Re: [cclib-users] How to compute Mulliken atomic spin densities using cclib.method.mpa.MPA ?

[Eric B. <er...@pi...>]

Hi Jiaguo,

Thanks for pointing this out. I'll make sure that this is available for
Mulliken, Lowdin, and CSPA.

Eric

On Sat, Jun 11, 2016 at 7:43 PM, Jiaguo Yu <jia...@ya...> wrote:

> Dear cclib users,
>
>   The Mulliken atomic spin densities can be obtained after the following
> change :D
>
> diff -r cclib-master/src/cclib/method/mpa.py
> cclib-master-original/src/cclib/method/mpa.py
> 115c115,117
> <
> ---
> >
> >         alpha = numpy.zeros([size], "d")
> >         beta = numpy.zeros([size], "d")
> 121a124,127
> >                 if spin == 0:
> >                     alpha = numpy.add(alpha, temp)
> >                 elif spin == 1:
> >                     beta = numpy.add(beta, temp)
> 124a131,134
> >         else:
> >             self.logger.info("Creating fragspins: array[1]")
> >             self.fragspins = numpy.zeros([size], "d")
> >             self.fragspins = numpy.subtract(alpha, beta)
>
> Best regards,
> Jiaguo Yu
>
>
> 11.06.2016, 18:30, "Jiaguo Yu" <jia...@ya...>:
> > Dear cclib users,
> >
> >     From
> https://na01.safelinks.protection.outlook.com/?url=http%3a%2f%2fcclib.github.io%2fmethods.html&data=01%7c01%7cerb74%40pitt.edu%7c325b1a801f4849abf72a08d3926b65f3%7c9ef9f489e0a04eeb87cc3a526112fd0d%7c1&sdata=p4FcUHGrHpAoYKHErSfLpUbLt26%2fYhDDgMRXMejrH2o%3d, cclib
> can perform Mulliken population analysis (MPA) and store the results
> in aoresults, fragresults and fragcharges. The fragcharges can be used to
> compute Mulliken atomic charges. Nonetheless, how can one compute Mulliken
> atomic spin densities (for example, from fragresults) ?
> >
> >     The blunt snippet below shows that "alpha" and "beta" variables
> contains almost the same values...
> >
> > sum_alpha = 0.0
> > sum_beta = 0.0
> > for i in range(len(m.fragcharges)):
> > alpha = 0.0
> > beta = 0.0
> > for j in range(len(m.fragresults[0])):
> > alpha += m.fragresults[0][j][i]
> > beta += m.fragresults[1][j][i]
> > sum_alpha += alpha
> > sum_beta += beta
> > print("sum_alpha=%10.5f, sum_beta=%10.5f, alpha=%10.5f, beta=%10.5f" %
> (sum_alpha, sum_beta, alpha, beta))
> >
> > Best regards,
> > Jiaguo Yu
> > ,
> >
> >
> ------------------------------------------------------------------------------
> > What NetFlow Analyzer can do for you? Monitors network bandwidth and
> traffic
> > patterns at an interface-level. Reveals which users, apps, and protocols
> are
> > consuming the most bandwidth. Provides multi-vendor support for NetFlow,
> > J-Flow, sFlow and other flows. Make informed decisions using capacity
> > planning reports.
> https://na01.safelinks.protection.outlook.com/?url=https%3a%2f%2fad.doubleclick.net%2fddm%2fclk%2f305295220%3b132659582%3be&data=01%7c01%7cerb74%40pitt.edu%7c325b1a801f4849abf72a08d3926b65f3%7c9ef9f489e0a04eeb87cc3a526112fd0d%7c1&sdata=%2ffHADUXpf%2bAA5rLrJkOlFMDvP1O7nQkNHoo79KXtTBU%3d
> > ,
> >
> > _______________________________________________
> > cclib-users mailing list
> > ccl...@li...
> >
> https://na01.safelinks.protection.outlook.com/?url=https%3a%2f%2flists.sourceforge.net%2flists%2flistinfo%2fcclib-users&data=01%7c01%7cerb74%40pitt.edu%7c325b1a801f4849abf72a08d3926b65f3%7c9ef9f489e0a04eeb87cc3a526112fd0d%7c1&sdata=olFk0%2bErPRTwiaEklgMMd3xE4c4jl1b8%2bw40aVVxLi8%3d
>
>
> ------------------------------------------------------------------------------
> What NetFlow Analyzer can do for you? Monitors network bandwidth and
> traffic
> patterns at an interface-level. Reveals which users, apps, and protocols
> are
> consuming the most bandwidth. Provides multi-vendor support for NetFlow,
> J-Flow, sFlow and other flows. Make informed decisions using capacity
> planning reports.
> https://na01.safelinks.protection.outlook.com/?url=https%3a%2f%2fad.doubleclick.net%2fddm%2fclk%2f305295220%3b132659582%3be&data=01%7c01%7cerb74%40pitt.edu%7c325b1a801f4849abf72a08d3926b65f3%7c9ef9f489e0a04eeb87cc3a526112fd0d%7c1&sdata=%2ffHADUXpf%2bAA5rLrJkOlFMDvP1O7nQkNHoo79KXtTBU%3d
> _______________________________________________
> cclib-users mailing list
> ccl...@li...
>
> https://na01.safelinks.protection.outlook.com/?url=https%3a%2f%2flists.sourceforge.net%2flists%2flistinfo%2fcclib-users&data=01%7c01%7cerb74%40pitt.edu%7c325b1a801f4849abf72a08d3926b65f3%7c9ef9f489e0a04eeb87cc3a526112fd0d%7c1&sdata=olFk0%2bErPRTwiaEklgMMd3xE4c4jl1b8%2bw40aVVxLi8%3d
>