Octopus
Data Types | Functions/Subroutines | Variables
pes_flux_oct_m Module Reference

Data Types

type  pes_flux_t
 

Functions/Subroutines

subroutine, public pes_flux_init (this, namespace, space, mesh, st, ext_partners, kpoints, abb, save_iter, max_iter)
 
subroutine, public pes_flux_end (this)
 
subroutine, public pes_flux_reciprocal_mesh_gen (this, namespace, space, st, kpoints, comm, post)
 
subroutine, public pes_flux_calc (this, space, mesh, st, der, ext_partners, kpoints, iter, dt, stopping)
 
subroutine pes_flux_integrate_cub_tabulate (this, space, mesh, st, kpoints)
 
pure integer function get_ikp (this, ikpu, ikpv, ikpz, n_dir)
 
subroutine pes_flux_distribute_facepnts_cub (this, mesh)
 
subroutine pes_flux_integrate_cub (this, space, mesh, st, kpoints, dt)
 
subroutine pes_flux_integrate_sph (this, mesh, st, dt)
 
subroutine pes_flux_getcube (this, mesh, abb, border, offset, fc_ptdens)
 
subroutine pes_flux_getsphere (this, mesh, nstepsthetar, nstepsphir)
 
subroutine pes_flux_distribute (istart_global, iend_global, istart, iend, comm)
 
subroutine, public pes_flux_pmesh (this, namespace, dim, kpoints, ll, pmesh, idxZero, krng, nspin, Lp, Ekin)
 
subroutine, public pes_flux_map_from_states (this, restart, st, ll, pesP, krng, Lp, istin)
 
subroutine flip_sign_lkpt_idx (dim, nk, idx, do_nothing)
 
integer pure function flatten_indices (i1, i2, i3, ll)
 
subroutine pes_flux_pmesh_pln (this, namespace, dim, kpoints, ll, pmesh, idxZero, krng, nspin, Lp, Ekin)
 
subroutine pes_flux_map_from_states_elec_pln (this, restart, st, ll, pesP, krng, Lp, istin)
 
subroutine pes_flux_map_from_state_1 (restart, idx, np, psiG)
 
subroutine pes_flux_pmesh_cub (this, dim, pmesh, idxZero, krng, Lp, Ekin)
 
subroutine pes_flux_pmesh_sph (this, dim, pmesh, idxZero, krng, Lp)
 
subroutine pes_flux_map_from_states_elec_sph (this, restart, st, pesP, krng, Lp, istin)
 
subroutine pes_flux_map_from_state_2 (restart, idx, np, psiG)
 
subroutine, public pes_flux_out_energy (this, pesK, file, namespace, ll, Ekin, dim)
 
subroutine pes_flux_out_energy_pln (arpes, file, namespace, ll, Ekin, dim)
 
subroutine, public pes_flux_out_vmap (this, pesK, file, namespace, ll, pmesh, dim)
 
subroutine pes_flux_out_vmap_cub (pesK, file, namespace, ll, pmesh, dim)
 
subroutine, public pes_flux_output (this, box, st, namespace)
 
subroutine pes_flux_out_cartesian_ascii (this, st, namespace, dim)
 
subroutine pes_flux_out_polar_ascii (this, st, namespace, dim, efile, mfile)
 
subroutine, public pes_flux_dump (restart, this, mesh, st, ierr)
 
subroutine, public pes_flux_load (restart, this, st, ierr)
 

Variables

integer, parameter pes_cubic = 1
 
integer, parameter pes_spherical = 2
 
integer, parameter pes_plane = 3
 
integer, parameter pes_polar = 1
 
integer, parameter pes_cartesian = 2
 

Function/Subroutine Documentation

◆ pes_flux_init()

subroutine, public pes_flux_oct_m::pes_flux_init ( type(pes_flux_t), intent(inout)  this,
type(namespace_t), intent(in)  namespace,
class(space_t), intent(in)  space,
type(mesh_t), intent(in)  mesh,
type(states_elec_t), intent(in)  st,
type(partner_list_t), intent(in)  ext_partners,
type(kpoints_t), intent(in)  kpoints,
type(absorbing_boundaries_t), intent(in)  abb,
integer, intent(in)  save_iter,
integer, intent(in)  max_iter 
)

Definition at line 286 of file pes_flux.F90.

