Index

A

a1() (DFTD3 method) a2() (DFTD3 method) abc() (DFTD3 method) abcradius() (DFTD3 method) add_map() (ScalarField method) allowtrustr() (Optgeom method) alpha() (GCP method) amu_to_me() (in module CRYSTALClear.units) analyze_text() (BlockBASE method) angstrom_to_au() (in module CRYSTALClear.units) angular() (DFT method) assign_keyword() (BlockBASE static method)

atom_numbers (Crystal_output property) atom_positions (Crystal_output property) atom_positions_cart (Crystal_output property) atom_positions_frac (Crystal_output property) atom_symbols (Crystal_output property) atombsse() (Geom method) atomdisp() (Geom method) atominse() (Geom method) atomorde() (Geom method) atomremo() (Geom method) atomspin() (SCF method) au_to_angstrom() (in module CRYSTALClear.units)

B

BAND_parser() (BandsBASE class method) bands() (Freqcalc method) BandsBASE (class in CRYSTALClear.base.propout) BasisSet (class in CRYSTALClear.base.crysd12) basisset (Crystal_inputBASE property) basisset() (BasisSet method) BasisSetBASE (class in CRYSTALClear.base.basisset) beta() (GCP method)

biposize() (SCF method) BlockBASE (class in CRYSTALClear.base.inputbase) BS_Atom (class in CRYSTALClear.base.basisset) bs_from_bse() (Crystal_input method) bs_from_file() (Crystal_input method) bs_from_string() (Crystal_input method) BS_GTF (class in CRYSTALClear.base.basisset) BS_Shell (class in CRYSTALClear.base.basisset) bulk_modulus() (Quasi_harmonic method)

C

cellonly() (Optgeom method) change_units() (ScalarField method) cifprt() (Geom method) cifprtsym() (Geom method) classical_amplitude() (PhononBASE class method) clean_block() (BlockBASE method) clean_conflict() (BlockBASE method) clean_imaginary() (PhononBASE class method) clean_q_overlap() (PhononBASE class method) cm_to_thz() (in module CRYSTALClear.units) cmplxfac() (SCF method) cnradius() (DFTD3 method) conventional_atomic_number() (BS_Atom method) convert_test() (in module CRYSTALClear.unit_test) coorprt() (Geom method) correlat() (DFT method) cry_ads_energy() (in module CRYSTALClear.calculate) cry_ase2gui() (in module CRYSTALClear.convert) cry_bands2pmg() (in module CRYSTALClear.convert) cry_combine_density() (in module CRYSTALClear.crystal_io) cry_gui2ase() (in module CRYSTALClear.convert) cry_gui2cif() (in module CRYSTALClear.convert) cry_gui2pmg() (in module CRYSTALClear.convert) cry_gui2xyz() (in module CRYSTALClear.convert) cry_out2ase() (in module CRYSTALClear.convert) cry_out2cif() (in module CRYSTALClear.convert) cry_out2pmg() (in module CRYSTALClear.convert) cry_out2xyz() (in module CRYSTALClear.convert) cry_pmg2gui() (in module CRYSTALClear.convert) cry_shrink() (in module CRYSTALClear.calculate) crystal() (Geom method) Crystal_density (class in CRYSTALClear.crystal_io) Crystal_gui (class in CRYSTALClear.crystal_io) Crystal_input (class in CRYSTALClear.crystal_io) crystal_input_test() (in module CRYSTALClear.unit_test) Crystal_inputBASE (class in CRYSTALClear.base.crysd12)

Crystal_output (class in CRYSTALClear.crystal_io) crystal_output_test() (in module CRYSTALClear.unit_test) CRYSTALClear.adsorb module CRYSTALClear.base.basisset module CRYSTALClear.base.crysd12 module CRYSTALClear.base.crysout module CRYSTALClear.base.inputbase module CRYSTALClear.base.plotbase module CRYSTALClear.base.propout module CRYSTALClear.calculate module CRYSTALClear.convert module CRYSTALClear.crystal_io module CRYSTALClear.execute module CRYSTALClear.flatmaps module CRYSTALClear.geometry module CRYSTALClear.plot module CRYSTALClear.thermodynamics module CRYSTALClear.unit_test module CRYSTALClear.units module cvolopt() (Optgeom method)

D

data (BasisSetBASE property) (BlockBASE property) (BS_Atom property) (BS_GTF property) (BS_Shell property) (Geom property) DFT (class in CRYSTALClear.base.crysd12) dft (SCF property)

DFTD3 (class in CRYSTALClear.base.crysd12) dftd3 (SCF property) diis() (SCF method) diisallk() (SCF method) dispersion() (Freqcalc method) dlvinput() (Geom method) DOSBASE (class in CRYSTALClear.base.propout) DOSS_parser() (DOSBASE class method)

