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	get_angles_from_magnetization (mag, lmag, theta, phi)
	Given a magnetization vector, and its norm, this returns the corresponding inclination and azimuthal angles. More...
subroutine	rotate_random_states_to_local_frame (st, gr, rel_type, ist_start, gmd_opt)
	Rotate the spinors with band index >= ist_start to the local frame of the magnetization. More...
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 245 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_start	use for unoccupied-states run
[in]	lmm_r	used only if not present(st_start)

Definition at line 763 of file lcao.F90.

lcao_end()

subroutine, public lcao_oct_m::lcao_end

(

type(lcao_t), intent(inout)

this

)

Definition at line 933 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 963 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 1002 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 1016 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 1027 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 1054 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 1071 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]

qtot

the total charge of the system

Definition at line 1187 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 1448 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 1464 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 1490 of file lcao.F90.

get_angles_from_magnetization()

subroutine lcao_oct_m::get_angles_from_magnetization ( real(real64), dimension(:), intent(in)  mag, real(real64), intent(in)  lmag, real(real64), intent(out)  theta, real(real64), intent(out)  phi  )

private

Given a magnetization vector, and its norm, this returns the corresponding inclination and azimuthal angles.

Definition at line 1521 of file lcao.F90.

rotate_random_states_to_local_frame()

subroutine lcao_oct_m::rotate_random_states_to_local_frame ( type(states_elec_t), intent(inout)  st, type(grid_t), intent(in)  gr, integer, intent(in)  rel_type, integer, intent(in)  ist_start, integer, intent(in)  gmd_opt  )

private

Rotate the spinors with band index >= ist_start to the local frame of the magnetization.

We first determine the direction given by the local density and then generate the spinor with components ( cos(theta/2); sin(theta/2) e^(-i\phi)) corresponding to the magnetization vector m=(sin(\theta)cos(\phi), sin(\theta)sin(\phi), cos(\theta)) i.e. the eigenvector of m.\sigma with a +1 eigenvalue

Definition at line 1561 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 1743 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 1810 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 2070 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 2179 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 2211 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 2264 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 2726 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 2846 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 2922 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 3190 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 3299 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 3331 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 3384 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 3856 of file lcao.F90.

Variable Documentation

initrho_paramagnetic

integer, parameter lcao_oct_m::initrho_paramagnetic = 1

private

Definition at line 236 of file lcao.F90.

initrho_ferromagnetic

integer, parameter lcao_oct_m::initrho_ferromagnetic = 2

private

Definition at line 236 of file lcao.F90.

initrho_random

integer, parameter lcao_oct_m::initrho_random = 3

private

Definition at line 236 of file lcao.F90.

initrho_userdef

integer, parameter lcao_oct_m::initrho_userdef = 77

private

Definition at line 236 of file lcao.F90.