|
| subroutine, public | lcao_oct_m::lcao_init (this, namespace, space, gr, ions, st) |
| |
| subroutine | lcao2_init () |
| |
| subroutine, public | lcao_oct_m::lcao_run (namespace, space, gr, ions, ext_partners, st, ks, hm, st_start, lmm_r) |
| |
| subroutine, public | lcao_oct_m::lcao_end (this) |
| |
| subroutine, public | lcao_oct_m::lcao_wf (this, st, gr, ions, hm, namespace, start) |
| |
| logical function, public | lcao_oct_m::lcao_is_available (this) |
| |
| integer function, public | lcao_oct_m::lcao_num_orbitals (this) |
| |
| subroutine | lcao_oct_m::lcao_local_index (this, ig, jg, il, jl, prow, pcol) |
| |
| subroutine | lcao_oct_m::lcao_alt_end_orbital (this, iatom) |
| | This function deallocates a set of an atomic orbitals for an atom. It can be called when the batch is empty, in that case it does not do anything. More...
|
| |
| subroutine | lcao_oct_m::lcao_atom_density (this, st, mesh, ions, iatom, spin_channels, rho) |
| |
| subroutine | lcao_oct_m::lcao_guess_density (this, namespace, st, gr, hm, ions, qtot, ispin, spin_channels, rho) |
| | builds a density which is the sum of the atomic densities More...
|
| |
| subroutine | lcao_oct_m::accumulate_rotated_density (mesh, rho, atom_rho, theta, phi) |
| |
| subroutine, public | lcao_oct_m::lcao_init_orbitals (this, namespace, st, gr, ions, start) |
| |
| subroutine | lcao_oct_m::dlcao_atomic_orbital (this, iorb, mesh, st, ions, psi, spin_channel) |
| | This routine fills state psi with an atomic orbital – provided by the pseudopotential structure in geo. More...
|
| |
| subroutine | lcao_oct_m::dlcao_wf (this, st, gr, ions, hm, namespace, start) |
| |
| subroutine | lcao_oct_m::dinit_orbitals (this, namespace, st, gr, ions, start) |
| |
| subroutine | lcao_oct_m::dget_ao (this, st, mesh, ions, iorb, ispin, ao, use_psi) |
| |
| subroutine | lcao_oct_m::dlcao_alt_init_orbitals (this, namespace, st, gr, ions, start) |
| |
| subroutine | lcao_oct_m::dlcao_alt_wf (this, st, gr, ions, hm, namespace, start) |
| | The alternative implementation. More...
|
| |
| subroutine | diagonalization () |
| |
| subroutine | lcao_oct_m::dlcao_alt_get_orbital (this, sphere, ions, ispin, iatom, norbs) |
| | This function generates the set of an atomic orbitals for an atom and stores it in the batch orbitalb. It can be called when the orbitals are already stored. In that case it does not do anything. More...
|
| |
| subroutine | lcao_oct_m::zlcao_atomic_orbital (this, iorb, mesh, st, ions, psi, spin_channel) |
| | This routine fills state psi with an atomic orbital – provided by the pseudopotential structure in geo. More...
|
| |
| subroutine | lcao_oct_m::zlcao_wf (this, st, gr, ions, hm, namespace, start) |
| |
| subroutine | lcao_oct_m::zinit_orbitals (this, namespace, st, gr, ions, start) |
| |
| subroutine | lcao_oct_m::zget_ao (this, st, mesh, ions, iorb, ispin, ao, use_psi) |
| |
| subroutine | lcao_oct_m::zlcao_alt_init_orbitals (this, namespace, st, gr, ions, start) |
| |
| subroutine | lcao_oct_m::zlcao_alt_wf (this, st, gr, ions, hm, namespace, start) |
| | The alternative implementation. More...
|
| |
| subroutine | lcao_oct_m::zlcao_alt_get_orbital (this, sphere, ions, ispin, iatom, norbs) |
| | This function generates the set of an atomic orbitals for an atom and stores it in the batch orbitalb. It can be called when the orbitals are already stored. In that case it does not do anything. More...
|
| |
1.9.4