E

eos_fit() (Quasi_harmonic method) eta() (GCP method) eV_to_H() (in module CRYSTALClear.units) exchange() (DFT method) (SCF method) exchsize() (SCF method)

expansion_lin() (Quasi_harmonic method) expansion_vol() (Quasi_harmonic method) external() (Geom method) External_unit (class in CRYSTALClear.crystal_io) extpress() (Optgeom method) extprt() (Geom method)

F

f25_parser() (BandsBASE class method) (DOSBASE class method) finalrun() (Optgeom method) fixbase (SCF property) fixgeom (SCF property) fixindex() (SCF method) fmixing() (SCF method) fragment() (Optgeom method) freq_polynomial_fit() (Quasi_harmonic method) Freqcalc (class in CRYSTALClear.base.crysd12) freqcalc (Geom property) from_bse() (BasisSet method) (BasisSetBASE class method) from_file() (BasisSet method) (BasisSetBASE class method) (Crystal_inputBASE method) (Harmonic method) (Properties_input method)

from_frequency() (Harmonic method) from_HA_files() (Quasi_harmonic method) from_obj() (BasisSet method) from_phonopy() (Harmonic method) from_phonopy_files() (Quasi_harmonic method) from_QHA_file() (Quasi_harmonic method) from_string() (BasisSet method) (BasisSetBASE class method) fulloptg() (Optgeom method) func() (DFTD3 method)

G

GCP (class in CRYSTALClear.base.crysd12) gcp (SCF property) gcpauto() (SCF method) Geom (class in CRYSTALClear.base.crysd12) geom (Crystal_inputBASE property) geom_from_cif() (Crystal_input method) geom_from_pmg() (Crystal_input method) GeomBASE (class in CRYSTALClear.base.crysout) get_3dkcoord() (OutBASE class method) get_anh_spectra() (Crystal_output method) get_anscan() (Crystal_output method) get_band_gap() (Crystal_output method) get_c_v() (Mode method) get_classical_amplitude() (Mode method) get_config_analysis() (Crystal_output method) get_convergence() (Crystal_output method) get_dielectric_tensor() (Crystal_output method) get_dimensionality() (Crystal_output method) get_eigenvectors() (Crystal_output method) get_elatensor() (Crystal_output method) get_entropy() (Mode method) get_fermi_energy() (Crystal_output method) get_final_energy() (Crystal_output method) get_forces() (Crystal_output method) get_geometry() (Crystal_output method) (OutBASE class method) get_gruneisen() (Mode method)

get_last_geom() (Crystal_output method) get_lattice() (Crystal_output method) (OutBASE class method) get_mode() (Crystal_output method) get_mulliken_charges() (Crystal_output method) get_num_cycles() (Crystal_output method) get_opt_convergence() (Crystal_output method) get_opt_convergence_energy() (Crystal_output method) get_pcel() (in module CRYSTALClear.geometry) get_phonon() (Crystal_output method) get_phonon_eigenvector() (Crystal_output method) get_primitive_geometry() (Crystal_output method) get_primitive_lattice() (Crystal_output method) get_primitive_reciprocal_lattice() (Crystal_output method) get_q_info() (Crystal_output method) get_reciprocal_lattice() (Crystal_output method) (OutBASE class method) get_scel() (in module CRYSTALClear.geometry) get_scf_convergence() (Crystal_output method) get_sg_symmops() (in module CRYSTALClear.geometry) get_symmops() (Crystal_output method) get_trans_matrix() (Crystal_output method) get_u_vib() (Mode method) get_zp_energy() (Mode method) ghosts() (BasisSet method) gradcal() (SCF method) guessp() (SCF method)

H

H_to_eV() (in module CRYSTALClear.units) H_to_kjmol() (in module CRYSTALClear.units) Harmonic (class in CRYSTALClear.thermodynamics) hartree_to_thz() (in module CRYSTALClear.units) helix() (Geom method)

hessiden() (Optgeom method) hessmod1() (Optgeom method) hessmod2() (Optgeom method) hessnum() (Optgeom method) histdiis() (SCF method)

I

intredun() (Optgeom method)

itatocel() (Optgeom method)

K

kjmol_to_H() (in module CRYSTALClear.units)

L

ldremo() (SCF method)

lgrid() (DFT method) log_scale() (ScalarField method)

