(git:58e3e09)
atom_kind_orbitals.F File Reference

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Modules

module  atom_kind_orbitals
 calculate the orbitals for a given atomic kind type
 

Functions/Subroutines

subroutine, public atom_kind_orbitals::calculate_atomic_orbitals (atomic_kind, qs_kind, agrid, iunit, pmat, fmat, density, wavefunction, wfninfo, confine, xc_section, nocc)
 ... More...
 
subroutine, public atom_kind_orbitals::calculate_atomic_density (density, atomic_kind, qs_kind, ngto, iunit, allelectron, confine)
 ... More...
 
subroutine, public atom_kind_orbitals::calculate_atomic_relkin (atomic_kind, qs_kind, rel_control, rtmat)
 ... More...
 
subroutine, public atom_kind_orbitals::gth_potential_conversion (gth_potential, gth_atompot)
 ... More...