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KIDS
ver-0.0.1
KIDS : Kernel Integrated Dynamics Simulator
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Dimension namespace locates read parameters for system size. More...
Typedefs | |
using | sh_ref = std::vector<std::size_t*> |
Functions | |
void | static_build_shapes () |
Shape | shape_1 (1) |
Shape | shape_2 (2) |
Shape | shape_X (1) |
Shape | shape_M (sh_ref{&M}) |
Shape | shape_P (sh_ref{&P}) |
Shape | shape_N (sh_ref{&N}) |
Shape | shape_F (sh_ref{&F}) |
Shape | shape_Fadd1 (sh_ref{&Fadd1}) |
Shape | shape_MP (sh_ref{&M, &P}) |
Shape | shape_PP (sh_ref{&P, &P}) |
Shape | shape_PN (sh_ref{&P, &N}) |
Shape | shape_PNN (sh_ref{&P, &N, &N}) |
Shape | shape_PF (sh_ref{&P, &F}) |
Shape | shape_PFF (sh_ref{&P, &F, &F}) |
Shape | shape_PNFF (sh_ref{&P, &N, &F, &F}) |
Shape | shape_NF (sh_ref{&N, &F}) |
Shape | shape_NN (sh_ref{&N, &N}) |
Shape | shape_FF (sh_ref{&F, &F}) |
Shape | shape_NFF (sh_ref{&N, &F, &F}) |
Shape | shape_NNFF (sh_ref{&N, &N, &F, &F}) |
Variables | |
std::size_t | M |
Number of Monte Carlo calculations. | |
std::size_t | P |
Number of parallel trajectories (swarms of trajectories) in each Monte Carlo run. | |
std::size_t | N |
Number of nuclear degrees of freedom. | |
std::size_t | F |
Number of electronic degrees of freedom. | |
std::size_t | MP |
Product of M and P (M * P). | |
std::size_t | PP |
Product of P and P (P * P). | |
std::size_t | PN |
Product of P and N (P * N). | |
std::size_t | PNN |
Product of P, N, and N (P * N * N). | |
std::size_t | PF |
Product of P and F (P * F). | |
std::size_t | PFF |
Product of P, F, and F (P * F * F). | |
std::size_t | PNFF |
Product of P, N, F, and F (P * N * F * F). | |
std::size_t | NF |
Product of N and F (N * F). | |
std::size_t | NN |
Product of N and N (N * N). | |
std::size_t | FF |
Product of F and F (F * F). | |
std::size_t | NFF |
Product of N, F, and F (N * F * F). | |
std::size_t | NNFF |
Product of N, N, F, and F (N * N * F * F). | |
std::size_t | Fadd1 |
F plus 1 (F + 1). | |
Shape | shape_1 |
Shape corresponding to a single element (1). | |
Shape | shape_2 |
Shape corresponding to two elements (2). | |
Shape | shape_X |
Shape for an arbitrary number of elements. | |
Shape | shape_M |
Shape for the number of Monte Carlo calculations (M). | |
Shape | shape_P |
Shape for the number of parallel trajectories (P). | |
Shape | shape_N |
Shape for the number of nuclear degrees of freedom (N). | |
Shape | shape_F |
Shape for the number of electronic degrees of freedom (F). | |
Shape | shape_Fadd1 |
Shape for F plus 1 (F + 1). | |
Shape | shape_MP |
Shape for the product of M and P (M * P). | |
Shape | shape_PP |
Shape for the product of P and P (P * P). | |
Shape | shape_PN |
Shape for the product of P and N (P * N). | |
Shape | shape_PNN |
Shape for the product of P, N, and N (P * N * N). | |
Shape | shape_PF |
Shape for the product of P and F (P * F). | |
Shape | shape_PFF |
Shape for the product of P, F, and F (P * F * F). | |
Shape | shape_PNFF |
Shape for the product of P, N, F, and F (P * N * F * F). | |
Shape | shape_NF |
Shape for the product of N and F (N * F). | |
Shape | shape_NN |
Shape for the product of N and N (N * N). | |
Shape | shape_FF |
Shape for the product of F and F (F * F). | |
Shape | shape_NFF |
Shape for the product of N, F, and F (N * F * F). | |
Shape | shape_NNFF |
Shape for the product of N, N, F, and F (N * N * F * F). | |
Shape | shape_Nxgrid (1) |
Shape | shape_Nb (1) |
Dimension namespace locates read parameters for system size.
using PROJECT_NS::Dimension::sh_ref = std::vector<std::size_t*> |
Definition at line 26 of file vars_list.cpp.
