[Pw_forum] data structure of wave function and charge density

[Andrea Ferretti]

Dear all,

as a further possibility, the pieces of code needed to read wfcs and 
charge density are also distributed with espresso as a general purpose 
library

~espresso/PP/qexml.f90

where "general purpose" means that there is no reference to any specific 
module in espresso except the iotk library (needed to parse xml).

hope it helps
andrea


> 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
>>
>>

-- 
Andrea Ferretti
National Research Center S3, CNR-INFM  ( http://s3.infm.it )
Dip. Fisica, Univ. di Modena e Reggio E. (Italy)
Tel: +39 059 2055301;  Fax: +39 059 374794;  Skype: andrea_ferretti
URL: http://www.nanoscience.unimo.it

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