Procedures

ProcedureLocationProcedure TypeDescription
correlation_functionmagneticdisorderSubroutine

calculate the correlation function

dump_configurationsmagneticdisorderSubroutine

write(,) 'iter:',iter,'ss',tochar(flipatoms)

fourphonon_selfenergyphonondamping_fourthorder.f90Subroutine

The fourth order self-energy

generatephonondamping_generation.f90Subroutine

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

generatemagneticdisorderSubroutine

set up all the coordination shells and stuff

get_intensity_as_dosphonondamping_dos.f90Subroutine

calculate things as a density of states

get_thermally_broadened_intensity_along_pathphonondamping_thermalpath.f90Subroutine

calculate the intensity along a path

histfitdipoleSubroutine

write(,) 'bb',beta1,beta2

iso_gaussian_fft_oneqpphononevents_gaussian.f90Subroutine

Gaussian integration weights for isotope scattering, from one q-point

iso_tetrahedron_fft_oneqpphononevents_tetrahedron.f90Subroutine

Tetrahedron integration weights for isotope scattering, from one q-point

kramer_kronig_transform_to_get_real_partphonondamping_generation.f90Subroutine

transform the imaginary part to the real part

optimizemagneticdisorderSubroutine

generate optimized configuration

random_unit_vectormagneticdisorderFunction

get a sphericall random unit vector

return_supercellmatrixautocellSubroutine

return a good supercell matrix

spectralfunction_along_pathphonondamping_path.f90Subroutine

Calculate the spectral function along a path in the BZ

subtract_longrange_interactionsdipoleSubroutine

remove longrange interactions

test_forceconstant_constraintstest_forceconstant_symmetrySubroutine
threephonon_gaussian_fft_oneqpphononevents_gaussian.f90Subroutine

