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  • Constraining densities and potentials

Constraining densities and potentials · Changes

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Update Constraining densities and potentials authored Dec 12, 2020 by Gabriel Wlazłowski's avatar Gabriel Wlazłowski
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Constraining-densities-and-potentials.md
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...@@ -79,18 +79,13 @@ Function are called as follow: ...@@ -79,18 +79,13 @@ Function are called as follow:
```c ```c
while( not (convergence criteria) ) while( not (convergence criteria) )
{ {
...
... create hamiltoin matrix (potententials as input) ... ... create hamiltoin matrix (potententials as input) ...
... diagonalize hamitonian ... ... diagonalize hamitonian ...
... compute densities ... ... compute densities ...
modify_densities(it, densall, dc_params, extra_data_size, extra_data) ; modify_densities(it, densall, dc_params, extra_data_size, extra_data) ;
... compute potentials according to selected EDF ... ... compute potentials according to selected EDF ...
modify_potentials(it, densall, potsall, dc_params, extra_data_size, extra_data) ; modify_potentials(it, densall, potsall, dc_params, extra_data_size, extra_data) ;
.... ....
} }
``` ```
......
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  • API version
  • Automatic interpolations
  • Auxiliary tools
  • Browsing the code
  • Broyden algorithm
  • C and CUDA
  • Campaign of calculations
  • Checking correctness of settings
  • Chemical potentials control
  • Code & Results quality
  • Common failures of static codes
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  • Computation domain
  • Configuring GPU machine
  • Constraining densities and potentials
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