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Data Types | Functions/Subroutines | Variables
lcao_oct_m Module Reference

Data Types

type  lcao_t
 

Functions/Subroutines

subroutine, public lcao_init (this, namespace, space, gr, ions, st, st_start)
 
subroutine, public lcao_run (namespace, space, gr, ions, ext_partners, st, ks, hm, st_start, lmm_r)
 
subroutine, public lcao_end (this)
 
subroutine, public lcao_wf (this, st, gr, ions, hm, namespace, start)
 
logical function, public lcao_is_available (this)
 Returns true if LCAO can be done. More...
 
integer function, public lcao_num_orbitals (this)
 Returns the number of LCAO orbitas. More...
 
subroutine lcao_local_index (this, ig, jg, il, jl, prow, pcol)
 
subroutine 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_atom_density (this, st, mesh, ions, iatom, spin_channels, rho)
 
subroutine lcao_guess_density (this, namespace, st, gr, hm, ions, qtot, ispin, rho)
 builds a density which is the sum of the atomic densities More...
 
real(real64) function integrated_charge_density (gr, st, rho)
 Computes the integral of rho, summed over spin channels. More...
 
subroutine accumulate_rotated_density (mesh, rho, atom_rho, theta, phi)
 
subroutine, public lcao_init_orbitals (this, namespace, st, gr, ions, start)
 
subroutine 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 dlcao_wf (this, st, gr, ions, hm, namespace, start)
 
subroutine dinit_orbitals (this, namespace, st, gr, ions, start)
 
subroutine dget_ao (this, st, mesh, ions, iorb, ispin, ao, use_psi)
 
subroutine dlcao_alt_init_orbitals (this, namespace, st, gr, ions, start)
 
subroutine dlcao_alt_wf (this, st, gr, ions, hm, namespace, start)
 The alternative implementation. More...
 
subroutine 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 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 zlcao_wf (this, st, gr, ions, hm, namespace, start)
 
subroutine zinit_orbitals (this, namespace, st, gr, ions, start)
 
subroutine zget_ao (this, st, mesh, ions, iorb, ispin, ao, use_psi)
 
subroutine zlcao_alt_init_orbitals (this, namespace, st, gr, ions, start)
 
subroutine zlcao_alt_wf (this, st, gr, ions, hm, namespace, start)
 The alternative implementation. More...
 
subroutine 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...
 

Variables

integer, parameter initrho_paramagnetic = 1
 
integer, parameter initrho_ferromagnetic = 2
 
integer, parameter initrho_random = 3
 
integer, parameter initrho_userdef = 77
 

Function/Subroutine Documentation

◆ lcao_init()

subroutine, public lcao_oct_m::lcao_init ( type(lcao_t), intent(out)  this,
type(namespace_t), intent(in)  namespace,
type(electron_space_t), intent(in)  space,
type(grid_t), intent(in)  gr,
type(ions_t), intent(in)  ions,
type(states_elec_t), intent(in)  st,
integer, intent(in)  st_start 
)

Definition at line 242 of file lcao.F90.

◆ lcao_run()

subroutine, public lcao_oct_m::lcao_run ( type(namespace_t), intent(in)  namespace,
type(electron_space_t), intent(in)  space,
type(grid_t), intent(in)  gr,
type(ions_t), intent(in)  ions,
type(partner_list_t), intent(in)  ext_partners,
type(states_elec_t), intent(inout)  st,
type(v_ks_t), intent(inout)  ks,
type(hamiltonian_elec_t), intent(inout)  hm,
integer, intent(in), optional  st_start,
real(real64), intent(in), optional  lmm_r 
)
Parameters
[in]st_startuse for unoccupied-states run
[in]lmm_rused only if not present(st_start)

Definition at line 807 of file lcao.F90.

◆ lcao_end()

subroutine, public lcao_oct_m::lcao_end ( type(lcao_t), intent(inout)  this)

Definition at line 971 of file lcao.F90.

◆ lcao_wf()

subroutine, public lcao_oct_m::lcao_wf ( type(lcao_t), intent(inout)  this,
type(states_elec_t), intent(inout)  st,
type(grid_t), intent(in)  gr,
type(ions_t), intent(in)  ions,
type(hamiltonian_elec_t), intent(in)  hm,
type(namespace_t), intent(in)  namespace,
integer, intent(in), optional  start 
)

Definition at line 1001 of file lcao.F90.

◆ lcao_is_available()

logical function, public lcao_oct_m::lcao_is_available ( type(lcao_t), intent(in)  this)

Returns true if LCAO can be done.

Definition at line 1040 of file lcao.F90.

◆ lcao_num_orbitals()

integer function, public lcao_oct_m::lcao_num_orbitals ( type(lcao_t), intent(in)  this)

Returns the number of LCAO orbitas.

Definition at line 1054 of file lcao.F90.

