38 std::unique_ptr<FCC_ternary_Clexulator>
clone()
const {
39 return std::unique_ptr<FCC_ternary_Clexulator>(
_clone());
368 Clexulator_impl::Base(177, 75) {
1128 for(; ind_list_begin<ind_list_end; ind_list_begin++){
1142 for(; ind_list_begin<ind_list_end; ind_list_begin++){
1156 for(; ind_list_begin<ind_list_end; ind_list_begin++){
1157 *(corr_begin+*ind_list_begin) = (this->*
m_delta_func_lists[b_index][*ind_list_begin])(occ_i, occ_f);
double eval_bfunc_3_3_0() const
double site_eval_at_0_bfunc_4_1_9() const
double delta_site_eval_at_0_bfunc_3_4_4(int occ_i, int occ_f) const
virtual FCC_ternary_Clexulator * _clone() const override
Clone the Clexulator.
double eval_bfunc_4_1_6() const
double eval_bfunc_4_1_5() const
double delta_site_eval_at_0_bfunc_3_2_5(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_2_0_2() const
double eval_bfunc_4_0_7() const
double eval_bfunc_3_1_1() const
double site_eval_at_0_bfunc_2_2_0() const
double delta_site_eval_at_0_bfunc_3_3_1(int occ_i, int occ_f) const
double eval_bfunc_4_0_8() const
double delta_site_eval_at_0_bfunc_2_2_2(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_3_0_1(int occ_i, int occ_f) const
BasisFuncPtr m_flower_func_lists[1][75]
double site_eval_at_0_bfunc_4_1_6() const
double delta_site_eval_at_0_bfunc_2_3_1(int occ_i, int occ_f) const
double eval_bfunc_3_0_3() const
double site_eval_at_0_bfunc_2_2_2() const
double delta_site_eval_at_0_bfunc_4_0_11(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_3_4_1() const
double eval_bfunc_3_3_5() const
double delta_site_eval_at_0_bfunc_3_1_1(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_3_2_5() const
double eval_bfunc_2_1_1() const
double site_eval_at_0_bfunc_3_4_0() const
double eval_bfunc_3_0_0() const
std::vector< std::set< UnitCellCoord > > m_orbit_neighborhood
The UnitCellCoord involved in calculating the basis functions for a particular orbit, relative origin UnitCell.
double site_eval_at_0_bfunc_4_0_7() const
double eval_bfunc_2_5_1() const
double site_eval_at_0_bfunc_3_4_2() const
double delta_site_eval_at_0_bfunc_2_3_0(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_4_1_8(int occ_i, int occ_f) const
double eval_bfunc_2_5_2() const
double delta_site_eval_at_0_bfunc_2_4_2(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_4_1_2() const
double(FCC_ternary_Clexulator::* BasisFuncPtr)() const
double delta_site_eval_at_0_bfunc_3_0_3(int occ_i, int occ_f) const
const double & occ_func_0_1(const int &nlist_ind) const
double site_eval_at_0_bfunc_3_0_1() const
double delta_site_eval_at_0_bfunc_3_2_2(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_3_2_4() const
double site_eval_at_0_bfunc_4_1_0() const
double delta_site_eval_at_0_bfunc_3_1_2(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_3_2_3(int occ_i, int occ_f) const
double eval_bfunc_2_5_0() const
double site_eval_at_0_bfunc_2_5_0() const
double site_eval_at_0_bfunc_3_1_1() const
double delta_site_eval_at_0_bfunc_3_4_3(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_3_1_0(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_4_0_10() const
double delta_site_eval_at_0_bfunc_2_1_2(int occ_i, int occ_f) const
double eval_bfunc_4_1_4() const
double eval_bfunc_3_4_6() const
double delta_site_eval_at_0_bfunc_3_4_6(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_2_0_1(int occ_i, int occ_f) const
void calc_point_corr(int b_index, double *corr_begin) const override
Calculate point correlations about basis site 'b_index'.
double site_eval_at_0_bfunc_4_0_1() const
double delta_site_eval_at_0_bfunc_3_2_0(int occ_i, int occ_f) const
double eval_bfunc_2_3_2() const
double delta_site_eval_at_0_bfunc_4_1_6(int occ_i, int occ_f) const
void calc_restricted_delta_point_corr(int b_index, int occ_i, int occ_f, double *corr_begin, size_type const *ind_list_begin, size_type const *ind_list_end) const override
Calculate the change in select point correlations due to changing an occupant.
double eval_bfunc_3_2_4() const
double site_eval_at_0_bfunc_3_1_5() const
double site_eval_at_0_bfunc_3_2_0() const
double delta_site_eval_at_0_bfunc_1_0_0(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_4_0_1(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_3_1_2() const
double site_eval_at_0_bfunc_3_4_3() const
double site_eval_at_0_bfunc_2_1_0() const
double eval_bfunc_2_3_0() const
double eval_bfunc_3_3_2() const
size_type corr_size() const
Number of correlations.
