iterator.f90 File Reference

Provides the implementation of the actual self-consistent field iteractions. More...

Modules
module	tblite_scf_iterator
	Iterator for evaluating the Hamiltonian self-consistently.

Functions/Subroutines
subroutine, public	tblite_scf_iterator::next_scf (iscf, mol, bas, wfn, solver, mixer, info, coulomb, dispersion, interactions, ints, pot, ccache, dcache, icache, energies, error)
	Evaluate self-consistent iteration for the density-dependent Hamiltonian.
subroutine, public	tblite_scf_iterator::get_electronic_energy (h0, density, energies)
subroutine, public	tblite_scf_iterator::reduce (reduced, full, map)
subroutine, public	tblite_scf_iterator::get_qat_from_qsh (bas, qsh, qat)
integer function, public	tblite_scf_iterator::get_mixer_dimension (mol, bas, info)
subroutine, public	tblite_scf_iterator::get_density (wfn, solver, ints, ts, error)

Detailed Description

Provides the implementation of the actual self-consistent field iteractions.