◆ lcao_local_index()

subroutine lcao_oct_m::lcao_local_index ( type(lcao_t), intent(in)  this,
integer, intent(in)  ig,
integer, intent(in)  jg,
integer, intent(out)  il,
integer, intent(out)  jl,
integer, intent(out)  prow,
integer, intent(out)  pcol 
)
private

Definition at line 1065 of file lcao.F90.

◆ lcao_alt_end_orbital()

subroutine lcao_oct_m::lcao_alt_end_orbital ( type(lcao_t), intent(inout)  this,
integer, intent(in)  iatom 
)
private

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.

Definition at line 1092 of file lcao.F90.

◆ lcao_atom_density()

subroutine lcao_oct_m::lcao_atom_density ( type(lcao_t), intent(inout)  this,
type(states_elec_t), intent(in)  st,
class(mesh_t), intent(in)  mesh,
type(ions_t), intent(in), target  ions,
integer, intent(in)  iatom,
integer, intent(in)  spin_channels,
real(real64), dimension(:, :), intent(inout)  rho 
)
private
Parameters
[in,out]rho(grnp, spin_channels)

Definition at line 1109 of file lcao.F90.

◆ lcao_guess_density()

subroutine lcao_oct_m::lcao_guess_density ( type(lcao_t), intent(inout)  this,
type(namespace_t), intent(in)  namespace,
type(states_elec_t), intent(in)  st,
type(grid_t), intent(in)  gr,
type(hamiltonian_elec_t), intent(in)  hm,
type(ions_t), intent(in)  ions,
real(real64), intent(in)  qtot,
integer, intent(in)  ispin,
real(real64), dimension(:, :), intent(out), contiguous  rho 
)
private

builds a density which is the sum of the atomic densities

Parameters
[in]qtotthe total charge of the system

Definition at line 1225 of file lcao.F90.

◆ integrated_charge_density()

real(real64) function lcao_oct_m::integrated_charge_density ( type(grid_t), intent(in)  gr,
type(states_elec_t), intent(in)  st,
real(real64), dimension(:,:), intent(in)  rho 
)
private

Computes the integral of rho, summed over spin channels.

Definition at line 1504 of file lcao.F90.

◆ accumulate_rotated_density()

subroutine lcao_oct_m::accumulate_rotated_density ( class(mesh_t), intent(in)  mesh,
real(real64), dimension(:,:), intent(inout)  rho,
real(real64), dimension(:,:), intent(in)  atom_rho,
real(real64), intent(in)  theta,
real(real64), intent(in)  phi 
)
private

Definition at line 1520 of file lcao.F90.

◆ lcao_init_orbitals()

subroutine, public lcao_oct_m::lcao_init_orbitals ( type(lcao_t), intent(inout)  this,
type(namespace_t), intent(in)  namespace,
type(states_elec_t), intent(inout)  st,
type(grid_t), intent(in)  gr,
type(ions_t), intent(in)  ions,
integer, intent(in), optional  start 
)

Definition at line 1543 of file lcao.F90.

◆ dlcao_atomic_orbital()

subroutine lcao_oct_m::dlcao_atomic_orbital ( type(lcao_t), intent(inout)  this,
integer, intent(in)  iorb,
class(mesh_t), intent(in)  mesh,
type(states_elec_t), intent(in)  st,
type(ions_t), intent(in), target  ions,
real(real64), dimension(:, :), intent(inout)  psi,
integer, intent(in)  spin_channel 
)
private

This routine fills state psi with an atomic orbital – provided by the pseudopotential structure in geo.

Definition at line 1646 of file lcao.F90.

◆ dlcao_wf()

subroutine lcao_oct_m::dlcao_wf ( type(lcao_t), intent(inout)  this,
type(states_elec_t), intent(inout)  st,
type(grid_t), intent(in)  gr,
type(ions_t), intent(in)  ions,
type(hamiltonian_elec_t), intent(in)  hm,
type(namespace_t), intent(in)  namespace,
integer, intent(in), optional  start 
)
private

Definition at line 1713 of file lcao.F90.

◆ dinit_orbitals()

subroutine lcao_oct_m::dinit_orbitals ( type(lcao_t), intent(inout)  this,
type(namespace_t), intent(in)  namespace,
type(states_elec_t), intent(inout)  st,
type(grid_t), intent(in)  gr,
type(ions_t), intent(in)  ions,
integer, intent(in), optional  start 
)
private

Definition at line 1973 of file lcao.F90.

◆ dget_ao()

subroutine lcao_oct_m::dget_ao ( type(lcao_t), intent(inout)  this,
type(states_elec_t), intent(in)  st,
class(mesh_t), intent(in)  mesh,
type(ions_t), intent(in)  ions,
integer, intent(in)  iorb,
integer, intent(in)  ispin,
real(real64), dimension(:, :), intent(out), contiguous  ao,
logical, intent(in)  use_psi 
)
private

Definition at line 2082 of file lcao.F90.

◆ dlcao_alt_init_orbitals()

subroutine lcao_oct_m::dlcao_alt_init_orbitals ( type(lcao_t), intent(inout)  this,
type(namespace_t), intent(in)  namespace,
type(states_elec_t), intent(inout)  st,
type(grid_t), intent(in)  gr,
type(ions_t), intent(in)  ions,
integer, intent(in), optional  start 
)
private

Definition at line 2114 of file lcao.F90.