double eval_bfunc_4_0_6() const
double eval_bfunc_4_0_3() const
double site_eval_at_0_bfunc_2_4_0() const
double eval_bfunc_4_0_1() const
double site_eval_at_0_bfunc_2_0_1() const
double delta_site_eval_at_0_bfunc_4_1_5(int occ_i, int occ_f) const
double eval_bfunc_2_4_2() const
double site_eval_at_0_bfunc_2_5_1() const
double delta_site_eval_at_0_bfunc_3_3_0(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_2_2_1(int occ_i, int occ_f) const
double eval_bfunc_3_2_0() const
double eval_bfunc_2_0_1() const
double site_eval_at_0_bfunc_2_1_2() const
double delta_site_eval_at_0_bfunc_3_0_0(int occ_i, int occ_f) const
double eval_bfunc_4_0_5() const
double site_eval_at_0_bfunc_2_4_1() const
double site_eval_at_0_bfunc_2_2_1() const
double site_eval_at_0_bfunc_3_3_3() const
double site_eval_at_0_bfunc_3_4_7() const
PrimNeighborList::Matrix3Type m_weight_matrix
The weight matrix used for ordering the neighbor list.
double eval_bfunc_4_1_0() const
double delta_site_eval_at_0_bfunc_2_5_1(int occ_i, int occ_f) const
DeltaBasisFuncPtr m_delta_func_lists[1][75]
double eval_bfunc_2_2_1() const
double eval_bfunc_2_2_2() const
double site_eval_at_0_bfunc_4_1_4() const
double(FCC_ternary_Clexulator::* DeltaBasisFuncPtr)(int, int) const
double site_eval_at_0_bfunc_4_0_6() const
double delta_site_eval_at_0_bfunc_4_0_4(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_3_4_5(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_3_3_4() const
double eval_bfunc_3_3_1() const
double site_eval_at_0_bfunc_4_0_11() const
double delta_site_eval_at_0_bfunc_4_0_5(int occ_i, int occ_f) const
double eval_bfunc_3_3_4() const
double eval_bfunc_3_3_3() const
double eval_bfunc_3_4_0() const
double eval_bfunc_2_1_2() const
double delta_site_eval_at_0_bfunc_3_3_3(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_3_3_5() const
double site_eval_at_0_bfunc_3_3_7() const
void calc_delta_point_corr(int b_index, int occ_i, int occ_f, double *corr_begin) const override
Calculate the change in point correlations due to changing an occupant.
double eval_bfunc_4_1_3() const
double delta_site_eval_at_0_bfunc_4_0_2(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_2_4_2() const
double delta_site_eval_at_0_bfunc_3_1_4(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_3_3_2(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_2_0_2(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_3_4_6() const
double eval_bfunc_3_1_4() const
double site_eval_at_0_bfunc_4_0_8() const
double delta_site_eval_at_0_bfunc_2_2_0(int occ_i, int occ_f) const
double eval_bfunc_3_3_6() const
double eval_bfunc_2_0_0() const
double site_eval_at_0_bfunc_4_0_9() const
double eval_bfunc_4_1_1() const
const long int * m_nlist_ptr
Pointer to neighbor list.
double eval_bfunc_3_4_3() const
double site_eval_at_0_bfunc_3_2_1() const
double eval_bfunc_2_1_0() const
double eval_bfunc_2_3_1() const
double site_eval_at_0_bfunc_2_1_1() const
double eval_bfunc_2_2_0() const
double site_eval_at_0_bfunc_3_3_2() const
double eval_bfunc_4_1_2() const
double delta_site_eval_at_0_bfunc_1_0_1(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_3_0_3() const
double eval_bfunc_3_1_2() const
double eval_bfunc_2_4_1() const
double site_eval_at_0_bfunc_3_4_5() const
double site_eval_at_0_bfunc_2_3_0() const
double delta_site_eval_at_0_bfunc_4_1_3(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_4_0_5() const
double site_eval_at_0_bfunc_4_1_3() const
double eval_bfunc_3_1_5() const
double site_eval_at_0_bfunc_3_0_0() const
double eval_bfunc_3_0_2() const
BasisFuncPtr m_orbit_func_list[75]
double eval_bfunc_4_0_11() const
double delta_site_eval_at_0_bfunc_3_3_4(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_3_0_2() const
double site_eval_at_0_bfunc_4_1_5() const
double zero_func(int, int) const
double site_eval_at_0_bfunc_2_5_2() const
double delta_site_eval_at_0_bfunc_4_1_9(int occ_i, int occ_f) const
double eval_bfunc_3_3_7() const
double site_eval_at_0_bfunc_3_2_2() const
double site_eval_at_0_bfunc_1_0_0() const
double delta_site_eval_at_0_bfunc_4_1_4(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_2_3_1() const
double delta_site_eval_at_0_bfunc_4_0_7(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_2_5_2(int occ_i, int occ_f) const
double eval_bfunc_2_0_2() const
double eval_bfunc_1_0_0() const
double delta_site_eval_at_0_bfunc_4_0_3(int occ_i, int occ_f) const
double eval_bfunc_1_0_1() const
double eval_bfunc_4_0_0() const
double delta_site_eval_at_0_bfunc_3_1_3(int occ_i, int occ_f) const
double eval_bfunc_3_4_5() const
double delta_site_eval_at_0_bfunc_2_5_0(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_4_1_1(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_3_4_0(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_4_0_8(int occ_i, int occ_f) const
double eval_bfunc_3_0_1() const
const int * m_occ_ptr
Pointer to beginning of data structure containing occupation variables.
