Index

Symbols

--cellmass cij-run-static command line option --debug cij-run command line option --delta-p cij-run-static command line option --delta-p-sample cij-run-static command line option --drop-atol cij-fill command line option --geotherm cij-geotherm command line option --hide-header cij-extract command line option cij-geotherm command line option --ignore-rank cij-fill command line option --ignore-residuals cij-fill command line option --interp cij-run-static command line option --interval cij-modes command line option --iq cij-modes command line option --ntv cij-run-static command line option --output cij-modes command line option --p-col cij-geotherm command line option --p-min cij-run-static command line option --pressure cij-extract command line option --system cij-fill command line option cij-run-static command line option --t-col cij-geotherm command line option

--temperature cij-extract command line option --v-ratio cij-run-static command line option --variables cij-extract command line option cij-geotherm command line option --version cij command line option cij-run command line option --y-max cij-modes command line option -g cij-geotherm command line option -h cij-extract command line option cij-geotherm command line option -I cij-run-static command line option -i cij-geotherm command line option -n cij-modes command line option cij-run-static command line option -o cij-modes command line option -P cij-extract command line option -p cij-modes command line option -q cij-modes command line option -s cij-fill command line option cij-run-static command line option -T cij-extract command line option -v cij-extract command line option cij-geotherm command line option

A

add_pressure_ticks() (cij.plot.ModePlotter method) (cij.plot.modes.ModePlotter method) apply_default_config() (in module cij.io) (in module cij.io.config)

apply_symetry_on_elast_data() (in module cij.io.traditional.elast_dat) average_over_modes() (cij.core.phonon_contribution.nonshear.LongitudinalElasticModulusPhononContribution method) (in module cij.core.phonon_contribution.nonshear)

B

bulk_modulus (cij.core.qha_adapter.QHAPressureBaseInterface property) (cij.core.qha_adapter.QHAVolumeBaseInterface property) bulk_modulus_isothermal (cij.core.qha_adapter.QHAPressureBaseInterface property) (cij.core.qha_adapter.QHAVolumeBaseInterface property) bulk_modulus_reuss (cij.core.calculator.CijPressureBaseInterface property) (cij.core.calculator.CijVolumeBaseInterface property)

bulk_modulus_voigt (cij.core.calculator.CijPressureBaseInterface property) (cij.core.calculator.CijVolumeBaseInterface property) bulk_modulus_voigt_reuss_hill (cij.core.calculator.CijPressureBaseInterface property) (cij.core.calculator.CijVolumeBaseInterface property)

C

C_ (in module cij.util.voigt) calc_type (cij.core.tasks.PhononContributionTask property) (cij.core.tasks.PhononContributionTaskParams attribute) (cij.util.voigt.ModulusRepresentation property) calculate() (cij.core.tasks.PhononContributionTaskList method) calculate_fictitious_strain_energy() (in module cij.core.modulus_worker) (in module cij.core.phonon_contribution.shear) calculate_phonon_contribution() (cij.core.full_modulus.FullThermalElasticModulus method) Calculator (class in cij.core.calculator) cellmass (cij.io.traditional.elast_dat.ElastData attribute) cij command line option --version cij-extract command line option --hide-header --pressure --temperature --variables -h -P -T -v cij-fill command line option --drop-atol --ignore-rank --ignore-residuals --system -s INPUT02 cij-geotherm command line option --geotherm --hide-header --p-col --t-col --variables -g -h -i -v cij-modes command line option --interval --iq --output --y-max -n -o -p -q SETTINGS cij-plot command line option PATTERNS cij-run command line option --debug --version SETTINGS cij-run-static command line option --cellmass --delta-p --delta-p-sample --interp --ntv --p-min --system --v-ratio -I -n -s INPUT01 INPUT02

cij.core.calculator module cij.core.full_modulus module cij.core.mode_gamma module cij.core.modulus_worker module cij.core.phonon_contribution module cij.core.phonon_contribution.nonshear module cij.core.phonon_contribution.shear module cij.core.qha_adapter module cij.core.tasks module cij.io module cij.io.config module cij.io.traditional module cij.io.traditional.elast_dat module cij.io.traditional.qha_input module cij.io.traditional.qha_output module cij.misc module cij.plot module cij.plot.modes module cij.plot.tasks module cij.util.fill module cij.util.units module cij.util.voigt module CijPressureBaseInterface (class in cij.core.calculator) CijPressureBaseModulusInterface (class in cij.core.calculator) CijVolumeBaseInterface (class in cij.core.calculator) clear_gamma_point() (in module cij.core.phonon_contribution.nonshear) color_x() (in module cij.plot) convert_unit() (in module cij.util.units) coord (cij.io.traditional.qha_input.QPointData attribute) (cij.io.traditional.qha_input.QPointWeight attribute) create() (cij.core.tasks.PhononContributionTaskParams class method) (cij.util.voigt.ModulusRepresentation class method) (cij.util.voigt.StrainRepresentation class method)