◆ pes_flux_end()

subroutine, public pes_flux_oct_m::pes_flux_end ( type(pes_flux_t), intent(inout)  this)

Definition at line 785 of file pes_flux.F90.

◆ pes_flux_reciprocal_mesh_gen()

subroutine, public pes_flux_oct_m::pes_flux_reciprocal_mesh_gen ( type(pes_flux_t), intent(inout)  this,
type(namespace_t), intent(in)  namespace,
class(space_t), intent(in)  space,
type(states_elec_t), intent(in)  st,
type(kpoints_t), intent(in)  kpoints,
type(mpi_comm), intent(in)  comm,
logical, intent(in), optional  post 
)
Parameters
[in]postonly fill the data needed for postprocessing

Definition at line 845 of file pes_flux.F90.

◆ pes_flux_calc()

subroutine, public pes_flux_oct_m::pes_flux_calc ( type(pes_flux_t), intent(inout)  this,
class(space_t), intent(in)  space,
type(mesh_t), intent(in)  mesh,
type(states_elec_t), intent(inout), target  st,
type(derivatives_t), intent(in)  der,
type(partner_list_t), intent(in)  ext_partners,
type(kpoints_t), intent(in)  kpoints,
integer, intent(in)  iter,
real(real64), intent(in)  dt,
logical, intent(in)  stopping 
)

Definition at line 1713 of file pes_flux.F90.

◆ pes_flux_integrate_cub_tabulate()

subroutine pes_flux_oct_m::pes_flux_integrate_cub_tabulate ( type(pes_flux_t), intent(inout)  this,
class(space_t), intent(in)  space,
type(mesh_t), intent(in)  mesh,
type(states_elec_t), intent(in)  st,
type(kpoints_t), intent(in)  kpoints 
)
private

Definition at line 1977 of file pes_flux.F90.

◆ get_ikp()

pure integer function pes_flux_oct_m::get_ikp ( type(pes_flux_t), intent(in)  this,
integer, intent(in)  ikpu,
integer, intent(in)  ikpv,
integer, intent(in)  ikpz,
integer, intent(in)  n_dir 
)
private

Definition at line 2128 of file pes_flux.F90.

◆ pes_flux_distribute_facepnts_cub()

subroutine pes_flux_oct_m::pes_flux_distribute_facepnts_cub ( type(pes_flux_t), intent(inout)  this,
type(mesh_t), intent(in)  mesh 
)
private

Definition at line 2152 of file pes_flux.F90.

◆ pes_flux_integrate_cub()

subroutine pes_flux_oct_m::pes_flux_integrate_cub ( type(pes_flux_t), intent(inout)  this,
class(space_t), intent(in)  space,
type(mesh_t), intent(in)  mesh,
type(states_elec_t), intent(inout)  st,
type(kpoints_t), intent(in)  kpoints,
real(real64), intent(in)  dt 
)
private

Definition at line 2209 of file pes_flux.F90.

◆ pes_flux_integrate_sph()

subroutine pes_flux_oct_m::pes_flux_integrate_sph ( type(pes_flux_t), intent(inout)  this,
type(mesh_t), intent(in)  mesh,
type(states_elec_t), intent(inout)  st,
real(real64), intent(in)  dt 
)
private

Definition at line 2439 of file pes_flux.F90.

◆ pes_flux_getcube()

subroutine pes_flux_oct_m::pes_flux_getcube ( type(pes_flux_t), intent(inout)  this,
type(mesh_t), intent(in)  mesh,
type(absorbing_boundaries_t), intent(in)  abb,
real(real64), dimension(:), intent(in)  border,
real(real64), dimension(:), intent(in)  offset,
real(real64), intent(in)  fc_ptdens 
)
private

Definition at line 2669 of file pes_flux.F90.

