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In each iteration used can impose *by hand* various constraints on densities or potentials.
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If you want to constrain density you need to provide a body of the function:
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```c
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/**
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* THIS FUNCTION IS CALLED DURING THE SELF-CONSISTENT PROCESS.
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* Before each diagonalization process, user can modify arbitrarily densities
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* @param it iteration number
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* @param h_densities structure with densities, see (wiki) documentation for list of fields
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* @param params array of input parameters, before call of this routine the params array is processed by process_params() routine
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* @param extra_data_size size of extra_data in bytes, if extra_data size=0 the optional data is not uploaded
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* @param extra_data optional set of data uploaded by load_extra_data()
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* */
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void modify_densities(int it, wslda_density h_densities, double *params, size_t extra_data_size, void *extra_data)
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{
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// DETERMINE LOCAL SIZES OF ARRAYS (CODE DIMENSIONALITY DEPENDENT)
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int lNX=h_densities.nx, lNY=h_densities.ny, lNZ=h_densities.nz; // local sizes
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int ix, iy, iz, ixyz;
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// ITERATE OVER ALL POINTS
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ixyz=0;
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for(ix=0; ix<lNX; ix++) for(iy=0; iy<lNY; iy++) for(iz=0; iz<lNZ; iz++)
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{
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double x = DX*(ix-lNX/2);
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double y = DY*(iy-lNY/2); // for 1d code y will be always 0
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double z = DZ*(iz-lNZ/2); // for 1d and 2d codes z will be always 0
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// h_densities.rho_a[ixyz] stores value of spin-up particles densities for coordinate (x,y,z)
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// and similarly for other densities
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// ... below you can modify them at your wish ...
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ixyz++; // go to next point, it should be last line of the triple loop
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}
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}
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```
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If you want to constrain potentials you need to provide a body of the function:
|
|
|
|
```c
|
|
|
|
/**
|
|
|
|
* THIS FUNCTION IS CALLED DURING THE SELF-CONSISTENT PROCESS.
|
|
|
|
* Before each diagonalization process, user can modify arbitrarily potentials
|
|
|
|
* @param it iteration number
|
|
|
|
* @param h_densities structure with densities, see (wiki) documentation for list of fields
|
|
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|
* NOTE: densities structure is processed by modify_densities(...) function before call ot this function.
|
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* @param h_potentials struture with potentials, see (wiki) documentation for list of fields
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* @param params array of input parameters, before call of this routine the params array is processed by process_params() routine
|
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|
|
* @param extra_data_size size of extra_data in bytes, if extra_data size=0 the optional data is not uploaded
|
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|
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* @param extra_data optional set of data uploaded by load_extra_data()
|
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* */
|
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void modify_potentials(int it, wslda_density h_densities, wslda_potential h_potentials, double *params, size_t extra_data_size, void *extra_data)
|
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|
{
|
|
|
|
// DETERMINE LOCAL SIZES OF ARRAYS (CODE DIMENSIONALITY DEPENDENT)
|
|
|
|
int lNX=h_densities.nx, lNY=h_densities.ny, lNZ=h_densities.nz; // local sizes
|
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|
int ix, iy, iz, ixyz;
|
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|
|
|
|
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// ITERATE OVER ALL POINTS
|
|
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|
ixyz=0;
|
|
|
|
for(ix=0; ix<lNX; ix++) for(iy=0; iy<lNY; iy++) for(iz=0; iz<lNZ; iz++)
|
|
|
|
{
|
|
|
|
double x = DX*(ix-lNX/2);
|
|
|
|
double y = DY*(iy-lNY/2); // for 1d code y will be always 0
|
|
|
|
double z = DZ*(iz-lNZ/2); // for 1d and 2d codes z will be always 0
|
|
|
|
|
|
|
|
// h_potentials.V_a[ixyz] stores value of spin-up particles mean-field potential for coordinate (x,y,z)
|
|
|
|
// and similarly for other potentials
|
|
|
|
// ... below you can modify them at your wish ...
|
|
|
|
|
|
|
|
|
|
|
|
ixyz++; // go to next point, it should be last line of the triple loop
|
|
|
|
}
|
|
|
|
}
|
|
|
|
|
|
|
|
```
|
|
|
|
|
|
|
|
# Ordering of function calls
|
|
|
|
Function are called as follow:
|
|
|
|
```c
|
|
|
|
while( not (convergence criteria) )
|
|
|
|
{
|
|
|
|
... create hamiltoin matrix (potententials as input) ...
|
|
|
|
|
|
|
|
... diagonalize hamitonian ...
|
|
|
|
|
|
|
|
... compute densities ...
|
|
|
|
|
|
|
|
modify_densities(it, densall, dc_params, extra_data_size, extra_data) ;
|
|
|
|
|
|
|
|
... compute potentials according to selected EDF ...
|
|
|
|
|
|
|
|
modify_potentials(it, densall, potsall, dc_params, extra_data_size, extra_data) ;
|
|
|
|
|
|
|
|
....
|
|
|
|
}
|
|
|
|
```
|
|
|
|
|
|
|
|
# Example: imprinting vortex in the center of the system
|
|
|
|
The standard method of imprinting quantum vortex is to impose that order parameter has the following structure:
|
|
|
|
```math
|
|
|
|
\Delta(\vec{r})=|\Delta(\vec{r})|e^{i\phi}
|
|
|
|
```
|
|
|
|
where $`\phi`$ is angle in cylindrical system, i.e $`\phi=\arctan(y/x)`$. The procedure is implemented in function below:
|
|
|
|
|
|
|
|
|
|
|
|
```c
|
|
|
|
void modify_potentials(int it, wslda_density h_densities, wslda_potential h_potentials, double *params, size_t extra_data_size, void *extra_data)
|
|
|
|
{
|
|
|
|
// DETERMINE LOCAL SIZES OF ARRAYS (CODE DIMENSIONALITY DEPENDENT)
|
|
|
|
int lNX=h_densities.nx, lNY=h_densities.ny, lNZ=h_densities.nz; // local sizes
|
|
|
|
int ix, iy, iz, ixyz;
|
|
|
|
|
|
|
|
// ITERATE OVER ALL POINTS
|
|
|
|
ixyz=0;
|
|
|
|
for(ix=0; ix<lNX; ix++) for(iy=0; iy<lNY; iy++) for(iz=0; iz<lNZ; iz++)
|
|
|
|
{
|
|
|
|
double x = DX*(ix-lNX/2);
|
|
|
|
double y = DY*(iy-lNY/2); // for 1d code y will be always 0
|
|
|
|
double z = DZ*(iz-lNZ/2); // for 1d and 2d codes z will be always 0
|
|
|
|
|
|
|
|
// phase imprint, while absolute value of paring is adjusted automatically
|
|
|
|
double d_abs = cabs(h_potentials.delta[ixyz]); // take absolute value of paring field
|
|
|
|
double phi = atan2(y,x); // compute by hand phase
|
|
|
|
h_potentials.delta[ixyz] = cexp(I*phi)*d_abs; // save new pattern of paring field
|
|
|
|
|
|
|
|
ixyz++; // go to next point, it should be last line of the triple loop
|
|
|
|
}
|
|
|
|
}
|
|
|
|
``` |
|
|
|
\ No newline at end of file |