D

desired_pressure_status() (cij.core.qha_adapter.QHACalculator method)

dims (cij.core.calculator.Calculator property)

E

E_ (in module cij.util.voigt) ElastData (class in cij.io.traditional.elast_dat) ElasticModulus (class in cij.core.phonon_contribution.nonshear) ElasticModulusCalculationType (class in cij.util.voigt) ElasticModulusWorker (class in cij.core.modulus_worker) ElastVolumeData (class in cij.io.traditional.elast_dat) energy (cij.io.traditional.qha_input.VolumeData attribute)

enthalpies (cij.core.qha_adapter.QHAPressureBaseInterface property) (cij.core.qha_adapter.QHAVolumeBaseInterface property) entropies (cij.core.qha_adapter.QHAPressureBaseInterface property) (cij.core.qha_adapter.QHAVolumeBaseInterface property) evec_disp2eig() (in module cij.misc) evec_load() (in module cij.misc) evec_sort() (in module cij.misc)

F

fictitious_strain (cij.core.modulus_worker.ShearPhononCalculator property) (cij.core.phonon_contribution.shear.ShearElasticModulusPhononContribution property) fictitious_strain_energy (cij.core.modulus_worker.ShearPhononCalculator property) (cij.core.phonon_contribution.shear.ShearElasticModulusPhononContribution property) fictitious_strain_energy_rotated (cij.core.modulus_worker.ShearPhononCalculator property) (cij.core.phonon_contribution.shear.ShearElasticModulusPhononContribution property) fictitious_strain_rotated (cij.core.modulus_worker.ShearPhononCalculator property) (cij.core.phonon_contribution.shear.ShearElasticModulusPhononContribution property) fill_cij() (in module cij.util.fill)

find_or_create_elastic_modulus_phonon_contribution() (cij.core.modulus_worker.ElasticModulusWorker method) fit_modulus() (cij.core.full_modulus.FullThermalElasticModulus method) (cij.core.modulus_worker.ElasticModulusWorker method) freq_array (cij.core.phonon_contribution.nonshear.LongitudinalElasticModulusPhononContribution property) from_standard() (cij.util.voigt.ModulusRepresentation class method) (cij.util.voigt.StrainRepresentation class method) from_voigt() (cij.util.voigt.ModulusRepresentation class method) (cij.util.voigt.StrainRepresentation class method) FullThermalElasticModulus (class in cij.core.full_modulus)

G

get_adiabatic_results() (cij.core.tasks.PhononContributionTaskList method) get_axial_strains() (cij.core.full_modulus.FullThermalElasticModulus method) get_dependencies() (cij.core.tasks.PhononContributionTask method) get_elastic_modulus() (cij.core.modulus_worker.ShearPhononCalculator method) (cij.core.phonon_contribution.shear.ShearElasticModulusPhononContribution method) get_elastic_modulus_rotated() (cij.core.modulus_worker.ShearPhononCalculator method) (cij.core.phonon_contribution.shear.ShearElasticModulusPhononContribution method) get_fictitious_strain_energy_keys() (in module cij.core.phonon_contribution.shear) get_isothermal_results() (cij.core.tasks.PhononContributionTaskList method) get_modulus_adiabatic() (cij.core.modulus_worker.ElasticModulusWorker method) (cij.core.tasks.PhononContributionTask method) get_modulus_isothermal() (cij.core.modulus_worker.ElasticModulusWorker method) (cij.core.tasks.PhononContributionTask method)

get_modulus_keys() (cij.core.phonon_contribution.shear.ShearElasticModulusPhononContribution method) get_modulus_keys_rotated() (cij.core.phonon_contribution.shear.ShearElasticModulusPhononContribution method) get_phonon_modulus_adiabatic() (cij.core.modulus_worker.ElasticModulusWorker method) get_phonon_modulus_isothermal() (cij.core.modulus_worker.ElasticModulusWorker method) get_results_by_strain_keys() (cij.core.tasks.PhononContributionTaskResults method) get_shear_phonon_modulus() (cij.core.modulus_worker.ElasticModulusWorker method) get_static_modulus() (cij.core.full_modulus.FullThermalElasticModulus method) (cij.core.modulus_worker.ElasticModulusWorker method) get_target_elastic_modulus() (cij.core.modulus_worker.ShearPhononCalculator method) (cij.core.phonon_contribution.shear.ShearElasticModulusPhononContribution method) gibbs_free_energies (cij.core.qha_adapter.QHAPressureBaseInterface property) (cij.core.qha_adapter.QHAVolumeBaseInterface property)