◆ pes_flux_getsphere()

subroutine pes_flux_oct_m::pes_flux_getsphere ( type(pes_flux_t), intent(inout)  this,
type(mesh_t), intent(in)  mesh,
integer, intent(inout)  nstepsthetar,
integer, intent(inout)  nstepsphir 
)
private

Definition at line 2970 of file pes_flux.F90.

◆ pes_flux_distribute()

subroutine pes_flux_oct_m::pes_flux_distribute ( integer, intent(in)  istart_global,
integer, intent(in)  iend_global,
integer, intent(inout)  istart,
integer, intent(inout)  iend,
type(mpi_comm), intent(in)  comm 
)
private

Definition at line 3031 of file pes_flux.F90.

◆ pes_flux_pmesh()

subroutine, public pes_flux_oct_m::pes_flux_pmesh ( type(pes_flux_t), intent(in)  this,
type(namespace_t), intent(in)  namespace,
integer, intent(in)  dim,
type(kpoints_t), intent(inout)  kpoints,
integer, dimension(:), intent(in)  ll,
real(real64), dimension(:,:,:,:), intent(out)  pmesh,
integer, dimension(:), intent(out)  idxZero,
integer, dimension(:), intent(in)  krng,
integer, intent(in)  nspin,
integer, dimension(:,:,:,:,:), intent(inout), allocatable  Lp,
real(real64), dimension(:,:,:), intent(out), optional  Ekin 
)
Parameters
[in]nspin1, or 2 if polarized

Definition at line 3075 of file pes_flux.F90.

◆ pes_flux_map_from_states()

subroutine, public pes_flux_oct_m::pes_flux_map_from_states ( type(pes_flux_t), intent(in)  this,
type(restart_t), intent(in)  restart,
type(states_elec_t), intent(in)  st,
integer, dimension(:), intent(in)  ll,
real(real64), dimension(:,:,:,:), intent(out), target  pesP,
integer, dimension(:), intent(in)  krng,
integer, dimension(:,:,:,:,:), intent(in), allocatable  Lp,
integer, intent(in), optional  istin 
)

Definition at line 3116 of file pes_flux.F90.

◆ flip_sign_lkpt_idx()

subroutine pes_flux_oct_m::flip_sign_lkpt_idx ( integer, intent(in)  dim,
integer, dimension(:), intent(in)  nk,
integer, dimension(:,:), intent(out)  idx,
logical, intent(in)  do_nothing 
)
private

Definition at line 3156 of file pes_flux.F90.

◆ flatten_indices()

integer pure function pes_flux_oct_m::flatten_indices ( integer, intent(in)  i1,
integer, intent(in)  i2,
integer, intent(in)  i3,
integer, dimension(:), intent(in)  ll 
)
private

Definition at line 3187 of file pes_flux.F90.

◆ pes_flux_pmesh_pln()

subroutine pes_flux_oct_m::pes_flux_pmesh_pln ( type(pes_flux_t), intent(in)  this,
type(namespace_t), intent(in)  namespace,
integer, intent(in)  dim,
type(kpoints_t), intent(inout)  kpoints,
integer, dimension(:), intent(in)  ll,
real(real64), dimension(:,:,:,:), intent(out)  pmesh,
integer, dimension(:), intent(out)  idxZero,
integer, dimension(:), intent(in)  krng,
integer, intent(in)  nspin,
integer, dimension(:,:,:,:,:), intent(out), allocatable  Lp,
real(real64), dimension(:,:,:), intent(out), optional  Ekin 
)
private
Parameters
[in]llll(1:dim): the dimensions of the gpoint-mesh
[out]pmeshpmesh(i1,i2,i3,1:dim): contains the positions of point
[out]idxzeroThe triplet identifying the zero of the coordinates
[in]krngThe range identifying the zero-weight path
[in]nspin1, or 2 if polarized
[out]lpAllocated inside this subroutine
[out]ekinThe total kinetic energy associated with the momentum p

Definition at line 3201 of file pes_flux.F90.

