Index

_

_abc_impl (CMolecule attribute) (CStructure attribute) _assign_charge() (AtomBS static method) _clean_attr() (Quasi_harmonic method) _combine_data() (Quasi_harmonic method) _doss_like() (PInputBlock static method) _get_2D_base_frame() (in module CRYSTALpytools.base.plotbase) _get_band_index() (FermiSurface class method) _get_harmonic_phonon() (Quasi_harmonic method) _get_operation() (in module CRYSTALpytools.base.plotbase) _manipulate_2D_grid() (in module CRYSTALpytools.base.plotbase) _minimize_gibbs() (Quasi_harmonic method) _minimize_latt() (Quasi_harmonic static method) _phonon_continuity() (Quasi_harmonic static method) _plot_bands_preprocess() (in module CRYSTALpytools.base.plotbase) _plot_label_preprocess() (in module CRYSTALpytools.base.plotbase) _poly_no_cst() (Quasi_harmonic static method) _set_unit() (ChargeDensity method), [1] (ChemicalGraph method) (ElectronBand method) (ElectronBandDOS method) (ElectronDOS method) (ELF method) (FermiSurface method) (Gradient method) (GradientTraj method) (HamiltonianKE method) (IR method) (LagrangianKE method) (Laplacian method) (Magnetization method) (OrbitalCurrentDensity method) (PhononBand method) (PhononBandDOS method) (PhononDOS method) (Raman method) (SpinCurrentDensity method) (SpinDensity method) (VirialField method)

_thermo_gibbs() (Harmonic method) _write_geom() (XSF method) _write_grid() (XSF method)

A

a1() (DFTD3 method), [1] a2() (DFTD3 method), [1] abc() (DFTD3 method), [1] abcradius() (DFTD3 method), [1] acor (PInputBlock property), [1] ADFT (class in CRYSTALpytools.base.propd3), [1] adft (PInputBlock property), [1] allowtrustr() (Optgeom method), [1] alpha() (GCP method), [1] alpha_beta() (ChargeDensity method), [1] ampere_to_au() (in module CRYSTALpytools.units) amu_to_me() (in module CRYSTALpytools.units) analyze_text() (BasisSet method), [1] (BlockBASE method), [1] (Crystal_inputBASE method), [1] (Geom method), [1] (Properties_inputBASE method), [1] anbd() (PInputBlock method), [1] anderson() (SCF method), [1] angstrom() (Grid2D method), [1] angstrom_to_au() (in module CRYSTALpytools.units) angular() (DFT method), [1] (EDFT method), [1]

anisotro() (PInputBlock method), [1] append1 (Properties_inputBASE property), [1] append2 (Properties_inputBASE property), [1] append3 (Properties_inputBASE property), [1] append4 (Properties_inputBASE property), [1] append5 (Properties_inputBASE property), [1] assign_keyword() (BlockBASE method), [1] atom_numbers (Crystal_output property), [1] atom_positions (Crystal_output property), [1] atom_positions_cart (Crystal_output property), [1] atom_positions_frac (Crystal_output property), [1] atom_symbols (Crystal_output property), [1] AtomBS (class in CRYSTALpytools.base.basisset), [1] atombsse() (Geom method), [1] atomdisp() (Geom method), [1] atominse() (Geom method), [1] atomorde() (Geom method), [1] atomremo() (Geom method), [1] atoms() (Grid2D method), [1] atomspin() (SCF method), [1] atomsubs() (Geom method), [1] au_to_ampere() (in module CRYSTALpytools.units) au_to_angstrom() (in module CRYSTALpytools.units) au_to_GPa() (in module CRYSTALpytools.units)

B

band() (CrgraParser class method), [1] (DLVParser class method), [1] (PInputBlock method), [1] bandgap (ElectronBand property), [1] (FermiSurface property), [1] bands() (Freqcalc method), [1] base (SCF property), [1] BasisSet (class in CRYSTALpytools.base.crysd12), [1] basisset (Crystal_inputBASE property), [1] basisset() (BasisSet method), [1] BasisSetBASE (class in CRYSTALpytools.base.basisset), [1] becke() (EDFT method), [1]

beta() (GCP method), [1] bipolar() (SCF method), [1] biposize() (SCF method), [1] BlockBASE (class in CRYSTALpytools.base.inputbase), [1] bohr() (Grid2D method), [1] BOLTZTRAParaser (class in CRYSTALpytools.base.extfmt), [1] broyden() (SCF method), [1] bs_keyword() (Crystal_input method), [1] bs_user() (Crystal_input method), [1] bulk_modulus() (Quasi_harmonic method), [1] bwidth() (PInputBlock method), [1] BXSF (class in CRYSTALpytools.io.xcrysden), [1]

