#include <madness/mra/mra.h>#include <madness/mra/functypedefs.h>#include <madness/chem/pointgroupoperator.h>#include <madness/chem/pointgroupsymmetry.h>
Namespaces | |
| madness | |
| File holds all helper structures necessary for the CC_Operator and CC2 class. | |
Functions | |
| int | check_multiplication_table_c2v (World &world) |
| perform all operator multiplication of the c2v group, subtract the result More... | |
| int | check_operator_multiplications_2d (World &world) |
| test a small number of operator multiplications, including a hard-wire test More... | |
| int | check_operator_multiplications_3d (World &world) |
| test a small number of operator multiplications, including a hard-wire test More... | |
| std::vector< std::string > | madness::cubefile_header (std::string filename="input", const bool &no_orient=false) |
| double | dgaussian (const coord_3d &r) |
| double | gaussian_shift_2d (const coord_2d &r) |
| double | gaussian_shift_3d (const coord_3d &r) |
| int | main (int argc, char **argv) |
| double | one1 (const coord_3d &r) |
| void | plot_symmetry_operators (World &world) |
| double | s_x_gaussian_shift_2d (const coord_2d &r) |
| double | s_xz_dgaussian (const coord_3d &r) |
| int | test_orthogonalization (World &world) |
| int | test_projector (World &world) |
| symmetrize a trial function, check its behavior according to the group table More... | |
| double | xyyygaussian (const coord_2d &r) |
Function Documentation
◆ check_multiplication_table_c2v()
| int check_multiplication_table_c2v | ( | World & | world | ) |
perform all operator multiplication of the c2v group, subtract the result
References a1, a2, dgaussian(), e(), madness::norm2(), p(), madness::pg_c2x(), madness::pg_c2y(), madness::pg_c2z(), madness::pg_c4x(), madness::pg_c4y(), madness::pg_c4z(), madness::pg_identity(), madness::pg_inversion(), madness::pg_sigma_xy(), madness::pg_sigma_xz(), madness::pg_sigma_yz(), and madness::print().
Referenced by main().
◆ check_operator_multiplications_2d()
| int check_operator_multiplications_2d | ( | World & | world | ) |
test a small number of operator multiplications, including a hard-wire test
References e(), gaussian_shift_2d(), madness::norm2(), p(), madness::pg_c2(), madness::pg_c4(), madness::pg_identity(), madness::pg_inversion(), madness::pg_sigma_x(), madness::pg_sigma_y(), madness::print(), and s_x_gaussian_shift_2d().
Referenced by main().
◆ check_operator_multiplications_3d()
| int check_operator_multiplications_3d | ( | World & | world | ) |
test a small number of operator multiplications, including a hard-wire test
References dgaussian(), e(), madness::Function< T, NDIM >::norm2(), madness::norm2(), p(), madness::pg_c2x(), madness::pg_c2y(), madness::pg_c2z(), madness::pg_c4x(), madness::pg_c4y(), madness::pg_c4z(), madness::pg_identity(), madness::pg_inversion(), madness::pg_sigma_xy(), madness::pg_sigma_xz(), madness::pg_sigma_yz(), madness::print(), and s_xz_dgaussian().
Referenced by main().
◆ dgaussian()
| double dgaussian | ( | const coord_3d & | r | ) |
Referenced by check_multiplication_table_c2v(), check_operator_multiplications_3d(), and plot_symmetry_operators().
◆ gaussian_shift_2d()
| double gaussian_shift_2d | ( | const coord_2d & | r | ) |
Referenced by check_operator_multiplications_2d(), and plot_symmetry_operators().
◆ gaussian_shift_3d()
| double gaussian_shift_3d | ( | const coord_3d & | r | ) |
Referenced by test_orthogonalization(), and test_projector().
◆ main()
| int main | ( | int | argc, |
| char ** | argv | ||
| ) |
References check_multiplication_table_c2v(), check_operator_multiplications_2d(), check_operator_multiplications_3d(), SafeMPI::COMM_WORLD, madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), madness::print(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::startup(), test_orthogonalization(), and test_projector().
◆ one1()
| double one1 | ( | const coord_3d & | r | ) |
Referenced by Ansatz0::R(), Ansatz0::Rinv(), and test_orthogonalization().
◆ plot_symmetry_operators()
| void plot_symmetry_operators | ( | World & | world | ) |
References dgaussian(), e(), madness::f, gaussian_shift_2d(), p(), madness::pg_c2x(), madness::pg_c2y(), madness::pg_c2z(), madness::pg_c4(), madness::pg_c4x(), madness::pg_c4y(), madness::pg_c4z(), madness::pg_identity(), madness::pg_inversion(), madness::pg_sigma_x(), madness::pg_sigma_xy(), madness::pg_sigma_xz(), madness::pg_sigma_y(), madness::pg_sigma_yz(), madness::plot_plane(), and madness::print().
◆ s_x_gaussian_shift_2d()
| double s_x_gaussian_shift_2d | ( | const coord_2d & | r | ) |
Referenced by check_operator_multiplications_2d().
◆ s_xz_dgaussian()
| double s_xz_dgaussian | ( | const coord_3d & | r | ) |
Referenced by check_operator_multiplications_3d().
◆ test_orthogonalization()
| int test_orthogonalization | ( | World & | world | ) |
References madness::projector_irrep::create_symmetry_adapted_basis(), madness::BaseTensor::dim(), e(), madness::error(), madness::f, gaussian_shift_3d(), madness::projector_irrep::get_table(), madness::matrix_inner(), madness::detail::norm(), madness::Tensor< T >::normf(), one1(), madness::charactertable::operators_, madness::charactertable::order_, madness::pg_c2x(), madness::pg_c2y(), madness::pg_c2z(), madness::pg_c4x(), madness::pg_c4y(), madness::pg_c4z(), madness::pg_identity(), madness::pg_inversion(), madness::pg_sigma_xy(), madness::pg_sigma_xz(), madness::pg_sigma_yz(), madness::print(), madness::projector_irrep::set_verbosity(), and madness::BaseTensor::size().
Referenced by main().
◆ test_projector()
| int test_projector | ( | World & | world | ) |
symmetrize a trial function, check its behavior according to the group table
References madness::error(), madness::f, f1, gaussian_shift_3d(), madness::projector_irrep::get_all_irreps(), madness::projector_irrep::get_table(), madness::charactertable::irreps_, madness::pg_operator::name(), madness::norm2(), madness::charactertable::operators_, madness::charactertable::order_, madness::print(), and madness::projector_irrep::set_irrep().
Referenced by main().
◆ xyyygaussian()
| double xyyygaussian | ( | const coord_2d & | r | ) |