◆ pes_flux_map_from_states_elec_pln()

subroutine pes_flux_oct_m::pes_flux_map_from_states_elec_pln ( type(pes_flux_t), intent(in)  this,
type(restart_t), intent(in)  restart,
type(states_elec_t), intent(in)  st,
integer, dimension(:), intent(in)  ll,
real(real64), dimension(:,:,:,:), intent(out), target  pesP,
integer, dimension(:), intent(in)  krng,
integer, dimension(1:ll(1), 1:ll(2), 1:ll(3), krng(1):krng(2), 1:3), intent(in)  Lp,
integer, intent(in), optional  istin 
)
private

Definition at line 3361 of file pes_flux.F90.

◆ pes_flux_map_from_state_1()

subroutine pes_flux_oct_m::pes_flux_map_from_state_1 ( type(restart_t), intent(in)  restart,
integer, intent(in)  idx,
integer, intent(in)  np,
complex(real64), dimension(:), intent(out), target, contiguous  psiG 
)
private

Definition at line 3474 of file pes_flux.F90.

◆ pes_flux_pmesh_cub()

subroutine pes_flux_oct_m::pes_flux_pmesh_cub ( type(pes_flux_t), intent(in)  this,
integer, intent(in)  dim,
real(real64), dimension(:,:,:,:), intent(out)  pmesh,
integer, dimension(:), intent(out)  idxZero,
integer, dimension(:), intent(in)  krng,
integer, dimension(:,:,:,:,:), intent(out), allocatable  Lp,
real(real64), dimension(:,:,:), intent(out), optional  Ekin 
)
private
Parameters
[out]pmeshpmesh(i1,i2,i3,1:dim): contains the positions of point
[out]idxzeroThe triplet identifying the zero of the coordinates
[in]krngThe range identifying the zero-weight path
[out]lpAllocated inside this subroutine
[out]ekinThe total kinetic energy associated with the momentum p

Definition at line 3501 of file pes_flux.F90.

◆ pes_flux_pmesh_sph()

subroutine pes_flux_oct_m::pes_flux_pmesh_sph ( type(pes_flux_t), intent(in)  this,
integer, intent(in)  dim,
real(real64), dimension(:,:,:,:), intent(out)  pmesh,
integer, dimension(:), intent(out)  idxZero,
integer, dimension(:), intent(in)  krng,
integer, dimension(:,:,:,:,:), intent(out), allocatable  Lp 
)
private

Definition at line 3561 of file pes_flux.F90.

◆ pes_flux_map_from_states_elec_sph()

subroutine pes_flux_oct_m::pes_flux_map_from_states_elec_sph ( type(pes_flux_t), intent(in)  this,
type(restart_t), intent(in)  restart,
type(states_elec_t), intent(in)  st,
real(real64), dimension(:,:,:,:), intent(out), target  pesP,
integer, dimension(:), intent(in)  krng,
integer, dimension(1:this%nk, 1:this%nstepsomegak, 1, krng(1):krng(2), 1:3), intent(in)  Lp,
integer, intent(in), optional  istin 
)
private

Definition at line 3637 of file pes_flux.F90.

◆ pes_flux_map_from_state_2()

subroutine pes_flux_oct_m::pes_flux_map_from_state_2 ( type(restart_t), intent(in)  restart,
integer, intent(in)  idx,
integer, intent(in)  np,
complex(real64), dimension(:,:), intent(out), target  psiG 
)
private

Definition at line 3747 of file pes_flux.F90.

◆ pes_flux_out_energy()

subroutine, public pes_flux_oct_m::pes_flux_out_energy ( type(pes_flux_t), intent(in)  this,
real(real64), dimension(:,:,:), intent(in)  pesK,
character(len=*), intent(in)  file,
type(namespace_t), intent(in)  namespace,
integer, dimension(:), intent(in)  ll,
real(real64), dimension(:,:,:), intent(in)  Ekin,
integer, intent(in)  dim 
)

Definition at line 3773 of file pes_flux.F90.

