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[abinit-forum] Question on density data (spin info) in binary DEN file

From: Rob <spamrefuse@yahoo.com>
To: abinit <forum@abinit.org>
Subject: [abinit-forum] Question on density data (spin info) in binary DEN file
Date: Sun, 7 Jun 2009 23:05:00 -0700 (PDT)
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Hi,

I'd like to verify whether I fully understand this part of the binary density
data:

do ispden=1,nspden
write(unit) (rhor(ir),ir=1,cplex*ngfft(1)*ngfft(2)*ngfft(3))
enddo
For now I assume that cplex=1 for a GS calculation. Then

1. If spden = 1, I only have the total charge density in space.

2. If spden = 2, I have the total charge density in space for ispden = 1, and
the spin-up density in space for ispden = 2.
Hence, if I want the spin-down density, I can find this by subtracting the
second
data set from the first in each point in space, right?
(By the way: what does "spin-up" mean here? Marjority? Minority spins?)

3. If spden = 4, I have again the total charge density in space for ispden =
1,
and the three x,y,z components of the magnetization for ispden = 2, 3, 4
respectively.

---

Now, if cplex = 2?
Then I have double as many data points.
Is the charge density in each space point determined by the two numbers of a
complex number?

Thanks,
Rob.

[abinit-forum] Question on density data (spin info) in binary DEN file, Rob, 06/08/2009
- Re: [abinit-forum] Question on density data (spin info) in binary DEN file, Josef Zwanziger, 06/09/2009
  - Re: [abinit-forum] Question on density data (spin info) in binary DEN file, matthieu verstraete, 06/10/2009