

From: <bao...@us...> - 2007-02-02 16:20:08

Revision: 490
          http://svn.sourceforge.net/cclib/?rev=490&view=rev
Author:   baoilleach
Date:     2007-02-02 08:20:02 -0800 (Fri, 02 Feb 2007)

Log Message:
-----------
Volume: Minor type correction (float-->integer) required for the Numeric version I'm using on Windows.

Modified Paths:
--------------
    trunk/src/cclib/method/volume.py


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[cclib-svn] SF.net SVN: cclib: [742] trunk/src/cclib/method/volume.py

From: <bao...@us...> - 2007-09-02 18:08:24

Revision: 742
          http://cclib.svn.sourceforge.net/cclib/?rev=742&view=rev
Author:   baoilleach
Date:     2007-09-02 11:08:19 -0700 (Sun, 02 Sep 2007)

Log Message:
-----------
volume.py: Updated for recent changes in the parser, and the numeric-->numpy transition. Needed to replace a.flat with a.ravel() as they are no longer equivalent.

Modified Paths:
--------------
    trunk/src/cclib/method/volume.py


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