◆ pes_flux_out_energy_pln()

subroutine pes_flux_oct_m::pes_flux_out_energy_pln ( real(real64), dimension(:,:,:), intent(in)  arpes,
character(len=*), intent(in)  file,
type(namespace_t), intent(in)  namespace,
integer, dimension(:), intent(in)  ll,
real(real64), dimension(:,:,:), intent(in)  Ekin,
integer, intent(in)  dim 
)
private

Definition at line 3810 of file pes_flux.F90.

◆ pes_flux_out_vmap()

subroutine, public pes_flux_oct_m::pes_flux_out_vmap ( type(pes_flux_t), intent(inout)  this,
real(real64), dimension(:,:,:), intent(in)  pesK,
character(len=*), intent(in)  file,
type(namespace_t), intent(in)  namespace,
integer, dimension(:), intent(in)  ll,
real(real64), dimension(:,:,:,:), intent(in)  pmesh,
integer, intent(in)  dim 
)

Definition at line 3863 of file pes_flux.F90.

◆ pes_flux_out_vmap_cub()

subroutine pes_flux_oct_m::pes_flux_out_vmap_cub ( real(real64), dimension(:,:,:), intent(in)  pesK,
character(len=*), intent(in)  file,
type(namespace_t), intent(in)  namespace,
integer, dimension(:), intent(in)  ll,
real(real64), dimension(:,:,:,:), intent(in)  pmesh,
integer, intent(in)  dim 
)
private

Definition at line 3896 of file pes_flux.F90.

◆ pes_flux_output()

subroutine, public pes_flux_oct_m::pes_flux_output ( type(pes_flux_t), intent(inout)  this,
class(box_t), intent(in)  box,
type(states_elec_t), intent(in)  st,
type(namespace_t), intent(in)  namespace 
)

Definition at line 3979 of file pes_flux.F90.

◆ pes_flux_out_cartesian_ascii()

subroutine pes_flux_oct_m::pes_flux_out_cartesian_ascii ( type(pes_flux_t), intent(inout)  this,
type(states_elec_t), intent(in)  st,
type(namespace_t), intent(in)  namespace,
integer, intent(in)  dim 
)
private

Definition at line 4013 of file pes_flux.F90.

◆ pes_flux_out_polar_ascii()

subroutine pes_flux_oct_m::pes_flux_out_polar_ascii ( type(pes_flux_t), intent(inout)  this,
type(states_elec_t), intent(in)  st,
type(namespace_t), intent(in)  namespace,
integer, intent(in)  dim,
character(len=*), intent(in), optional  efile,
character(len=*), intent(in), optional  mfile 
)
private

Definition at line 4081 of file pes_flux.F90.

◆ pes_flux_dump()

subroutine, public pes_flux_oct_m::pes_flux_dump ( type(restart_t), intent(in)  restart,
type(pes_flux_t), intent(in)  this,
type(mesh_t), intent(in)  mesh,
type(states_elec_t), intent(in)  st,
integer, intent(out)  ierr 
)

Definition at line 4509 of file pes_flux.F90.

◆ pes_flux_load()

subroutine, public pes_flux_oct_m::pes_flux_load ( type(restart_t), intent(in)  restart,
type(pes_flux_t), intent(inout)  this,
type(states_elec_t), intent(in)  st,
integer, intent(out)  ierr 
)

Definition at line 4602 of file pes_flux.F90.

Variable Documentation

◆ pes_cubic

integer, parameter pes_flux_oct_m::pes_cubic = 1
private

Definition at line 272 of file pes_flux.F90.

◆ pes_spherical

integer, parameter pes_flux_oct_m::pes_spherical = 2
private

Definition at line 272 of file pes_flux.F90.

◆ pes_plane

integer, parameter pes_flux_oct_m::pes_plane = 3
private

Definition at line 272 of file pes_flux.F90.

◆ pes_polar

integer, parameter pes_flux_oct_m::pes_polar = 1
private

Definition at line 277 of file pes_flux.F90.

◆ pes_cartesian

integer, parameter pes_flux_oct_m::pes_cartesian = 2
private

Definition at line 277 of file pes_flux.F90.