orbitalset_oct_m Module Reference

Data Types
type	orbitalset_t

Functions/Subroutines
subroutine, public	orbitalset_init (this)
subroutine, public	orbitalset_end (this)
subroutine, public	orbitalset_set_jln (this, jj, ll, nn)
subroutine, public	orbitalset_update_phase (os, dim, kpt, kpoints, spin_polarized, vec_pot, vec_pot_var, kpt_max)
	Build the phase correction to the global phase in case the orbital crosses the border of the simulaton box. More...
subroutine, public	orbitalset_update_phase_shift (os, dim, kpt, kpoints, spin_polarized, vec_pot, vec_pot_var, kpt_max)
	Build the phase shift for the intersite interaction. More...
subroutine	orbitalset_set_species_index (os, ions)
	Set the species index for a given orbital set. More...
subroutine, public	dorbitalset_get_coefficients (os, ndim, psi, ik, has_phase, dot, reduce)
subroutine, public	dorbitalset_get_coeff_batch (os, ndim, psib, dot)
subroutine, public	dorbitalset_get_coeff_batch_accel (os, ndim, psib, dot)
subroutine, public	dorbitalset_add_to_batch (os, ndim, psib, weight)
subroutine, public	dorbitalset_get_position_matrix_elem (os, ndim, psib, idir, dot)
subroutine, public	zorbitalset_get_coefficients (os, ndim, psi, ik, has_phase, dot, reduce)
subroutine, public	zorbitalset_get_coeff_batch (os, ndim, psib, dot)
subroutine, public	zorbitalset_get_coeff_batch_accel (os, ndim, psib, dot)
subroutine, public	zorbitalset_add_to_batch (os, ndim, psib, weight)
subroutine, public	zorbitalset_get_position_matrix_elem (os, ndim, psib, idir, dot)

Function/Subroutine Documentation

orbitalset_init()

subroutine, public orbitalset_oct_m::orbitalset_init

(

type(orbitalset_t), intent(inout)

this

)

Definition at line 202 of file orbitalset.F90.

orbitalset_end()

subroutine, public orbitalset_oct_m::orbitalset_end

(

type(orbitalset_t), intent(inout)

this

)

Definition at line 228 of file orbitalset.F90.

orbitalset_set_jln()

subroutine, public orbitalset_oct_m::orbitalset_set_jln	(	type(orbitalset_t), intent(inout)	this,
		real(real64), intent(in)	jj,
		integer, intent(in)	ll,
		integer, intent(in)	nn
	)

Definition at line 262 of file orbitalset.F90.

orbitalset_update_phase()

subroutine, public orbitalset_oct_m::orbitalset_update_phase	(	type(orbitalset_t), intent(inout)	os,
		integer, intent(in)	dim,
		type(distributed_t), intent(in)	kpt,
		type(kpoints_t), intent(in)	kpoints,
		logical, intent(in)	spin_polarized,
		real(real64), dimension(:), intent(in), optional, allocatable	vec_pot,
		real(real64), dimension(:, :), intent(in), optional, allocatable	vec_pot_var,
		integer, intent(in), optional	kpt_max
	)

Build the phase correction to the global phase in case the orbital crosses the border of the simulaton box.

Parameters

[in]	vec_pot	(sbdim)
[in]	vec_pot_var	(1:sbdim, 1:ns)

Definition at line 278 of file orbitalset.F90.

orbitalset_update_phase_shift()

subroutine, public orbitalset_oct_m::orbitalset_update_phase_shift	(	type(orbitalset_t), intent(inout)	os,
		integer, intent(in)	dim,
		type(distributed_t), intent(in)	kpt,
		type(kpoints_t), intent(in)	kpoints,
		logical, intent(in)	spin_polarized,
		real(real64), dimension(:), intent(in), optional, allocatable	vec_pot,
		real(real64), dimension(:, :), intent(in), optional, allocatable	vec_pot_var,
		integer, intent(in), optional	kpt_max
	)

Build the phase shift for the intersite interaction.

