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The imprimation of TRAN_Poisson for the boundary condition
Date: 2010/08/25 17:24
Name: Yukihiro Okuno

Dear OpenMX Developers and Users.

I'm now interesting to the method of NEGF in OpenMX, and see the source code of
the determination of Hatree potential in TRAN_Poisson.c

I found in source code of the treatment of boundary condition for Poisson solver by FFT,
(TRAN_Poisson_FFT, or TRAN_Poisson_FFT_Extended).

v0 = dVHart_Grid_e[0][j*Ngrid3]+k
v1 = dVHart_Grid_e[1][j*Ngrid3]+k

a = (v1-v0)/(x1-x0)
b = v0 - a*x0

/*

v = ax + b

*/

v = a*x

dVHart_Grid[MN] += v


Why v=ax+b is commented out, and only add v=ax ?

I think it should be v=ax + b is added in order to adjust the boundary condition

v0 = dVHart_Gride[0] and v1 = dVHart_Grid[1].

Sincerely,

Yukihiro Okuno.

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