H

heat_capacity (cij.core.qha_adapter.QHAPressureBaseInterface property) (cij.core.qha_adapter.QHAVolumeBaseInterface property)

helmholtz_free_energies (cij.core.qha_adapter.QHAPressureBaseInterface property) (cij.core.qha_adapter.QHAVolumeBaseInterface property)

I

i (cij.util.voigt.ModulusRepresentation attribute) (cij.util.voigt.StrainRepresentation attribute) index_p() (cij.plot.Plotter method) index_t() (cij.plot.Plotter method) INPUT01 cij-run-static command line option INPUT02 cij-fill command line option cij-run-static command line option interpolate_mode_krogh() (in module cij.core.mode_gamma)

interpolate_mode_lagrange() (in module cij.core.mode_gamma) interpolate_mode_lsq_poly() (in module cij.core.mode_gamma) interpolate_mode_ppoly() (in module cij.core.mode_gamma) interpolate_mode_spline() (in module cij.core.mode_gamma) interpolate_modes() (in module cij.core.mode_gamma) is_longitudinal (cij.util.voigt.ModulusRepresentation property) is_off_diagonal (cij.util.voigt.ModulusRepresentation property) is_shear (cij.util.voigt.ModulusRepresentation property) isothermal_to_adiabatic (cij.core.phonon_contribution.nonshear.LongitudinalElasticModulusPhononContribution property) items() (cij.core.calculator.CijPressureBaseModulusInterface method)

J

j (cij.util.voigt.ModulusRepresentation attribute) (cij.util.voigt.StrainRepresentation attribute)

L

lattice_parmeters (cij.io.traditional.elast_dat.ElastData attribute) LONGITUDINAL (cij.util.voigt.ElasticModulusCalculationType attribute)

LongitudinalElasticModulusPhononContribution (class in cij.core.phonon_contribution.nonshear) lstsq_polyfit() (in module cij.core.mode_gamma)

M

make_legend() (in module cij.plot.tasks) mass (cij.core.calculator.CijPressureBaseInterface property) (cij.core.calculator.CijVolumeBaseInterface property) mode_gamma (cij.core.phonon_contribution.nonshear.LongitudinalElasticModulusPhononContribution property) (cij.core.phonon_contribution.nonshear.OffDiagonalElasticModulusPhononContribution property) ModePlotter (class in cij.plot) (class in cij.plot.modes) modes (cij.io.traditional.qha_input.QPointData attribute) module cij.core.calculator cij.core.full_modulus cij.core.mode_gamma cij.core.modulus_worker cij.core.phonon_contribution cij.core.phonon_contribution.nonshear cij.core.phonon_contribution.shear cij.core.qha_adapter cij.core.tasks cij.io cij.io.config cij.io.traditional cij.io.traditional.elast_dat cij.io.traditional.qha_input cij.io.traditional.qha_output cij.misc cij.plot cij.plot.modes cij.plot.tasks cij.util.fill cij.util.units cij.util.voigt

modulus_adiabatic (cij.core.calculator.CijPressureBaseInterface property) (cij.core.calculator.CijVolumeBaseInterface property) (cij.core.full_modulus.FullThermalElasticModulus property) modulus_isothermal (cij.core.calculator.CijPressureBaseInterface property) (cij.core.calculator.CijVolumeBaseInterface property) (cij.core.full_modulus.FullThermalElasticModulus property) modulus_keys (cij.core.calculator.Calculator property) (cij.core.full_modulus.FullThermalElasticModulus property) ModulusRepresentation (class in cij.util.voigt) multiplicity (cij.util.voigt.ModulusRepresentation property)

N

na (cij.io.traditional.qha_input.QHAInputData attribute) nm (cij.io.traditional.qha_input.QHAInputData attribute) np (cij.io.traditional.qha_input.QHAInputData attribute)

nq (cij.io.traditional.qha_input.QHAInputData attribute) ntv (cij.core.qha_adapter.QHACalculatorAdapter property) nv (cij.io.traditional.elast_dat.ElastData attribute) (cij.io.traditional.qha_input.QHAInputData attribute)

