[Pw_forum] data structure of wave function and charge density

[yumin qian]

thanks for your replay

2008/10/7 Prasenjit Ghosh <prasenjit.jnc at gmail.com>

> You can find the necessary details in the following links:
>
> http://www.quantum-espresso.org/wiki/index.php/Frequently_Asked_Questions#How_is_the_charge_density_.28the_potential.2C_etc..29_stored.3F_What_position_in_real_space_corresponds_to_an_array_value.3F
>
> http://www.quantum-espresso.org/wiki/index.php/Developer_Manual#File_Formats
>
> Prasenjit.
>
> 2008/10/7 yumin qian <yuminqian at gmail.com>
>
>>       I need to write a small program to do some  post
>> -process calcualtion , and I need to read in the wave function and charge
>> density , But I don't know the data structure of the wave function
>> evc(npwx,nbnd)  or evc(npwx*npol,nbnd) in noncolinear case ,In
>> LSDA case what about the spin part of wavefunction ?and what is the mean of
>> npol (number of coordinates of wfc) ?
>>   thank you
>>
>>
>>
>>
>> --
>> Sincerely Y. M. Qian
>> Lab.of Condensed Matter Theory and Materials Computation
>> Institute of Physics
>> Chinese Academy of Sciences
>> Tel:  + 8610 8264 9147
>> E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com>
>> P.O.Box 603   Beijing 100190
>> China
>>
>>
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>
>
> --
> PRASENJIT GHOSH,
> POST-DOC,
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-- 
Sincerely Y. M. Qian
Lab.of Condensed Matter Theory and Materials Computation
Institute of Physics
Chinese Academy of Sciences
Tel:  + 8610 8264 9147
E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com>
P.O.Box 603   Beijing 100190
China
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