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ampsci
c++ program for high-precision atomic structure calculations of single-valence systems
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Class stores set of continuum orbitals, and solves using Hartree-Fock method. More...
#include <ContinuumOrbitals.hpp>
Public Member Functions | |
| ContinuumOrbitals (const Wavefunction &wf) | |
| Takes existing Wavefunction object to construct. | |
| ContinuumOrbitals (const HF::HartreeFock *hf) | |
| Construct with Hartree-Fock pointer. | |
| ContinuumOrbitals & | operator= (const ContinuumOrbitals &)=default |
| ContinuumOrbitals (const ContinuumOrbitals &)=default | |
| int | solveContinuumHF (double ec, int min_l, int max_l, const DiracSpinor *psi=nullptr, bool force_rescale=false, bool subtract_self=true, bool force_orthog=true) |
| Solves continuum states with energy ec between min/max l. | |
| int | solveContinuumZeff (double ec, int min_l, int max_l, double Z_eff, const DiracSpinor *Fi, bool force_orthog) |
| Solves cntm states using simple H-like potential eith effective charge (Z_eff). Usually, Zeff = sqrt{2 * I_{njl}} * n. | |
| double | check_orthog (bool print=true) const |
| Checks orthogonality between cntm and core orbitals, returns worst eps. | |
| void | clear () |
| Resets (deletes) all orbitals. | |
Public Attributes | |
| std::vector< DiracSpinor > | orbitals {} |
Class stores set of continuum orbitals, and solves using Hartree-Fock method.
1.9.1