O

OFF_DIAGONAL (cij.util.voigt.ElasticModulusCalculationType attribute)

OffDiagonalElasticModulusPhononContribution (class in cij.core.phonon_contribution.nonshear)

P

p_array (cij.core.calculator.CijPressureBaseInterface property) (cij.core.qha_adapter.QHAPressureBaseInterface property) p_indices (cij.plot.Plotter property) params (cij.core.tasks.PhononContributionTask property) (cij.core.tasks.PhononContributionTaskParams attribute) PATTERNS cij-plot command line option PhononContributionTask (class in cij.core.tasks) PhononContributionTaskList (class in cij.core.tasks) PhononContributionTaskParams (class in cij.core.tasks) PhononContributionTaskResults (class in cij.core.tasks) plot_cij_p() (cij.plot.Plotter method) plot_cij_p_with() (cij.plot.Plotter method) plot_cij_t_with() (cij.plot.Plotter method)

plot_modes() (cij.plot.ModePlotter method) (cij.plot.modes.ModePlotter method) plot_phonon_contribution_dependencies() (in module cij.plot.tasks) plot_tasklist_dependencies() (in module cij.plot.tasks) Plotter (class in cij.plot) prefactors (cij.core.phonon_contribution.nonshear.LongitudinalElasticModulusPhononContribution property) (cij.core.phonon_contribution.nonshear.OffDiagonalElasticModulusPhononContribution property) pressure (cij.io.traditional.qha_input.VolumeData attribute) pressure_base (cij.core.calculator.Calculator property) (cij.core.qha_adapter.QHACalculatorAdapter property) pressures (cij.core.calculator.CijVolumeBaseInterface property) (cij.core.qha_adapter.QHAVolumeBaseInterface property) primary_velocities (cij.core.calculator.CijPressureBaseInterface property) (cij.core.calculator.CijVolumeBaseInterface property)

Q

Q (cij.core.phonon_contribution.nonshear.LongitudinalElasticModulusPhononContribution property) Q1 (cij.core.phonon_contribution.nonshear.LongitudinalElasticModulusPhononContribution property) Q2 (cij.core.phonon_contribution.nonshear.LongitudinalElasticModulusPhononContribution property) q_points (cij.io.traditional.qha_input.VolumeData attribute) q_weights (cij.core.phonon_contribution.nonshear.LongitudinalElasticModulusPhononContribution property) qha_input (cij.plot.ModePlotter property) (cij.plot.modes.ModePlotter property)

QHACalculator (class in cij.core.qha_adapter) QHACalculatorAdapter (class in cij.core.qha_adapter) QHAInputData (class in cij.io.traditional.qha_input) QHAPressureBaseInterface (class in cij.core.qha_adapter) QHAVolumeBaseInterface (class in cij.core.qha_adapter) QPointData (class in cij.io.traditional.qha_input) QPointWeight (class in cij.io.traditional.qha_input)

R

read_config() (in module cij.io) (in module cij.io.config) read_elast_data() (in module cij.io.traditional) (in module cij.io.traditional.elast_dat)

read_energy() (in module cij.io.traditional) (in module cij.io.traditional.qha_input) read_input() (cij.core.qha_adapter.QHACalculator method) resolve() (cij.core.tasks.PhononContributionTaskList method)

S

s (cij.util.voigt.ModulusRepresentation property) (cij.util.voigt.StrainRepresentation property) save_x_pt() (in module cij.io.traditional.qha_output) save_x_tp() (in module cij.io.traditional.qha_output) save_x_tv() (in module cij.io.traditional.qha_output) save_x_vt() (in module cij.io.traditional.qha_output) secondary_velocities (cij.core.calculator.CijPressureBaseInterface property) (cij.core.calculator.CijVolumeBaseInterface property) SETTINGS cij-modes command line option cij-run command line option SHEAR (cij.util.voigt.ElasticModulusCalculationType attribute)

shear_modulus_reuss (cij.core.calculator.CijPressureBaseInterface property) (cij.core.calculator.CijVolumeBaseInterface property) shear_modulus_voigt (cij.core.calculator.CijPressureBaseInterface property) (cij.core.calculator.CijVolumeBaseInterface property) shear_modulus_voigt_reuss_hill (cij.core.calculator.CijPressureBaseInterface property) (cij.core.calculator.CijVolumeBaseInterface property) ShearElasticModulusPhononContribution (class in cij.core.phonon_contribution.shear) ShearPhononCalculator (class in cij.core.modulus_worker) standard (cij.util.voigt.ModulusRepresentation property) (cij.util.voigt.StrainRepresentation property) static_elastic_modulus (cij.io.traditional.elast_dat.ElastVolumeData attribute) strain_rotated (cij.core.phonon_contribution.shear.ShearElasticModulusPhononContribution property) StrainRepresentation (class in cij.util.voigt)