count three-phonons scattering events with gaussian smearing

threephonon_tetrahedron_fft_oneqpphononevents_tetrahedron.f90Subroutine

Tetrahedron integration weights for threephonon scattering, from one q-point

zerosummagneticdisorderSubroutine

make sure an AFM configuration has net magnetic moment of 0

call~~graph~~CallGraph proc~histfit histfit lo_trapezoid_integration lo_trapezoid_integration proc~histfit->lo_trapezoid_integration lo_linspace lo_linspace proc~histfit->lo_linspace y y proc~histfit->y par0 par0 proc~histfit->par0 open_file open_file proc~histfit->open_file lo_identitymatrix lo_identitymatrix proc~histfit->lo_identitymatrix lo_allocate lo_allocate proc~histfit->lo_allocate proc~subtract_longrange_interactions subtract_longrange_interactions proc~subtract_longrange_interactions->lo_allocate lo_truentimes lo_truentimes proc~subtract_longrange_interactions->lo_truentimes lo_frobnorm lo_frobnorm proc~subtract_longrange_interactions->lo_frobnorm lo_progressbar lo_progressbar proc~subtract_longrange_interactions->lo_progressbar lo_progressbar_init lo_progressbar_init proc~subtract_longrange_interactions->lo_progressbar_init walltime walltime proc~subtract_longrange_interactions->walltime proc~threephonon_tetrahedron_fft_oneqp threephonon_tetrahedron_fft_oneqp proc~threephonon_tetrahedron_fft_oneqp->lo_allocate fft_third_grid_index fft_third_grid_index proc~threephonon_tetrahedron_fft_oneqp->fft_third_grid_index lo_lv_tetrahedron_weights lo_lv_tetrahedron_weights proc~threephonon_tetrahedron_fft_oneqp->lo_lv_tetrahedron_weights lo_stop_gracefully lo_stop_gracefully proc~threephonon_tetrahedron_fft_oneqp->lo_stop_gracefully lo_deallocate lo_deallocate proc~threephonon_tetrahedron_fft_oneqp->lo_deallocate lo_sqnorm lo_sqnorm proc~threephonon_tetrahedron_fft_oneqp->lo_sqnorm lo_integration_weights_for_one_tetrahedron lo_integration_weights_for_one_tetrahedron proc~threephonon_tetrahedron_fft_oneqp->lo_integration_weights_for_one_tetrahedron proc~threephonon_gaussian_fft_oneqp threephonon_gaussian_fft_oneqp proc~threephonon_gaussian_fft_oneqp->lo_allocate proc~threephonon_gaussian_fft_oneqp->lo_progressbar proc~threephonon_gaussian_fft_oneqp->lo_progressbar_init proc~threephonon_gaussian_fft_oneqp->fft_third_grid_index proc~threephonon_gaussian_fft_oneqp->lo_deallocate lo_gauss lo_gauss proc~threephonon_gaussian_fft_oneqp->lo_gauss proc~iso_tetrahedron_fft_oneqp iso_tetrahedron_fft_oneqp proc~iso_tetrahedron_fft_oneqp->lo_allocate proc~iso_tetrahedron_fft_oneqp->lo_stop_gracefully proc~iso_tetrahedron_fft_oneqp->lo_deallocate proc~iso_tetrahedron_fft_oneqp->lo_sqnorm proc~iso_tetrahedron_fft_oneqp->lo_integration_weights_for_one_tetrahedron lo_stddev lo_stddev proc~iso_tetrahedron_fft_oneqp->lo_stddev proc~dump_configurations dump_configurations proc~dump_configurations->open_file tochar tochar proc~dump_configurations->tochar proc~get_thermally_broadened_intensity_along_path get_thermally_broadened_intensity_along_path proc~get_thermally_broadened_intensity_along_path->lo_linspace proc~get_thermally_broadened_intensity_along_path->lo_allocate proc~get_thermally_broadened_intensity_along_path->lo_progressbar proc~get_thermally_broadened_intensity_along_path->lo_progressbar_init proc~get_thermally_broadened_intensity_along_path->walltime proc~get_thermally_broadened_intensity_along_path->lo_deallocate proc~get_thermally_broadened_intensity_along_path->lo_sqnorm proc~get_thermally_broadened_intensity_along_path->lo_gauss dum dum proc~get_thermally_broadened_intensity_along_path->dum lo_seed_random_numbers lo_seed_random_numbers proc~get_thermally_broadened_intensity_along_path->lo_seed_random_numbers mpi_allreduce mpi_allreduce proc~get_thermally_broadened_intensity_along_path->mpi_allreduce lo_planck lo_planck proc~get_thermally_broadened_intensity_along_path->lo_planck harmonic_things_at_single_q harmonic_things_at_single_q proc~get_thermally_broadened_intensity_along_path->harmonic_things_at_single_q proc~return_supercellmatrix return_supercellmatrix lo_inscribed_sphere_in_box lo_inscribed_sphere_in_box proc~return_supercellmatrix->lo_inscribed_sphere_in_box lo_determ lo_determ proc~return_supercellmatrix->lo_determ proc~fourphonon_selfenergy fourphonon_selfenergy proc~fourphonon_selfenergy->lo_allocate proc~fourphonon_selfenergy->lo_truentimes proc~fourphonon_selfenergy->lo_progressbar proc~fourphonon_selfenergy->lo_progressbar_init proc~fourphonon_selfenergy->walltime proc~fourphonon_selfenergy->mpi_allreduce