Shape PROJECT_NS::Dimension::shape_1 | ( | 1 | ) |
Shape PROJECT_NS::Dimension::shape_2 | ( | 2 | ) |
Shape PROJECT_NS::Dimension::shape_X | ( | 1 | ) |
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extern |
Definition at line 50 of file vars_list.cpp.
References F, Fadd1, FF, M, MP, N, NF, NFF, NN, P, PF, PFF, PN, PNFF, PNN, PP, shape_F, shape_Fadd1, shape_FF, shape_M, shape_MP, shape_N, shape_NF, shape_NFF, shape_NN, shape_NNFF, shape_P, shape_PF, shape_PFF, shape_PN, shape_PNFF, shape_PNN, shape_PP, and PROJECT_NS::Shape::static_build().
Referenced by PROJECT_NS::Kernel_Read_Dimensions::setInputParam_impl().
std::size_t PROJECT_NS::Dimension::F |
Number of electronic degrees of freedom.
Definition at line 11 of file vars_list.cpp.
Referenced by PROJECT_NS::elec_utils::c_window(), PROJECT_NS::calc_distforce(), PROJECT_NS::calc_Ew(), PROJECT_NS::calc_wrho(), PROJECT_NS::Kernel_GWP::cloning(), PROJECT_NS::Kernel_Conserve::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_GWP::executeKernel_impl(), PROJECT_NS::Kernel_NADForce::executeKernel_impl(), PROJECT_NS::Kernel_Representation::executeKernel_impl(), PROJECT_NS::Kernel_Update_c::executeKernel_impl(), PROJECT_NS::Model_Interf_MNDO::executeKernel_impl(), PROJECT_NS::Model_LVCM::executeKernel_impl(), PROJECT_NS::Model_NAD1D::executeKernel_impl(), PROJECT_NS::elec_utils::hopping_choose(), PROJECT_NS::elec_utils::hopping_direction(), PROJECT_NS::elec_utils::hopping_direction(), PROJECT_NS::Kernel_GWP::impl_0(), PROJECT_NS::Kernel_GWP::impl_1(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), PROJECT_NS::elec_utils::ker_binning(), PROJECT_NS::elec_utils::max_choose(), PROJECT_NS::Model_Interf_MNDO::parse_standard(), PROJECT_NS::elec_utils::pop_choose(), PROJECT_NS::elec_utils::pop_neg_choose(), PROJECT_NS::Kernel_GWP::setInputDataSet_impl(), PROJECT_NS::Model_Interf_MNDO::setInputDataSet_impl(), PROJECT_NS::Model_LVCM::setInputDataSet_impl(), PROJECT_NS::Model_SystemBath::setInputDataSet_impl(), PROJECT_NS::Kernel_Elec::setInputParam_impl(), PROJECT_NS::Kernel_Elec_NAD::setInputParam_impl(), PROJECT_NS::Kernel_Elec_Switch::setInputParam_impl(), PROJECT_NS::Kernel_GWP::setInputParam_impl(), PROJECT_NS::Kernel_Read_Dimensions::setInputParam_impl(), PROJECT_NS::Model_Interf_MNDO::setInputParam_impl(), shape_F(), shape_FF(), shape_NF(), shape_NFF(), shape_NNFF(), shape_PF(), shape_PFF(), shape_PNFF(), static_build_shapes(), and PROJECT_NS::Model_Interf_MNDO::track_nac_sign().
std::size_t PROJECT_NS::Dimension::Fadd1 |
F plus 1 (F + 1).
Definition at line 24 of file vars_list.cpp.
