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  • External potentials

External potentials · Changes

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Update External potentials authored Aug 26, 2021 by Gabriel Wlazłowski's avatar Gabriel Wlazłowski
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External-potentials.md
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# Form of the functional
W-SLDA codes minimize functional of generic form:
![E=\int \mathcal{E}_{\textrm{edf}}(n,\nu,\ldots)\,d^3r-\sum_{\sigma}\int\left(\mu_{\sigma}-V_{\sigma}^{\textrm{(ext)}}(r)\right)n_{\sigma}(r)\,d^3r-\int\left(\Delta^{\textrm{(ext)}}(r)\nu^*(r)+\textrm{h.c.}\right)d^3r-\sum_{\sigma}\int \vec{v}_{\sigma}^{\textrm{(ext)}}(r)\cdot\vec{j}_{\sigma}(r)\,d^3r](https://render.githubusercontent.com/render/math?math=E%3D%5Cint%20%5Cmathcal%7BE%7D_%7B%5Ctextrm%7Bedf%7D%7D(n%2C%5Cnu%2C%5Cldots)%5C%2Cd%5E3r-%5Csum_%7B%5Csigma%7D%5Cint%5Cleft(%5Cmu_%7B%5Csigma%7D-V_%7B%5Csigma%7D%5E%7B%5Ctextrm%7B(ext)%7D%7D(r)%5Cright)n_%7B%5Csigma%7D(r)%5C%2Cd%5E3r-%5Cint%5Cleft(%5CDelta%5E%7B%5Ctextrm%7B(ext)%7D%7D(r)%5Cnu%5E*(r)%2B%5Ctextrm%7Bh.c.%7D%5Cright)d%5E3r-%5Csum_%7B%5Csigma%7D%5Cint%20%5Cvec%7Bv%7D_%7B%5Csigma%7D%5E%7B%5Ctextrm%7B(ext)%7D%7D(r)%5Ccdot%5Cvec%7Bj%7D_%7B%5Csigma%7D(r)%5C%2Cd%5E3r)
W-SLDA codes minimize functional of the generic form:
```math
E=\int \mathcal{E}_{\textrm{edf}}(n,\nu,\ldots)\,d^3r-\sum_{\sigma}\int\left(\mu_{\sigma}-V_{\sigma}^{\textrm{(ext)}}(r)\right)n_{\sigma}(r)\,d^3r\\-\frac{1}{2}\int\left(\Delta^{\textrm{(ext)}}(r)\nu^*(r)+\textrm{h.c.}\right)d^3r-\sum_{\sigma}\int \vec{v}_{\sigma}^{\textrm{(ext)}}(r)\cdot\vec{j}_{\sigma}(r)\,d^3r
```
where:
* ![\mathcal{E}_{\textrm{edf}}(n,\nu,\ldots)](https://render.githubusercontent.com/render/math?math=%5Cmathcal%7BE%7D_%7B%5Ctextrm%7Bedf%7D%7D(n%2C%5Cnu%2C%5Cldots)) is energy density functional which defines the physical system,
* ![V_{\sigma}^{\textrm{(ext)}}(r)](https://render.githubusercontent.com/render/math?math=V_%7B%5Csigma%7D%5E%7B%5Ctextrm%7B(ext)%7D%7D(r)) is spin dependent external potential, and ![\mu_{\sigma}](https://render.githubusercontent.com/render/math?math=%5Cmu_%7B%5Csigma%7D) are chemical potentials (Lagrange multipliers) for constraining particle number.
* ![\Delta^{\textrm{(ext)}}(r)](https://render.githubusercontent.com/render/math?math=%5CDelta%5E%7B%5Ctextrm%7B(ext)%7D%7D(r)) is external pairing potential,
* ![\vec{v}_{\sigma}^{\textrm{(ext)}}(r)](https://render.githubusercontent.com/render/math?math=%5Cvec%7Bv%7D_%7B%5Csigma%7D%5E%7B%5Ctextrm%7B(ext)%7D%7D(r)) is external velocity field.
* $`\mathcal{E}_{\textrm{edf}}(n,\nu,\ldots)`$ is energy density functional which defines the physical system,
* $`V_{\sigma}^{\textrm{(ext)}}(r)`$ is spin dependent external potential, and $`\mu_{\sigma}`$ are chemical potentials (Lagrange multipliers) for constraining particle number.
* $`\Delta^{\textrm{(ext)}}(r)`$ is external pairing potential,
* $`\vec{v}_{\sigma}^{\textrm{(ext)}}(r)`$ is external velocity field.
W-SLDA toolkit provides flexible framework that allows for custom definition of all these terms. User must provide body of following functions contained in file: *problem-definition.h*. Each function can be parametrized by [User defined parameters](User defined parameters).
# Definition of the external potential ![V_{\sigma}^{\textrm{(ext)}}(r)](https://render.githubusercontent.com/render/math?math=V_%7B%5Csigma%7D%5E%7B%5Ctextrm%7B(ext)%7D%7D(r))
# Definition of the external potential $`V_{\sigma}^{\textrm{(ext)}}(r)`$
```c
/**
* EXTERNAL POTENTIAL V_ext
......@@ -34,7 +36,7 @@ double v_ext(int ix, int iy, int iz, int it, int spin, double *params, size_t ex
}
```
# Definition of the external pairing potential ![\Delta^{\textrm{(ext)}}(r)](https://render.githubusercontent.com/render/math?math=%5CDelta%5E%7B%5Ctextrm%7B(ext)%7D%7D(r))
# Definition of the external pairing potential $`\Delta^{\textrm{(ext)}}(r)`$
```c
/**
* EXTERNAL PAIRING POTENTIAL Delta_ext
......@@ -62,7 +64,7 @@ double complex delta_ext(int ix, int iy, int iz, int it, double complex delta, d
* `st-wslda`: return type must be C99 [double complex](https://en.cppreference.com/w/c/numeric/complex)
* `td-wslda`: return type must be compatible with [CUDA Complex](https://thrust.github.io/doc/group__complex__numbers.html)
# Definition of the external velocity field ![\vec{v}_{\sigma}^{\textrm{(ext)}}(r)](https://render.githubusercontent.com/render/math?math=%5Cvec%7Bv%7D_%7B%5Csigma%7D%5E%7B%5Ctextrm%7B(ext)%7D%7D(r))
# Definition of the external velocity field $`\vec{v}_{\sigma}^{\textrm{(ext)}}(r)`$
```c
/**
* EXTERNAL VELOCITY FIELD vec[v]_ext
......
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