The Periodic Solver group is a group that contains the software objects that are needed to solve a periodic Kohn-Sham hamiltonian. More...
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Classes | |
| class | madness::SubspaceK< T, NDIM > |
| The SubspaceK class is a container class holding previous orbitals and residuals. More... | |
| class | madness::Subspace< T, NDIM > |
| The SubspaceK class is a container class holding previous orbitals and residuals. More... | |
| class | madness::Solver< T, NDIM > |
| The main class of the periodic DFT solver
. More... | |
| struct | madness::Solver< T, NDIM >::GuessDensity |
![\[ z = frac{x}{1 - y^2} \]](form_43.png)
Functions | |
| template<typename T > | |
| T | madness::stheta_fd (const T &x) |
| rfunctionT | madness::Solver< T, NDIM >::compute_rho_slow (const vecfuncT &phis, std::vector< KPoint > kpoints, std::vector< double > occs) |
| Compute the electronic density for either a molecular or periodic system. More... | |
| void | madness::Solver< T, NDIM >::apply_potential (vecfuncT &pfuncsa, vecfuncT &pfuncsb, const vecfuncT &phisa, const vecfuncT &phisb, const rfunctionT &rhoa, const rfunctionT &rhob, const rfunctionT &rho) |
| Applies the LDA effective potential to each orbital. Currently only lda and spin-polarized is not implemented. More... | |
Detailed Description
The Periodic Solver group is a group that contains the software objects that are needed to solve a periodic Kohn-Sham hamiltonian.
Function Documentation
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inline |
Applies the LDA effective potential to each orbital. Currently only lda and spin-polarized is not implemented.
References madness::apply(), madness::Solver< T, NDIM >::apply_hf_exchange3(), madness::Solver< T, NDIM >::apply_hf_exchange4(), madness::Solver< T, NDIM >::calculate_kinetic_energy(), madness::copy(), madness::Solver< T, NDIM >::END_TIMER(), madness::ElectronicStructureParams::functional, madness::inner(), madness::ElectronicStructureParams::ispotential, MADNESS_EXCEPTION, madness::mul_sparse(), madness::ElectronicStructureParams::ngridk0, madness::ElectronicStructureParams::ngridk1, madness::ElectronicStructureParams::ngridk2, madness::norm2(), madness::World::rank(), madness::ElectronicStructureParams::spinpol, madness::Solver< T, NDIM >::START_TIMER(), madness::ElectronicStructureParams::thresh, madness::Function< T, NDIM >::trace(), madness::Function< T, NDIM >::unaryop(), and xc.
Referenced by madness::Solver< T, NDIM >::solve().
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inline |
Compute the electronic density for either a molecular or periodic system.
References madness::abssq(), madness::WorldGopInterface::fence(), madness::World::gop, madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::trace(), madness::Function< T, NDIM >::truncate(), and madness::KPoint::weight().
| T madness::stheta_fd | ( | const T & | x | ) |
-Dirac distribution function for fixing the occupation numbers
References mpfr::exp().
Referenced by madness::Solver< T, NDIM >::fix_occupations().