Referenced by PROJECT_NS::elec_utils::c_window(), PROJECT_NS::calc_distforce(), PROJECT_NS::calc_Ew(), PROJECT_NS::calc_wrho(), PROJECT_NS::Kernel_GWP::cloning(), PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_NADForce::executeKernel_impl(), PROJECT_NS::Kernel_Representation::executeKernel_impl(), PROJECT_NS::Model_LVCM::executeKernel_impl(), PROJECT_NS::Model_SystemBath::executeKernel_impl(), PROJECT_NS::elec_utils::hopping_choose(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::elec_utils::ker_binning(), PROJECT_NS::elec_utils::max_choose(), PROJECT_NS::Model_Interf_MNDO::parse_standard(), PROJECT_NS::elec_utils::pop_choose(), PROJECT_NS::elec_utils::pop_neg_choose(), PROJECT_NS::Model_LVCM::setInputDataSet_impl(), shape_Fadd1(), and static_build_shapes().
std::size_t PROJECT_NS::Dimension::FF |
Product of F and F (F * F).
Definition at line 21 of file vars_list.cpp.
Referenced by PROJECT_NS::calc_distforce(), PROJECT_NS::Kernel_GWP::calc_Hbasis_adia(), PROJECT_NS::Kernel_GWP::cloning(), PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_GWP::executeKernel_impl(), PROJECT_NS::Kernel_NADForce::executeKernel_impl(), PROJECT_NS::Kernel_Representation::executeKernel_impl(), PROJECT_NS::Kernel_Update_c::executeKernel_impl(), PROJECT_NS::Model_ElectronTransfer::executeKernel_impl(), PROJECT_NS::Model_LVCM::executeKernel_impl(), PROJECT_NS::Model_NAD1D::executeKernel_impl(), PROJECT_NS::Model_SystemBath::executeKernel_impl(), PROJECT_NS::elec_utils::hopping_direction(), PROJECT_NS::elec_utils::hopping_direction(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), PROJECT_NS::elec_utils::ker_binning(), PROJECT_NS::Model_Interf_MNDO::parse_standard(), PROJECT_NS::Kernel_GWP::setInputDataSet_impl(), PROJECT_NS::Model_ElectronTransfer::setInputDataSet_impl(), PROJECT_NS::Model_LVCM::setInputDataSet_impl(), PROJECT_NS::Model_NAD1D::setInputDataSet_impl(), PROJECT_NS::Model_SystemBath::setInputDataSet_impl(), static_build_shapes(), and PROJECT_NS::Model_Interf_MNDO::track_nac_sign().
std::size_t PROJECT_NS::Dimension::M |
Number of Monte Carlo calculations.
Definition at line 8 of file vars_list.cpp.
Referenced by PROJECT_NS::Kernel_Read_Dimensions::setInputParam_impl(), shape_M(), shape_MP(), and static_build_shapes().
std::size_t PROJECT_NS::Dimension::MP |
Product of M and P (M * P).
Definition at line 12 of file vars_list.cpp.
Referenced by static_build_shapes().
std::size_t PROJECT_NS::Dimension::N |
Number of nuclear degrees of freedom.
Definition at line 10 of file vars_list.cpp.
Referenced by PROJECT_NS::calc_distforce(), PROJECT_NS::Kernel_GWP::cloning(), PROJECT_NS::Kernel_Conserve::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_NADForce::executeKernel_impl(), PROJECT_NS::Kernel_Representation::executeKernel_impl(), PROJECT_NS::Kernel_Update_p::executeKernel_impl(), PROJECT_NS::Model_ElectronTransfer::executeKernel_impl(), PROJECT_NS::Model_Interf_MNDO::executeKernel_impl(), PROJECT_NS::Model_LVCM::executeKernel_impl(), PROJECT_NS::Model_SystemBath::executeKernel_impl(), PROJECT_NS::elec_utils::hopping_direction(), PROJECT_NS::elec_utils::hopping_direction(), PROJECT_NS::elec_utils::hopping_impulse(), PROJECT_NS::hopping_impulse(), PROJECT_NS::Kernel_GWP::impl_0(), PROJECT_NS::Kernel_GWP::impl_1(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), PROJECT_NS::Kernel_Update_p::initializeKernel_impl(), PROJECT_NS::Model_ElectronTransfer::initializeKernel_impl(), PROJECT_NS::Model_Interf_MNDO::initializeKernel_impl(), PROJECT_NS::Model_LVCM::initializeKernel_impl(), PROJECT_NS::Model_NAD1D::initializeKernel_impl(), PROJECT_NS::Model_SystemBath::initializeKernel_impl(), PROJECT_NS::Model_Interf_MNDO::parse_hessian(), PROJECT_NS::Model_Interf_MNDO::parse_standard(), PROJECT_NS::Kernel_GWP::setInputDataSet_impl(), PROJECT_NS::Kernel_Update_x::setInputDataSet_impl(), PROJECT_NS::Model_ElectronTransfer::setInputDataSet_impl(), PROJECT_NS::Model_Interf_MNDO::setInputDataSet_impl(), PROJECT_NS::Model_LVCM::setInputDataSet_impl(), PROJECT_NS::Model_NAD1D::setInputDataSet_impl(), PROJECT_NS::Model_SystemBath::setInputDataSet_impl(), PROJECT_NS::Kernel_Read_Dimensions::setInputParam_impl(), PROJECT_NS::Model_Interf_MNDO::setInputParam_impl(), shape_N(), shape_NF(), shape_NFF(), shape_NN(), shape_NNFF(), shape_PN(), shape_PNFF(), shape_PNN(), static_build_shapes(), and PROJECT_NS::Model_Interf_MNDO::track_nac_sign().
std::size_t PROJECT_NS::Dimension::NF |
Product of N and F (N * F).
Definition at line 19 of file vars_list.cpp.
Referenced by PROJECT_NS::Kernel_Representation::executeKernel_impl(), and static_build_shapes().
std::size_t PROJECT_NS::Dimension::NFF |
Product of N, F, and F (N * F * F).
Definition at line 22 of file vars_list.cpp.
Referenced by PROJECT_NS::Kernel_GWP::cloning(), PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_NADForce::executeKernel_impl(), PROJECT_NS::Kernel_Representation::executeKernel_impl(), PROJECT_NS::Model_ElectronTransfer::executeKernel_impl(), PROJECT_NS::Model_Interf_MNDO::executeKernel_impl(), PROJECT_NS::Model_LVCM::executeKernel_impl(), PROJECT_NS::Model_SystemBath::executeKernel_impl(), static_build_shapes(), and PROJECT_NS::Model_Interf_MNDO::track_nac_sign().
std::size_t PROJECT_NS::Dimension::NN |
Product of N and N (N * N).
Definition at line 20 of file vars_list.cpp.
Referenced by PROJECT_NS::Model_ElectronTransfer::executeKernel_impl(), PROJECT_NS::Model_LVCM::executeKernel_impl(), PROJECT_NS::Model_SystemBath::executeKernel_impl(), PROJECT_NS::Model_Interf_MNDO::parse_hessian(), and static_build_shapes().
std::size_t PROJECT_NS::Dimension::NNFF |
Product of N, N, F, and F (N * N * F * F).
Definition at line 23 of file vars_list.cpp.
std::size_t PROJECT_NS::Dimension::P |
Number of parallel trajectories (swarms of trajectories) in each Monte Carlo run.
Definition at line 9 of file vars_list.cpp.
Referenced by PROJECT_NS::Kernel_GWP::cloning(), PROJECT_NS::Kernel_Conserve::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_GWP::executeKernel_impl(), PROJECT_NS::Kernel_NADForce::executeKernel_impl(), PROJECT_NS::Kernel_Representation::executeKernel_impl(), PROJECT_NS::Kernel_Update_c::executeKernel_impl(), PROJECT_NS::Kernel_Update_p::executeKernel_impl(), PROJECT_NS::Model_ElectronTransfer::executeKernel_impl(), PROJECT_NS::Model_LVCM::executeKernel_impl(), PROJECT_NS::Model_SystemBath::executeKernel_impl(), PROJECT_NS::Kernel_GWP::impl_0(), PROJECT_NS::Kernel_GWP::impl_1(), PROJECT_NS::Kernel_Conserve::initializeKernel_impl(), PROJECT_NS::Kernel_Elec::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), PROJECT_NS::Kernel_Update_p::initializeKernel_impl(), PROJECT_NS::Model_ElectronTransfer::initializeKernel_impl(), PROJECT_NS::Model_LVCM::initializeKernel_impl(), PROJECT_NS::Model_SystemBath::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::setInputDataSet_impl(), PROJECT_NS::Kernel_Update_x::setInputDataSet_impl(), PROJECT_NS::Kernel_Read_Dimensions::setInputParam_impl(), shape_MP(), shape_P(), shape_PF(), shape_PFF(), shape_PN(), shape_PNFF(), shape_PNN(), shape_PP(), and static_build_shapes().
std::size_t PROJECT_NS::Dimension::PF |
Product of P and F (P * F).