M

make_bands_block() (Properties_input method) make_doss_block() (Properties_input method) make_newk_block() (Properties_input method) make_pdoss_block() (Properties_input method) maxcycle() (Optgeom method) (SCF method) maxtradius() (Optgeom method) me_to_amu() (in module CRYSTALClear.units) method() (GCP method) Miller_norm() (in module CRYSTALClear.geometry) Mode (class in CRYSTALClear.thermodynamics) modes() (Freqcalc method) module CRYSTALClear.adsorb CRYSTALClear.base.basisset CRYSTALClear.base.crysd12 CRYSTALClear.base.crysout CRYSTALClear.base.inputbase CRYSTALClear.base.plotbase CRYSTALClear.base.propout CRYSTALClear.calculate CRYSTALClear.convert CRYSTALClear.crystal_io CRYSTALClear.execute CRYSTALClear.flatmaps CRYSTALClear.geometry CRYSTALClear.plot CRYSTALClear.thermodynamics CRYSTALClear.unit_test CRYSTALClear.units

molecule() (Geom method) moleiso() (Geom method)

N

n_atoms (Crystal_output property) nobipcou() (SCF method) nobipexc() (SCF method) nobipola() (SCF method) nodiis() (SCF method) nomodes() (Freqcalc method)

nooptgeom() (Freqcalc method) normalize_eigenvector() (PhononBASE class method) nosymmops() (Optgeom method) notrustr() (Optgeom method) noxyz() (Optgeom method) numderiv() (Freqcalc method)

O

oldgrid() (DFT method) onelog() (Optgeom method) OptBASE (class in CRYSTALClear.base.crysout) Optgeom (class in CRYSTALClear.base.crysd12)

optgeom (Freqcalc property) (Geom property) OutBASE (class in CRYSTALClear.base.propout) Output (class in CRYSTALClear.thermodynamics)

P

PhononBASE (class in CRYSTALClear.base.crysout) Phonopy (class in CRYSTALClear.thermodynamics) plot() (ScalarField method) plot_compare_cry_bands() (in module CRYSTALClear.base.plotbase) plot_cry_anscan() (in module CRYSTALClear.plot) plot_cry_bands() (in module CRYSTALClear.base.plotbase) plot_cry_comp() (in module CRYSTALClear.plot) plot_cry_contour() (in module CRYSTALClear.plot) plot_cry_contour_differences() (in module CRYSTALClear.plot) plot_cry_density_profile() (in module CRYSTALClear.plot) plot_cry_doss() (in module CRYSTALClear.base.plotbase) plot_cry_ela() (in module CRYSTALClear.plot) plot_cry_es() (in module CRYSTALClear.base.plotbase) plot_cry_irspec() (in module CRYSTALClear.plot) plot_cry_lapl_profile() (in module CRYSTALClear.plot) plot_cry_multiseebeck() (in module CRYSTALClear.plot) plot_cry_multisigma() (in module CRYSTALClear.plot) plot_cry_poisson() (in module CRYSTALClear.plot) plot_cry_powerfactor_carrier() (in module CRYSTALClear.plot) plot_cry_powerfactor_potential() (in module CRYSTALClear.plot) plot_cry_ramspec() (in module CRYSTALClear.plot) plot_cry_rholine() (in module CRYSTALClear.plot) plot_cry_seebeck_carrier() (in module CRYSTALClear.plot) plot_cry_seebeck_potential() (in module CRYSTALClear.plot) plot_cry_shear() (in module CRYSTALClear.plot) plot_cry_sigma_carrier() (in module CRYSTALClear.plot) plot_cry_sigma_potential() (in module CRYSTALClear.plot) plot_cry_spec() (in module CRYSTALClear.plot) plot_cry_spec_multi() (in module CRYSTALClear.plot)

plot_cry_xrd() (in module CRYSTALClear.plot) plot_cry_young() (in module CRYSTALClear.plot) plot_cry_zt() (in module CRYSTALClear.plot) plot_dens_ECHG() (in module CRYSTALClear.plot) plot_electron_band() (in module CRYSTALClear.plot) plot_electron_banddos() (in module CRYSTALClear.plot) plot_electron_dos() (in module CRYSTALClear.plot) plot_multi_cry_bands() (in module CRYSTALClear.base.plotbase) plot_phonon_band() (in module CRYSTALClear.plot) plot_phonon_banddos() (in module CRYSTALClear.plot) plot_phonon_dos() (in module CRYSTALClear.plot) plot_single_cry_bands() (in module CRYSTALClear.base.plotbase) plot_vecfield2D_J() (in module CRYSTALClear.plot) plot_vecfield2D_j() (in module CRYSTALClear.plot) plot_vecfield2D_m() (in module CRYSTALClear.plot) polymer() (Geom method) polynomial_fit() (Mode method) postscf() (SCF method) ppan() (SCF method) preoptgeom() (Freqcalc method) pressure() (Freqcalc method) print() (Optgeom method) printc6() (DFTD3 method) printemiss() (GCP method) printforces() (Optgeom method) printhess() (Optgeom method) printopt() (Optgeom method) Properties_input (class in CRYSTALClear.crystal_io) Properties_output (class in CRYSTALClear.crystal_io) prtdiis() (SCF method)

