phonons_lr.F90 File Reference

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Modules
module	phonons_lr_oct_m

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

build_ionic_dyn_matrix()

subroutine phonons_lr_run_legacy::build_ionic_dyn_matrix

private

Computes the ionic contribution to the dynamical matrix.

This formulation is only valid for finite systems. For periodic systems, an Ewald sum is required as in Baroni et al. RMP 2001, Appendix B.

Definition at line 516 of file phonons_lr.F90.

calc_infrared()

subroutine phonons_lr_run_legacy::calc_infrared

private

calculate infrared intensities

Definition at line 558 of file phonons_lr.F90.