Definition at line 16 of file vars_list.cpp.
Referenced by PROJECT_NS::Kernel_GWP::impl_1(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::setInputDataSet_impl(), and static_build_shapes().
std::size_t PROJECT_NS::Dimension::PFF |
Product of P, F, and F (P * F * F).
Definition at line 17 of file vars_list.cpp.
Referenced by PROJECT_NS::Kernel_Elec::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), PROJECT_NS::Kernel_Representation::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::setInputDataSet_impl(), and static_build_shapes().
std::size_t PROJECT_NS::Dimension::PN |
Product of P and N (P * N).
Definition at line 14 of file vars_list.cpp.
Referenced by PROJECT_NS::Kernel_Update_T::executeKernel_impl(), PROJECT_NS::Kernel_Update_x::executeKernel_impl(), PROJECT_NS::Kernel_GWP::impl_1(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), PROJECT_NS::Model_ElectronTransfer::initializeKernel_impl(), PROJECT_NS::Model_LVCM::initializeKernel_impl(), PROJECT_NS::Model_SystemBath::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::setInputDataSet_impl(), PROJECT_NS::Kernel_Update_T::setInputDataSet_impl(), and static_build_shapes().
std::size_t PROJECT_NS::Dimension::PNFF |
Product of P, N, F, and F (P * N * F * F).
Definition at line 18 of file vars_list.cpp.
Referenced by PROJECT_NS::Kernel_GWP::setInputDataSet_impl(), and static_build_shapes().
std::size_t PROJECT_NS::Dimension::PNN |
Product of P, N, and N (P * N * N).
Definition at line 15 of file vars_list.cpp.
Referenced by static_build_shapes().
std::size_t PROJECT_NS::Dimension::PP |
Product of P and P (P * P).
Definition at line 13 of file vars_list.cpp.
Referenced by PROJECT_NS::Kernel_GWP::impl_0(), PROJECT_NS::Kernel_GWP::impl_1(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::setInputDataSet_impl(), and static_build_shapes().
Shape for the number of electronic degrees of freedom (F).
Referenced by static_build_shapes().
Shape for F plus 1 (F + 1).
Referenced by static_build_shapes().
Shape for the product of F and F (F * F).
Referenced by static_build_shapes().
Shape for the number of Monte Carlo calculations (M).
Referenced by static_build_shapes().
Shape for the product of M and P (M * P).
Referenced by static_build_shapes().
Shape for the number of nuclear degrees of freedom (N).
Referenced by static_build_shapes().
Shape PROJECT_NS::Dimension::shape_Nb(1) | ( | 1 | ) |
Shape for the product of N and F (N * F).
Referenced by static_build_shapes().
Shape for the product of N, F, and F (N * F * F).
Referenced by static_build_shapes().
Shape for the product of N and N (N * N).
Referenced by static_build_shapes().
Shape for the product of N, N, F, and F (N * N * F * F).
Referenced by static_build_shapes().
Shape PROJECT_NS::Dimension::shape_Nxgrid(1) | ( | 1 | ) |
Shape for the number of parallel trajectories (P).
Referenced by static_build_shapes().
Shape for the product of P and F (P * F).
Referenced by static_build_shapes().
Shape for the product of P, F, and F (P * F * F).
Referenced by static_build_shapes().
Shape for the product of P and N (P * N).
Referenced by static_build_shapes().
Shape for the product of P, N, F, and F (P * N * F * F).
Referenced by static_build_shapes().
Shape for the product of P, N, and N (P * N * N).
Referenced by static_build_shapes().
Shape for the product of P and P (P * P).
Referenced by static_build_shapes().