generate Subroutine

Description

Generate the self-energy at a single q-point finalize to ensure that it's reasonable.

subroutine generate(se, qpoint, ompoint, uc, fc, fct, fcf, qp, dr, opts, mw)

Arguments

Type IntentOptional AttributesName
class(lo_phonon_selfenergy), intent(out) :: se

self energy

class(lo_qpoint), intent(in) :: qpoint

qpoint of interest

type(lo_phonon_dispersions_qpoint), intent(in) :: ompoint

harmonic properties at this q-point

type(lo_crystalstructure), intent(in) :: uc

crystal structure

type(lo_forceconstant_secondorder), intent(inout) :: fc

second order force constant

type(lo_forceconstant_thirdorder), intent(in) :: fct

third order force constant

type(lo_forceconstant_fourthorder), intent(in) :: fcf

fourth order force constant

class(lo_qpoint_mesh), intent(in) :: qp

q-point mesh

type(lo_phonon_dispersions), intent(in) :: dr

harmonic properties on this mesh

type(lo_opts), intent(in) :: opts

all settings

type(lo_mpi_helper), intent(inout) :: mw

MPI communicator

Calls

proc~~generate~~CallsGraph proc~generate generate isotope_imaginary_selfenergy_tetrahedron isotope_imaginary_selfenergy_tetrahedron proc~generate->isotope_imaginary_selfenergy_tetrahedron lo_trapezoid_integration lo_trapezoid_integration proc~generate->lo_trapezoid_integration proc~kramer_kronig_transform_to_get_real_part kramer_kronig_transform_to_get_real_part proc~generate->proc~kramer_kronig_transform_to_get_real_part lo_get_small_group_of_qpoint lo_get_small_group_of_qpoint proc~generate->lo_get_small_group_of_qpoint proc~fourphonon_selfenergy fourphonon_selfenergy proc~generate->proc~fourphonon_selfenergy threephonon_imaginary_selfenergy_tetrahedron threephonon_imaginary_selfenergy_tetrahedron proc~generate->threephonon_imaginary_selfenergy_tetrahedron slightsmearing slightsmearing proc~generate->slightsmearing lo_linspace lo_linspace proc~generate->lo_linspace isotope_imaginary_selfenergy_gaussian isotope_imaginary_selfenergy_gaussian proc~generate->isotope_imaginary_selfenergy_gaussian tochar tochar proc~generate->tochar threephonon_imaginary_selfenergy_gaussian threephonon_imaginary_selfenergy_gaussian proc~generate->threephonon_imaginary_selfenergy_gaussian delta delta proc~generate->delta proc~kramer_kronig_transform_to_get_real_part->lo_trapezoid_integration lo_truentimes lo_truentimes proc~fourphonon_selfenergy->lo_truentimes lo_planck lo_planck proc~fourphonon_selfenergy->lo_planck lo_progressbar lo_progressbar proc~fourphonon_selfenergy->lo_progressbar mpi_allreduce mpi_allreduce proc~fourphonon_selfenergy->mpi_allreduce walltime walltime proc~fourphonon_selfenergy->walltime lo_progressbar_init lo_progressbar_init proc~fourphonon_selfenergy->lo_progressbar_init lo_allocate lo_allocate proc~fourphonon_selfenergy->lo_allocate
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