T

t_array (cij.core.calculator.CijPressureBaseInterface property) (cij.core.calculator.CijVolumeBaseInterface property) (cij.core.phonon_contribution.nonshear.LongitudinalElasticModulusPhononContribution property) (cij.core.qha_adapter.QHACalculatorAdapter property) (cij.core.qha_adapter.QHAPressureBaseInterface property) (cij.core.qha_adapter.QHAVolumeBaseInterface property) t_sample_array (cij.core.qha_adapter.QHACalculatorAdapter property) (cij.core.qha_adapter.QHAPressureBaseInterface property) (cij.core.qha_adapter.QHAVolumeBaseInterface property)

task_params (cij.core.tasks.PhononContributionTask property) thermal_contribution (cij.core.phonon_contribution.nonshear.LongitudinalElasticModulusPhononContribution property) (cij.core.phonon_contribution.nonshear.OffDiagonalElasticModulusPhononContribution property) thermal_expansivities (cij.core.qha_adapter.QHAPressureBaseInterface property) (cij.core.qha_adapter.QHAVolumeBaseInterface property) transformation_matrix (cij.core.modulus_worker.ShearPhononCalculator property) (cij.core.phonon_contribution.shear.ShearElasticModulusPhononContribution property)

U

update_config() (in module cij.io.config)

V

v (cij.util.voigt.ModulusRepresentation property) (cij.util.voigt.StrainRepresentation property) v2p() (cij.core.calculator.CijPressureBaseInterface method) (cij.core.qha_adapter.QHACalculatorAdapter method) v_array (cij.core.calculator.CijVolumeBaseInterface property) (cij.core.full_modulus.FullThermalElasticModulus property) (cij.core.modulus_worker.ElasticModulusWorker property) (cij.core.phonon_contribution.nonshear.LongitudinalElasticModulusPhononContribution property) (cij.core.qha_adapter.QHACalculatorAdapter property) (cij.core.qha_adapter.QHAVolumeBaseInterface property) (cij.plot.ModePlotter property) (cij.plot.modes.ModePlotter property) validate_config() (in module cij.io.config) value_adiabatic (cij.core.phonon_contribution.nonshear.LongitudinalElasticModulusPhononContribution property) (cij.core.phonon_contribution.shear.ShearElasticModulusPhononContribution property) value_isothermal (cij.core.phonon_contribution.nonshear.LongitudinalElasticModulusPhononContribution property) (cij.core.phonon_contribution.nonshear.OffDiagonalElasticModulusPhononContribution property) (cij.core.phonon_contribution.shear.ShearElasticModulusPhononContribution property)

voigt (cij.util.voigt.ModulusRepresentation property) (cij.util.voigt.StrainRepresentation property) volume (cij.io.traditional.elast_dat.ElastVolumeData attribute) (cij.io.traditional.qha_input.VolumeData attribute) volume_base (cij.core.calculator.Calculator property) (cij.core.qha_adapter.QHACalculatorAdapter property) VolumeData (class in cij.io.traditional.qha_input) volumes (cij.core.calculator.CijPressureBaseInterface property) (cij.core.full_modulus.FullThermalElasticModulus property) (cij.core.modulus_worker.ElasticModulusWorker property) (cij.core.qha_adapter.QHAPressureBaseInterface property) (cij.io.traditional.elast_dat.ElastData attribute) (cij.io.traditional.qha_input.QHAInputData attribute) (cij.plot.ModePlotter property) (cij.plot.modes.ModePlotter property) vref (cij.io.traditional.elast_dat.ElastData attribute)

W

weight (cij.io.traditional.qha_input.QPointWeight attribute) weights (cij.io.traditional.qha_input.QHAInputData attribute) write_energy() (in module cij.io.traditional.qha_input) write_output() (cij.core.calculator.Calculator method)

write_table() (cij.core.calculator.CijPressureBaseInterface method) (cij.core.calculator.CijVolumeBaseInterface method) write_variables() (cij.core.calculator.CijPressureBaseInterface method) (cij.core.calculator.CijVolumeBaseInterface method)

Z

zero_point_contribution (cij.core.phonon_contribution.nonshear.LongitudinalElasticModulusPhononContribution property) (cij.core.phonon_contribution.nonshear.OffDiagonalElasticModulusPhononContribution property)