#include <InitParameters.h>
Public Member Functions | |
| InitParameters () | |
| void | print_params () const |
| void | read (World &world, const std::string &filename, bool restart, bool Krestricted) |
| void | readnw (World &world, const std::string &filename, bool Krestricted) |
Public Attributes | |
| bool | closed_shell |
| Tensor< double > | energies |
| Energies of input orbitals. More... | |
| std::string | inFile |
| Name of input archive to read in. More... | |
| double | Init_total_energy |
| Total energy of the nonrelativistic ground state. More... | |
| double | L |
| Box size of input - Dirac Fock calcluation is in same box. More... | |
| Molecule | molecule |
| The molecule used in input calculation. More... | |
| unsigned int | num_occupied |
| Number of orbitals. More... | |
| Tensor< double > | occ |
| Occupancy of input orbitals. More... | |
| std::vector< Fcwf > | orbitals |
| The occupied orbitals. More... | |
| int | order |
| Order of polynomial used in input. More... | |
| bool | spinrestricted |
| Indicates if input calc. was spin-restricted. More... | |
Constructor & Destructor Documentation
◆ InitParameters()
|
inline |
Member Function Documentation
◆ print_params()
|
inline |
References energies, inFile, Init_total_energy, L, num_occupied, order, madness::print(), and spinrestricted.
Referenced by DF::DF().
◆ read()
|
inline |
References closed_shell, madness::copy(), energies, madness::filename, madness::function_real2complex(), inFile, Init_total_energy, L, MADNESS_CHECK, molecule, myxfunc(), myyfunc(), Fcwf::normalize(), num_occupied, occ, orbitals, order, madness::print(), madness::World::rank(), Fcwf::scale(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), spinrestricted, madness::info::version(), and xc.
Referenced by DF::DF().
◆ readnw()
|
inline |
References madness::Molecule::add_atom(), slymer::ES_Interface::atoms, slymer::Properties::Basis, slymer::ES_Interface::basis_set, slymer::ES_Interface::beta_energies, slymer::ES_Interface::beta_occupancies, closed_shell, energies, slymer::Properties::Energies, slymer::ES_Interface::energies, slymer::ES_Interface::err, madness::filename, madness::function_real2complex(), madness::FunctionFactory< T, NDIM >::functor(), Init_total_energy, L, MADNESS_ASSERT, MADNESS_CHECK, molecule, slymer::Properties::MOs, slymer::ES_Interface::MOs, madness::norm2(), Fcwf::normalize(), madness::normalize(), num_occupied, slymer::Properties::Occupancies, slymer::ES_Interface::occupancies, orbitals, order, madness::print(), q(), madness::World::rank(), slymer::NWChem_Interface::read(), Fcwf::scale(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::BaseTensor::size(), madness::symbol_to_atomic_number(), and madness::transform().
Referenced by DF::DF().
Member Data Documentation
◆ closed_shell
◆ energies
| Tensor<double> madness::InitParameters::energies |
Energies of input orbitals.
Referenced by DF::DF(), print_params(), read(), and readnw().
◆ inFile
| std::string madness::InitParameters::inFile |
Name of input archive to read in.
Referenced by print_params(), and read().
◆ Init_total_energy
| double madness::InitParameters::Init_total_energy |
Total energy of the nonrelativistic ground state.
Referenced by DF::DF(), print_params(), read(), and readnw().
◆ L
| double madness::InitParameters::L |
Box size of input - Dirac Fock calcluation is in same box.
Referenced by print_params(), read(), readnw(), and DF::saveDF().
◆ molecule
| Molecule madness::InitParameters::molecule |
The molecule used in input calculation.
Referenced by DF::make_gaussian_potential(), DF::print_molecule(), read(), readnw(), and DF::saveDF().
◆ num_occupied
| unsigned int madness::InitParameters::num_occupied |
Number of orbitals.
Referenced by DF::DF(), DF::DF_load_balance(), DF::diagonalize(), DF::exchange(), DF::iterate(), DF::make_component_lineplots(), DF::make_component_logplots(), DF::make_density_lineplots(), print_params(), DF::print_sizes(), read(), readnw(), DF::saveDF(), and DF::solve_occupied().
◆ occ
◆ orbitals
| std::vector<Fcwf> madness::InitParameters::orbitals |
◆ order
| int madness::InitParameters::order |
Order of polynomial used in input.
Referenced by DF::DF(), print_params(), read(), readnw(), and DF::saveDF().
◆ spinrestricted
| bool madness::InitParameters::spinrestricted |
Indicates if input calc. was spin-restricted.
Referenced by print_params(), and read().
The documentation for this struct was generated from the following file:
