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, 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 198 of file orbitalset.F90.

orbitalset_end()

subroutine, public orbitalset_oct_m::orbitalset_end

(

type(orbitalset_t), intent(inout)

this

)

Definition at line 224 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 258 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 274 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 370 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 492 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 566 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 603 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 710 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 964 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 1197 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 1303 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 1340 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 1448 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 1798 of file orbitalset.F90.