proc~fourphonon_selfenergy->lo_planck proc~iso_gaussian_fft_oneqp iso_gaussian_fft_oneqp proc~iso_gaussian_fft_oneqp->lo_allocate proc~iso_gaussian_fft_oneqp->lo_deallocate proc~iso_gaussian_fft_oneqp->lo_gauss proc~zerosum zerosum proc~generate~2 generate proc~generate~2->lo_allocate proc~generate~2->lo_sqnorm shelli shelli proc~generate~2->shelli shellmag shellmag proc~generate~2->shellmag proc~spectralfunction_along_path spectralfunction_along_path proc~spectralfunction_along_path->lo_trapezoid_integration proc~spectralfunction_along_path->y proc~spectralfunction_along_path->lo_allocate proc~spectralfunction_along_path->lo_progressbar proc~spectralfunction_along_path->lo_progressbar_init proc~spectralfunction_along_path->walltime proc~spectralfunction_along_path->lo_gauss proc~spectralfunction_along_path->tochar proc~spectralfunction_along_path->dum dumim dumim proc~spectralfunction_along_path->dumim lsinty lsinty proc~spectralfunction_along_path->lsinty kernel kernel proc~spectralfunction_along_path->kernel getintensity getintensity proc~spectralfunction_along_path->getintensity dumre dumre proc~spectralfunction_along_path->dumre lo_looptimer lo_looptimer proc~spectralfunction_along_path->lo_looptimer x x proc~spectralfunction_along_path->x lsintx lsintx proc~spectralfunction_along_path->lsintx lo_lorentz lo_lorentz proc~spectralfunction_along_path->lo_lorentz lo_linear_interpolation lo_linear_interpolation proc~spectralfunction_along_path->lo_linear_interpolation z z proc~spectralfunction_along_path->z proc~test_forceconstant_constraints test_forceconstant_constraints proc~test_forceconstant_constraints->lo_allocate proc~test_forceconstant_constraints->lo_deallocate proc~test_forceconstant_constraints->lo_sqnorm proc~test_forceconstant_constraints->tochar di di proc~test_forceconstant_constraints->di r r proc~test_forceconstant_constraints->r m0 m0 proc~test_forceconstant_constraints->m0 m1 m1 proc~test_forceconstant_constraints->m1 proc~generate generate proc~generate->proc~fourphonon_selfenergy 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 proc~generate->lo_trapezoid_integration proc~generate->lo_linspace proc~generate->tochar isotope_imaginary_selfenergy_tetrahedron isotope_imaginary_selfenergy_tetrahedron proc~generate->isotope_imaginary_selfenergy_tetrahedron lo_get_small_group_of_qpoint lo_get_small_group_of_qpoint proc~generate->lo_get_small_group_of_qpoint threephonon_imaginary_selfenergy_tetrahedron threephonon_imaginary_selfenergy_tetrahedron proc~generate->threephonon_imaginary_selfenergy_tetrahedron slightsmearing slightsmearing proc~generate->slightsmearing isotope_imaginary_selfenergy_gaussian isotope_imaginary_selfenergy_gaussian proc~generate->isotope_imaginary_selfenergy_gaussian threephonon_imaginary_selfenergy_gaussian threephonon_imaginary_selfenergy_gaussian proc~generate->threephonon_imaginary_selfenergy_gaussian delta delta proc~generate->delta proc~optimize optimize proc~optimize->proc~zerosum proc~random_unit_vector random_unit_vector proc~optimize->proc~random_unit_vector proc~optimize->lo_allocate proc~optimize->tochar convcheck convcheck proc~optimize->convcheck lo_rotation_matrix_from_vector_a_to_b lo_rotation_matrix_from_vector_a_to_b proc~optimize->lo_rotation_matrix_from_vector_a_to_b lo_chop lo_chop proc~optimize->lo_chop conf1 conf1 proc~optimize->conf1 lo_mean lo_mean proc~optimize->lo_mean lo_random_int lo_random_int proc~optimize->lo_random_int noncollhist noncollhist proc~optimize->noncollhist ncconf1 ncconf1 proc~optimize->ncconf1 collhist collhist proc~optimize->collhist ncconf0 ncconf0 proc~optimize->ncconf0 proc~correlation_function correlation_function lo_random_gaussian_number lo_random_gaussian_number proc~random_unit_vector->lo_random_gaussian_number proc~get_intensity_as_dos get_intensity_as_dos proc~get_intensity_as_dos->lo_trapezoid_integration proc~get_intensity_as_dos->lo_linspace proc~get_intensity_as_dos->lo_allocate proc~get_intensity_as_dos->lo_progressbar proc~get_intensity_as_dos->lo_progressbar_init proc~get_intensity_as_dos->walltime proc~get_intensity_as_dos->lo_deallocate proc~get_intensity_as_dos->getintensity siteproj siteproj proc~get_intensity_as_dos->siteproj lsbuf lsbuf proc~get_intensity_as_dos->lsbuf sitebuf sitebuf proc~get_intensity_as_dos->sitebuf proc~kramer_kronig_transform_to_get_real_part->lo_trapezoid_integration
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© 2018
TDEP was developed by Olle Hellman & Nina Shulumba
Documentation generated by FORD