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redefinition of sidb_nm_position #186

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Apr 18, 2023
Merged

redefinition of sidb_nm_position #186

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9622e83
:arrow_up: Bump libs/Catch2 from `6783411` to `1f881ab` (#27)
dependabot[bot] Apr 2, 2023
2da4f7e
Merge branch 'marcelwa:main' into main
Drewniok Apr 14, 2023
8f5f52f
:arrow_up: Bump libs/parallel-hashmap from `7883cb6` to `d2bed96` (#33)
dependabot[bot] Apr 14, 2023
a8cbc27
Merge branch 'marcelwa:main' into main
Drewniok Apr 18, 2023
c5a984c
:art: return value of ``sidb_nm_position`` changed from meter to nano…
Apr 18, 2023
a80446a
:art: renaming.
Apr 18, 2023
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11 changes: 5 additions & 6 deletions include/fiction/algorithms/simulation/sidb/sidb_simulation_parameters.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -28,15 +28,14 @@ struct sidb_simulation_parameters
* @param relative_permittivity it describes the electric field reduction due to polarization.
* @param screening_distance also known as "Thomas-Fermi screening" and it describes the electric field screening
* due to free charges.
* @param a lattice constant.
* @param b lattice constant.
* @param c lattice constant.
* @param a lattice constant in Å (Ångström).
* @param b lattice constant in Å.
* @param c lattice constant in Å.
*/
constexpr explicit sidb_simulation_parameters(const uint8_t base_number = 3, const double mu_minus = -0.32,
const double relative_permittivity = 5.6,
const double screening_distance = 5.0 * 1E-9,
const double a = 3.84 * 1E-10, const double b = 7.68 * 1E-10,
const double c = 2.25 * 1E-10) :
const double screening_distance = 5.0 * 1E-9, const double a = 3.84,
const double b = 7.68, const double c = 2.25) :
lat_a{a},
lat_b{b},
lat_c{c},
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33 changes: 17 additions & 16 deletions include/fiction/technology/charge_distribution_surface.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -88,7 +88,7 @@ class charge_distribution_surface<Lyt, false> : public Lyt
/**
* Distance between SiDBs are stored as matrix.
*/
distance_matrix dist_mat{};
distance_matrix dist_mat_nm{};
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/**
* Electrostatic potential between SiDBs are stored as matrix (here, still charge-independent).
*/
Expand Down Expand Up @@ -225,7 +225,7 @@ class charge_distribution_surface<Lyt, false> : public Lyt
else
{
strg->phys_params = params;
this->initialize_distance_matrix();
this->initialize_distance_nm_matrix();
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this->initialize_potential_matrix();
strg->charge_index.second = params.base;
strg->max_charge_index = static_cast<uint64_t>(std::pow(strg->phys_params.base, this->num_cells())) - 1;
Expand Down Expand Up @@ -390,14 +390,14 @@ class charge_distribution_surface<Lyt, false> : public Lyt
*
* @param c1 the first cell to compare.
* @param c2 the second cell to compare.
* @return a constexpr double representing the distance between the two cells.
* @return a constexpr double representing the distance in nm between the two cells.
*/
[[nodiscard]] double get_distance_between_cells(const typename Lyt::cell& c1,
const typename Lyt::cell& c2) const noexcept
[[nodiscard]] double get_distance_nm_between_cells(const typename Lyt::cell& c1,
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const typename Lyt::cell& c2) const noexcept
{
if (const auto index1 = cell_to_index(c1), index2 = cell_to_index(c2); (index1 != -1) && (index2 != -1))
{
return strg->dist_mat[static_cast<uint64_t>(index1)][static_cast<uint64_t>(index2)];
return strg->dist_mat_nm[static_cast<uint64_t>(index1)][static_cast<uint64_t>(index2)];
}

return 0;
Expand All @@ -409,9 +409,9 @@ class charge_distribution_surface<Lyt, false> : public Lyt
* @param index2 The second index.
* @return The distance index between `index1` and `index2` (indices correspond to unique SiDBs).
*/
[[nodiscard]] double get_distance_by_indices(const uint64_t index1, const uint64_t index2) const noexcept
[[nodiscard]] double get_distance_nm_by_indices(const uint64_t index1, const uint64_t index2) const noexcept
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{
return strg->dist_mat[index1][index2];
return strg->dist_mat_nm[index1][index2];
}
/**
* Returns the chargeless electrostatic potential between two cells.
Expand Down Expand Up @@ -475,13 +475,13 @@ class charge_distribution_surface<Lyt, false> : public Lyt
*/
[[nodiscard]] double potential_between_sidbs_by_index(const uint64_t index1, const uint64_t index2) const noexcept
{
if (strg->dist_mat[index1][index2] == 0)
if (strg->dist_mat_nm[index1][index2] == 0)
{
return 0.0;
}

return (strg->phys_params.k / strg->dist_mat[index1][index2] *
std::exp(-strg->dist_mat[index1][index2] / strg->phys_params.lambda_tf) *
return (strg->phys_params.k / (strg->dist_mat_nm[index1][index2] * 1E-9) *
std::exp(-strg->dist_mat_nm[index1][index2] * 1E-9 / strg->phys_params.lambda_tf) *
physical_constants::ELECTRIC_CHARGE);
}
/**
Expand Down Expand Up @@ -782,7 +782,7 @@ class charge_distribution_surface<Lyt, false> : public Lyt
const auto dist_min =
std::accumulate(negative_indices.begin(), negative_indices.end(), std::numeric_limits<double>::max(),
[&](const double acc, const uint64_t occ)
{ return std::min(acc, this->get_distance_by_indices(unocc, occ)); });
{ return std::min(acc, this->get_distance_nm_by_indices(unocc, occ)); });

