phonons_lr_oct_m Module Reference

Functions/Subroutines
subroutine, public	phonons_lr_run (system, from_scratch)
subroutine	phonons_lr_run_legacy (sys, fromscratch)
subroutine	born_from_infrared (vib, born)
character(len=100) function, public	phn_rho_tag (iatom, dir)
character(len=100) function, public	phn_wfs_tag (iatom, dir)
character(len=100) function, public	phn_nm_wfs_tag (inm)
subroutine, public	axsf_mode_output (this, ions, mesh, namespace)
	output eigenvectors as animated XSF file, one per frame, displacements as forces More...
subroutine	phonons_load (restart, vib, start_mode)
	Load restart information for a linear-response phonon calculation. More...
subroutine	zphonons_lr_infrared (mesh, ions, st, lr, kdotp_lr, imat, iatom, idir, infrared)
subroutine	zphonons_lr_wavefunctions (lr, namespace, space, st, mesh, kpoints, vib, restart_load, restart_dump)
	calculate the wavefunction associated with each normal mode More...
subroutine	dphonons_lr_infrared (mesh, ions, st, lr, kdotp_lr, imat, iatom, idir, infrared)
subroutine	dphonons_lr_wavefunctions (lr, namespace, space, st, mesh, kpoints, vib, restart_load, restart_dump)
	calculate the wavefunction associated with each normal mode More...

Function/Subroutine Documentation

phonons_lr_run()

subroutine, public phonons_lr_oct_m::phonons_lr_run	(	class(*), intent(inout)	system,
		logical, intent(in)	from_scratch
	)

Definition at line 169 of file phonons_lr.F90.

phonons_lr_run_legacy()

subroutine phonons_lr_oct_m::phonons_lr_run_legacy ( type(electrons_t), intent(inout), target  sys, logical, intent(in)  fromscratch  )

private

Definition at line 187 of file phonons_lr.F90.

born_from_infrared()

subroutine phonons_lr_oct_m::born_from_infrared ( type(vibrations_t), intent(in)  vib, type(born_charges_t), intent(inout)  born  )

private

Definition at line 595 of file phonons_lr.F90.

phn_rho_tag()

character(len=100) function, public phonons_lr_oct_m::phn_rho_tag	(	integer, intent(in)	iatom,
		integer, intent(in)	dir
	)

Definition at line 614 of file phonons_lr.F90.

phn_wfs_tag()

character(len=100) function, public phonons_lr_oct_m::phn_wfs_tag	(	integer, intent(in)	iatom,
		integer, intent(in)	dir
	)

Definition at line 627 of file phonons_lr.F90.

phn_nm_wfs_tag()

character(len=100) function, public phonons_lr_oct_m::phn_nm_wfs_tag

(

integer, intent(in)

inm

)

Definition at line 640 of file phonons_lr.F90.

axsf_mode_output()

subroutine, public phonons_lr_oct_m::axsf_mode_output	(	type(vibrations_t), intent(in)	this,
		type(ions_t), intent(in)	ions,
		class(mesh_t), intent(in)	mesh,
		type(namespace_t), intent(in)	namespace
	)

output eigenvectors as animated XSF file, one per frame, displacements as forces

Definition at line 654 of file phonons_lr.F90.

phonons_load()

subroutine phonons_lr_oct_m::phonons_load ( type(restart_t), intent(in)  restart, type(vibrations_t), intent(inout)  vib, integer, intent(out)  start_mode  )

private

Load restart information for a linear-response phonon calculation.

Definition at line 690 of file phonons_lr.F90.

zphonons_lr_infrared()

subroutine phonons_lr_oct_m::zphonons_lr_infrared ( class(mesh_t), intent(in)  mesh, type(ions_t), intent(in)  ions, type(states_elec_t), intent(in)  st, type(lr_t), intent(in)  lr, type(lr_t), dimension(:), intent(in)  kdotp_lr, integer, intent(in)  imat, integer, intent(in)  iatom, integer, intent(in)  idir, real(real64), dimension(:,:), intent(inout)  infrared  )

private

Parameters

[in]	kdotp_lr	(ndim)
[in,out]	infrared	(nmat, nmat)

Definition at line 787 of file phonons_lr.F90.

zphonons_lr_wavefunctions()

subroutine phonons_lr_oct_m::zphonons_lr_wavefunctions ( type(lr_t), intent(inout)  lr, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(states_elec_t), intent(inout)  st, class(mesh_t), intent(in)  mesh, type(kpoints_t), intent(in)  kpoints, type(vibrations_t), intent(in)  vib, type(restart_t), intent(inout)  restart_load, type(restart_t), intent(inout)  restart_dump  )

private

calculate the wavefunction associated with each normal mode

Parameters

[in,out]

st

not changed, just because of restart_read intent

Definition at line 827 of file phonons_lr.F90.

dphonons_lr_infrared()

subroutine phonons_lr_oct_m::dphonons_lr_infrared ( class(mesh_t), intent(in)  mesh, type(ions_t), intent(in)  ions, type(states_elec_t), intent(in)  st, type(lr_t), intent(in)  lr, type(lr_t), dimension(:), intent(in)  kdotp_lr, integer, intent(in)  imat, integer, intent(in)  iatom, integer, intent(in)  idir, real(real64), dimension(:,:), intent(inout)  infrared  )

private

Parameters

[in]	kdotp_lr	(ndim)
[in,out]	infrared	(nmat, nmat)

Definition at line 966 of file phonons_lr.F90.

dphonons_lr_wavefunctions()

subroutine phonons_lr_oct_m::dphonons_lr_wavefunctions ( type(lr_t), intent(inout)  lr, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(states_elec_t), intent(inout)  st, class(mesh_t), intent(in)  mesh, type(kpoints_t), intent(in)  kpoints, type(vibrations_t), intent(in)  vib, type(restart_t), intent(inout)  restart_load, type(restart_t), intent(inout)  restart_dump  )

private

calculate the wavefunction associated with each normal mode

Parameters

[in,out]

st

not changed, just because of restart_read intent

Definition at line 1006 of file phonons_lr.F90.