Q

Quasi_harmonic (class in CRYSTALClear.thermodynamics)

R

radial() (DFT method) radius() (DFTD3 method) (GCP method) read_band_gap() (SCFBASE class method) read_conv_z() (GeomBASE class method) read_convergence() (SCFBASE class method) read_cry_bands() (Properties_output method) read_cry_contour() (Properties_output method) read_cry_density_profile() (Properties_output method) read_cry_doss() (Properties_output method) read_cry_ECHG() (Properties_output method) read_cry_ECHG_delta() (Properties_output method) read_cry_irr_density() (Crystal_density method) read_cry_irspec() (External_unit method) read_cry_lapl_profile() (Properties_output method) read_cry_output() (Crystal_output method) read_cry_ramspec() (External_unit method) read_cry_rholine() (Properties_output method) read_cry_seebeck() (Properties_output method) read_cry_sigma() (Properties_output method) read_cry_xrd_spec() (Properties_output method) read_electron_band() (Properties_output method)

read_electron_dos() (Properties_output method) read_external_unit() (External_unit method) read_fermi_energy() (SCFBASE class method) read_file() (Properties_output method) read_frequency() (Phonopy class method) read_geom() (GeomBASE class method) read_gui() (Crystal_gui method) read_optblock() (OptBASE class method) read_phonon_band() (External_unit method) read_phonon_dos() (External_unit method) read_structure() (Phonopy class method) read_vecfield() (Properties_output method) readmode_basic() (PhononBASE class method) readmode_eigenvector() (PhononBASE class method) refine_geometry() (in module CRYSTALClear.geometry) repldata() (SCF method) restart() (Freqcalc method) (Optgeom method) rotate_lattice() (in module CRYSTALClear.geometry) rs6() (DFTD3 method) rs8() (DFTD3 method) runcry() (in module CRYSTALClear.execute) runprop() (in module CRYSTALClear.execute)

S

s6() (DFTD3 method) s8() (DFTD3 method) ScalarField (class in CRYSTALClear.flatmaps) scelconf() (Geom method) scelphono() (Geom method) SCF (class in CRYSTALClear.base.crysd12) scf (Crystal_inputBASE property) SCFBASE (class in CRYSTALClear.base.crysout) set_basisset() (Crystal_inputBASE method) set_cmaprange() (ScalarField method) set_dft() (SCF method) set_dftd3() (SCF method) set_freqcalc() (Geom method) set_gcp() (SCF method) set_geom() (Crystal_inputBASE method) set_list() (BlockBASE static method) set_matrix() (BlockBASE static method)

set_optgeom() (Geom method) set_runcry_path() (in module CRYSTALClear.execute) set_runprop_path() (in module CRYSTALClear.execute) set_scf() (Crystal_inputBASE method) sg_number (Crystal_output property) sg_symbol (Crystal_output property) shrink() (SCF method) sigma() (GCP method) slab() (Geom method) smear() (SCF method) specific_heat() (Quasi_harmonic method) spin() (DFT method) stdiag() (SCF method) stepsize() (Freqcalc method) sub_ads_indices() (in module CRYSTALClear.adsorb) supercel() (Geom method) supercon() (Geom method)

T

temperat() (Freqcalc method) test_all() (in module CRYSTALClear.unit_test) testgeom() (Geom method) thermo_eos() (Quasi_harmonic method) thermo_freq() (Quasi_harmonic method) thermo_gruneisen() (Quasi_harmonic method) thermodynamics() (Harmonic method) thz_to_cm() (in module CRYSTALClear.units) thz_to_hartree() (in module CRYSTALClear.units)

title() (Geom method) to_file() (BasisSetBASE method) (Crystal_inputBASE method) toldee() (Optgeom method) (SCF method) toldeg() (Optgeom method) toldex() (Optgeom method) tolinteg() (SCF method) trustradius() (Optgeom method)

U

update_block() (BlockBASE method)

V

version() (DFTD3 method)

W

write_bulk_modulus() (Output class method) write_cry_density() (in module CRYSTALClear.crystal_io) write_expansion_latt() (Output class method) write_expansion_vol() (Output class method) write_force_constants() (Phonopy class method) write_gui() (Crystal_gui method) write_HA_result() (Harmonic method) (Output class method)

write_properties_input() (Properties_input method) write_QHA_combinedata() (Output class method) write_QHA_eosfit() (Output class method) write_QHA_polyfit() (Output class method) write_QHA_sortphonon() (Output class method) write_QHA_thermoeos() (Output class method) write_QHA_thermofreq() (Output class method) write_QHA_thermogru() (Output class method) write_specific_heat() (Output class method)

X

xcfunc() (DFT method) xlgrid() (DFT method)

xxlgrid() (DFT method) xxxlgrid() (DFT method)