◆ dlcao_alt_wf()

subroutine lcao_oct_m::dlcao_alt_wf ( type(lcao_t), intent(inout)  this,
type(states_elec_t), intent(inout)  st,
type(grid_t), intent(in)  gr,
type(ions_t), intent(in)  ions,
type(hamiltonian_elec_t), intent(in)  hm,
type(namespace_t), intent(in)  namespace,
integer, intent(in)  start 
)
private

The alternative implementation.

Definition at line 2167 of file lcao.F90.

◆ dlcao_alt_get_orbital()

subroutine lcao_oct_m::dlcao_alt_get_orbital ( type(lcao_t), intent(inout)  this,
type(submesh_t), intent(in)  sphere,
type(ions_t), intent(in)  ions,
integer, intent(in)  ispin,
integer, intent(in)  iatom,
integer, intent(in)  norbs 
)
private

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.

Definition at line 2805 of file lcao.F90.

◆ zlcao_atomic_orbital()

subroutine lcao_oct_m::zlcao_atomic_orbital ( type(lcao_t), intent(inout)  this,
integer, intent(in)  iorb,
class(mesh_t), intent(in)  mesh,
type(states_elec_t), intent(in)  st,
type(ions_t), intent(in), target  ions,
complex(real64), dimension(:, :), intent(inout)  psi,
integer, intent(in)  spin_channel 
)
private

This routine fills state psi with an atomic orbital – provided by the pseudopotential structure in geo.

Definition at line 2925 of file lcao.F90.

◆ zlcao_wf()

subroutine lcao_oct_m::zlcao_wf ( type(lcao_t), intent(inout)  this,
type(states_elec_t), intent(inout)  st,
type(grid_t), intent(in)  gr,
type(ions_t), intent(in)  ions,
type(hamiltonian_elec_t), intent(in)  hm,
type(namespace_t), intent(in)  namespace,
integer, intent(in), optional  start 
)
private

Definition at line 3001 of file lcao.F90.

◆ zinit_orbitals()

subroutine lcao_oct_m::zinit_orbitals ( type(lcao_t), intent(inout)  this,
type(namespace_t), intent(in)  namespace,
type(states_elec_t), intent(inout)  st,
type(grid_t), intent(in)  gr,
type(ions_t), intent(in)  ions,
integer, intent(in), optional  start 
)
private

Definition at line 3269 of file lcao.F90.

◆ zget_ao()

subroutine lcao_oct_m::zget_ao ( type(lcao_t), intent(inout)  this,
type(states_elec_t), intent(in)  st,
class(mesh_t), intent(in)  mesh,
type(ions_t), intent(in)  ions,
integer, intent(in)  iorb,
integer, intent(in)  ispin,
complex(real64), dimension(:, :), intent(out), contiguous  ao,
logical, intent(in)  use_psi 
)
private

Definition at line 3378 of file lcao.F90.

◆ zlcao_alt_init_orbitals()

subroutine lcao_oct_m::zlcao_alt_init_orbitals ( type(lcao_t), intent(inout)  this,
type(namespace_t), intent(in)  namespace,
type(states_elec_t), intent(inout)  st,
type(grid_t), intent(in)  gr,
type(ions_t), intent(in)  ions,
integer, intent(in), optional  start 
)
private

Definition at line 3410 of file lcao.F90.

◆ zlcao_alt_wf()

subroutine lcao_oct_m::zlcao_alt_wf ( type(lcao_t), intent(inout)  this,
type(states_elec_t), intent(inout)  st,
type(grid_t), intent(in)  gr,
type(ions_t), intent(in)  ions,
type(hamiltonian_elec_t), intent(in)  hm,
type(namespace_t), intent(in)  namespace,
integer, intent(in)  start 
)
private

The alternative implementation.

Definition at line 3463 of file lcao.F90.

◆ zlcao_alt_get_orbital()

subroutine lcao_oct_m::zlcao_alt_get_orbital ( type(lcao_t), intent(inout)  this,
type(submesh_t), intent(in)  sphere,
type(ions_t), intent(in)  ions,
integer, intent(in)  ispin,
integer, intent(in)  iatom,
integer, intent(in)  norbs 
)
private

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.

Definition at line 4115 of file lcao.F90.

Variable Documentation

◆ initrho_paramagnetic

integer, parameter lcao_oct_m::initrho_paramagnetic = 1
private

Definition at line 233 of file lcao.F90.

◆ initrho_ferromagnetic

integer, parameter lcao_oct_m::initrho_ferromagnetic = 2
private

Definition at line 233 of file lcao.F90.

◆ initrho_random

integer, parameter lcao_oct_m::initrho_random = 3
private

Definition at line 233 of file lcao.F90.

◆ initrho_userdef

integer, parameter lcao_oct_m::initrho_userdef = 77
private

Definition at line 233 of file lcao.F90.