index_vector.push_back(unocc);
distance.push_back(dist_min);
Expand Down Expand Up @@ -841,7 +841,7 @@ class charge_distribution_surface<Lyt, false> : public Lyt
"number of SiDBs is too large");

this->charge_distribution_to_index();
this->initialize_distance_matrix();
this->initialize_distance_nm_matrix();
this->initialize_potential_matrix();
strg->max_charge_index =
static_cast<uint64_t>(std::pow(static_cast<double>(strg->phys_params.base), this->num_cells()) - 1);
Expand All @@ -853,15 +853,16 @@ class charge_distribution_surface<Lyt, false> : public Lyt
/**
* Initializes the distance matrix between all the cells of the layout.
*/
void initialize_distance_matrix() const noexcept
void initialize_distance_nm_matrix() const noexcept
{
strg->dist_mat = std::vector<std::vector<double>>(this->num_cells(), std::vector<double>(this->num_cells(), 0));
strg->dist_mat_nm =
std::vector<std::vector<double>>(this->num_cells(), std::vector<double>(this->num_cells(), 0));

for (uint64_t i = 0u; i < strg->sidb_order.size(); ++i)
{
for (uint64_t j = 0u; j < strg->sidb_order.size(); j++)
{
strg->dist_mat[i][j] =
strg->dist_mat_nm[i][j] =
sidb_nanometer_distance<Lyt>(*this, strg->sidb_order[i], strg->sidb_order[j], strg->phys_params);
}
}
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4 changes: 2 additions & 2 deletions include/fiction/technology/sidb_nm_position.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -27,8 +27,8 @@ constexpr std::pair<double, double> sidb_nm_position(const sidb_simulation_param
{
static_assert(has_siqad_coord_v<Lyt>, "Lyt is not based on SiQAD coordinates");

const auto x = static_cast<double>(c.x * sp.lat_a);
const auto y = static_cast<double>(c.y * sp.lat_b + c.z * sp.lat_c);
const auto x = static_cast<double>(c.x * sp.lat_a * 0.1);
const auto y = static_cast<double>(c.y * sp.lat_b * 0.1 + c.z * sp.lat_c * 0.1);

return std::make_pair(x, y);
}
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20 changes: 10 additions & 10 deletions test/technology/charge_distribution_surface.cpp
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Expand Up @@ -194,20 +194,20 @@ TEMPLATE_TEST_CASE(

charge_distribution_surface charge_layout{lyt, sidb_simulation_parameters{}};

CHECK_THAT(charge_layout.get_distance_between_cells({0, 0, 0}, {0, 0, 0}),
CHECK_THAT(charge_layout.get_distance_nm_between_cells({0, 0, 0}, {0, 0, 0}),
Catch::Matchers::WithinAbs(0.0, 0.00001));
CHECK_THAT(charge_layout.get_distance_between_cells({0, 0, 0}, {1, 0, 0}),
Catch::Matchers::WithinAbs(sidb_simulation_parameters{}.lat_a, 0.00001));
CHECK_THAT(charge_layout.get_distance_between_cells({1, 0, 0}, {0, 0, 0}),
Catch::Matchers::WithinAbs(sidb_simulation_parameters{}.lat_a, 0.00001));
CHECK_THAT(charge_layout.get_distance_between_cells({1, 0, 0}, {1, 0, 0}),
CHECK_THAT(charge_layout.get_distance_nm_between_cells({0, 0, 0}, {1, 0, 0}),
Catch::Matchers::WithinAbs(sidb_simulation_parameters{}.lat_a * 0.1, 0.00001));
CHECK_THAT(charge_layout.get_distance_nm_between_cells({1, 0, 0}, {0, 0, 0}),
Catch::Matchers::WithinAbs(sidb_simulation_parameters{}.lat_a * 0.1, 0.00001));
CHECK_THAT(charge_layout.get_distance_nm_between_cells({1, 0, 0}, {1, 0, 0}),
Catch::Matchers::WithinAbs(0.0, 0.00001));
CHECK_THAT(charge_layout.get_distance_between_cells({0, 0, 0}, {1, 1, 1}),
CHECK_THAT(charge_layout.get_distance_nm_between_cells({0, 0, 0}, {1, 1, 1}),
Catch::Matchers::WithinAbs(
std::hypot(sidb_simulation_parameters{}.lat_a,
sidb_simulation_parameters{}.lat_b + sidb_simulation_parameters{}.lat_c),
std::hypot(sidb_simulation_parameters{}.lat_a * 0.1,
sidb_simulation_parameters{}.lat_b * 0.1 + sidb_simulation_parameters{}.lat_c * 0.1),
0.00001));
CHECK_THAT(charge_layout.get_distance_between_cells({1, 1, 1}, {1, 1, 1}),
CHECK_THAT(charge_layout.get_distance_nm_between_cells({1, 1, 1}, {1, 1, 1}),
Catch::Matchers::WithinAbs(0.0, 0.00001));
}

Expand Down