double delta_site_eval_at_0_bfunc_3_0_2(int occ_i, int occ_f) const
double eval_bfunc_3_1_3() const
double site_eval_at_0_bfunc_4_0_4() const
double delta_site_eval_at_0_bfunc_4_1_2(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_3_3_6() const
double delta_site_eval_at_0_bfunc_4_1_7(int occ_i, int occ_f) const
double eval_bfunc_4_1_7() const
void calc_restricted_point_corr(int b_index, double *corr_begin, size_type const *ind_list_begin, size_type const *ind_list_end) const override
Calculate select point correlations about basis site 'b_index'.
double eval_bfunc_4_1_9() const
double eval_bfunc_3_4_7() const
double site_eval_at_0_bfunc_4_0_0() const
const double & occ_func_0_0(const int &nlist_ind) const
double eval_bfunc_3_2_1() const
double delta_site_eval_at_0_bfunc_2_4_0(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_2_1_1(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_2_3_2() const
double delta_site_eval_at_0_bfunc_4_1_0(int occ_i, int occ_f) const
double eval_bfunc_3_4_1() const
double eval_bfunc_3_2_5() const
double delta_site_eval_at_0_bfunc_2_4_1(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_2_1_0(int occ_i, int occ_f) const
double eval_bfunc_4_1_8() const
double site_eval_at_0_bfunc_2_0_0() const
double site_eval_at_0_bfunc_3_1_0() const
double delta_site_eval_at_0_bfunc_3_3_5(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_4_0_3() const
double site_eval_at_0_bfunc_4_1_7() const
double delta_site_eval_at_0_bfunc_3_2_1(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_3_4_1(int occ_i, int occ_f) const
double eval_bfunc_3_2_3() const
CASM::Clexulator_impl::Base * make_FCC_ternary_Clexulator()
Returns a Clexulator_impl::Base* owning a FCC_ternary_Clexulator.
double delta_site_eval_at_0_bfunc_4_0_10(int occ_i, int occ_f) const
double eval_bfunc_0_0_0() const
double eval_bfunc_3_4_4() const
void calc_restricted_global_corr_contribution(double *corr_begin, size_type const *ind_list_begin, size_type const *ind_list_end) const override
Calculate contribution to select global correlations from one unit cell.
double site_eval_at_0_bfunc_3_3_0() const
~FCC_ternary_Clexulator()
double delta_site_eval_at_0_bfunc_3_1_5(int occ_i, int occ_f) const
double delta_site_eval_at_0_bfunc_3_4_2(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_1_0_1() const
double delta_site_eval_at_0_bfunc_4_0_9(int occ_i, int occ_f) const
double eval_bfunc_4_0_10() const
double delta_site_eval_at_0_bfunc_3_3_6(int occ_i, int occ_f) const
double eval_bfunc_3_4_2() const
double eval_bfunc_2_4_0() const
double site_eval_at_0_bfunc_4_0_2() const
double delta_site_eval_at_0_bfunc_2_0_0(int occ_i, int occ_f) const
Abstract base class for cluster expansion correlation calculations.
double eval_bfunc_3_1_0() const
double site_eval_at_0_bfunc_3_4_4() const
double delta_site_eval_at_0_bfunc_3_4_7(int occ_i, int occ_f) const
double site_eval_at_0_bfunc_3_2_3() const
double site_eval_at_0_bfunc_3_3_1() const
double delta_site_eval_at_0_bfunc_4_0_6(int occ_i, int occ_f) const
double eval_bfunc_4_0_2() const
void calc_global_corr_contribution(double *corr_begin) const override
Calculate contribution to global correlations from one unit cell.
double eval_bfunc_4_0_4() const
double delta_site_eval_at_0_bfunc_3_3_7(int occ_i, int occ_f) const
std::set< UnitCellCoord > m_neighborhood
The UnitCellCoord involved in calculating the basis functions, relative origin UnitCell.
double delta_site_eval_at_0_bfunc_2_3_2(int occ_i, int occ_f) const
double eval_bfunc_4_0_9() const
double site_eval_at_0_bfunc_3_1_3() const
double delta_site_eval_at_0_bfunc_4_0_0(int occ_i, int occ_f) const
double eval_bfunc_3_2_2() const
double delta_site_eval_at_0_bfunc_3_2_4(int occ_i, int occ_f) const
std::unique_ptr< FCC_ternary_Clexulator > clone() const
Clone the FCC_ternary_Clexulator.
double site_eval_at_0_bfunc_4_1_8() const
double site_eval_at_0_bfunc_3_1_4() const
double site_eval_at_0_bfunc_4_1_1() const