Parameters

[in]	vec_pot	(sbdim)
[in]	vec_pot_var	(1:sbdim, 1:ns)

Definition at line 374 of file orbitalset.F90.

orbitalset_set_species_index()

subroutine orbitalset_oct_m::orbitalset_set_species_index ( class(orbitalset_t), intent(inout)  os, type(ions_t), intent(in)  ions  )

private

Set the species index for a given orbital set.

In order to have the ACBN0 working for antiferromagnets like NiO with symmetries, we need to combine the screening for all atoms of the same atomic number. This allows to have Ni1 and Ni2 in the input file and to use symmetries.

Definition at line 435 of file orbitalset.F90.

dorbitalset_get_coefficients()

subroutine, public orbitalset_oct_m::dorbitalset_get_coefficients	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		real(real64), dimension(:,:), intent(in)	psi,
		integer, intent(in)	ik,
		logical, intent(in)	has_phase,
		real(real64), dimension(:,:), intent(inout), contiguous	dot,
		logical, intent(in), optional	reduce
	)

Definition at line 520 of file orbitalset.F90.

dorbitalset_get_coeff_batch()

subroutine, public orbitalset_oct_m::dorbitalset_get_coeff_batch	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(in)	psib,
		real(real64), dimension(:,:,:), intent(inout), contiguous	dot
	)

Parameters

[in,out]

dot

idim, iorb, ist

Definition at line 594 of file orbitalset.F90.

dorbitalset_get_coeff_batch_accel()

subroutine, public orbitalset_oct_m::dorbitalset_get_coeff_batch_accel	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(in)	psib,
		real(real64), dimension(:,:,:), intent(inout), contiguous	dot
	)

Parameters

[in,out]

dot

idim, iorb, ist

Definition at line 631 of file orbitalset.F90.

dorbitalset_add_to_batch()

subroutine, public orbitalset_oct_m::dorbitalset_add_to_batch	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(inout)	psib,
		real(real64), dimension(:,:), intent(in), contiguous	weight
	)

Definition at line 738 of file orbitalset.F90.

dorbitalset_get_position_matrix_elem()

subroutine, public orbitalset_oct_m::dorbitalset_get_position_matrix_elem	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(in)	psib,
		integer, intent(in)	idir,
		real(real64), dimension(:,:,:), intent(inout)	dot
	)

Definition at line 992 of file orbitalset.F90.

zorbitalset_get_coefficients()

subroutine, public orbitalset_oct_m::zorbitalset_get_coefficients	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		complex(real64), dimension(:,:), intent(in)	psi,
		integer, intent(in)	ik,
		logical, intent(in)	has_phase,
		complex(real64), dimension(:,:), intent(inout), contiguous	dot,
		logical, intent(in), optional	reduce
	)

Definition at line 1225 of file orbitalset.F90.

zorbitalset_get_coeff_batch()

subroutine, public orbitalset_oct_m::zorbitalset_get_coeff_batch	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(in)	psib,
		complex(real64), dimension(:,:,:), intent(inout), contiguous	dot
	)

Parameters

[in,out]

dot

idim, iorb, ist

Definition at line 1331 of file orbitalset.F90.

zorbitalset_get_coeff_batch_accel()

subroutine, public orbitalset_oct_m::zorbitalset_get_coeff_batch_accel	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(in)	psib,
		complex(real64), dimension(:,:,:), intent(inout), contiguous	dot
	)

Parameters

[in,out]

dot

idim, iorb, ist

Definition at line 1368 of file orbitalset.F90.

zorbitalset_add_to_batch()

subroutine, public orbitalset_oct_m::zorbitalset_add_to_batch	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(inout)	psib,
		complex(real64), dimension(:,:), intent(in), contiguous	weight
	)

Definition at line 1476 of file orbitalset.F90.

zorbitalset_get_position_matrix_elem()

subroutine, public orbitalset_oct_m::zorbitalset_get_position_matrix_elem	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(in)	psib,
		integer, intent(in)	idir,
		complex(real64), dimension(:,:,:), intent(inout)	dot
	)

Definition at line 1826 of file orbitalset.F90.