C

cart2voigt() (in module CRYSTALpytools.elastics), [1] cellonly() (Optgeom method), [1] ChargeDensity (class in CRYSTALpytools.electronics), [1] (class in CRYSTALpytools.relativistics), [1] (class in CRYSTALpytools.topond), [1] ChemicalGraph (class in CRYSTALpytools.topond), [1] chngtsfol() (Optgeom method), [1] cifprt() (Geom method), [1] cifprtsym() (Geom method), [1] CLAS (class in CRYSTALpytools.base.propd3), [1] clas (PInputBlock property), [1] classical_amplitude() (PhononBASE class method), [1] clean_conflict() (BlockBASE method), [1] clean_imaginary() (PhononBASE class method), [1] clean_q_overlap() (PhononBASE class method), [1] cm_to_thz() (in module CRYSTALpytools.units) CMolecule (class in CRYSTALpytools.geometry), [1] cmplxfac() (SCF method), [1] cnradius() (DFTD3 method), [1] cohp() (PInputBlock method), [1] commens() (PInputBlock method), [1] comp() (in module CRYSTALpytools.elastics), [1] compliance (Tensor2D property), [1] (Tensor3D property), [1] contour2D() (TOPONDParser class method), [1] coop() (PInputBlock method), [1] coordina() (Grid2D method), [1] coorprt() (Geom method), [1] correlat() (DFT method), [1] CrgraParser (class in CRYSTALpytools.base.extfmt), [1] cry_ads_energy() (in module CRYSTALpytools.calculate), [1] cry_ase2gui() (in module CRYSTALpytools.convert), [1] cry_bands2pmg() (in module CRYSTALpytools.convert), [1] cry_combine_density() (in module CRYSTALpytools.crystal_io), [1] cry_gui2ase() (in module CRYSTALpytools.convert), [1] cry_gui2cif() (in module CRYSTALpytools.convert), [1] cry_gui2pmg() (in module CRYSTALpytools.convert), [1] cry_gui2xyz() (in module CRYSTALpytools.convert), [1] cry_out2ase() (in module CRYSTALpytools.convert), [1] cry_out2cif() (in module CRYSTALpytools.convert), [1] cry_out2pmg() (in module CRYSTALpytools.convert), [1] cry_out2xyz() (in module CRYSTALpytools.convert), [1] cry_pmg2gui() (in module CRYSTALpytools.convert), [1] cry_shrink() (in module CRYSTALpytools.calculate), [1] crys_coords (CStructure property), [1] crystal() (Geom method), [1] Crystal_density (class in CRYSTALpytools.crystal_io), [1] Crystal_gui (class in CRYSTALpytools.crystal_io), [1] (class in CRYSTALpytools.geometry), [1] Crystal_input (class in CRYSTALpytools.crystal_io), [1] Crystal_inputBASE (class in CRYSTALpytools.base.crysd12), [1] Crystal_output (class in CRYSTALpytools.crystal_io), [1] CRYSTALpytools module, [1] CRYSTALpytools.adsorb module, [1]

CRYSTALpytools.base module CRYSTALpytools.base.basisset module, [1] CRYSTALpytools.base.crysd12 module, [1] CRYSTALpytools.base.extfmt module, [1] CRYSTALpytools.base.inputbase module, [1] CRYSTALpytools.base.output module, [1] CRYSTALpytools.base.plotbase module, [1] CRYSTALpytools.base.propd3 module, [1] CRYSTALpytools.calculate module, [1] CRYSTALpytools.convert module, [1] CRYSTALpytools.crystal_io module, [1] CRYSTALpytools.elastics module, [1] CRYSTALpytools.electronics module, [1] CRYSTALpytools.execute module, [1] CRYSTALpytools.geometry module, [1] CRYSTALpytools.io module CRYSTALpytools.io.xcrysden module, [1] CRYSTALpytools.phonons module, [1] CRYSTALpytools.plot module, [1] CRYSTALpytools.relativistics module, [1] CRYSTALpytools.spectra module, [1] CRYSTALpytools.thermodynamics module, [1] CRYSTALpytools.topond module, [1] CRYSTALpytools.transport module, [1] CRYSTALpytools.units module CRYSTALpytools.utils module CStructure (class in CRYSTALpytools.geometry), [1] CUBEParser (class in CRYSTALpytools.base.extfmt), [1] cvolopt() (Optgeom method), [1]

D

data (BasisSet property), [1] (BlockBASE property), [1] (Crystal_inputBASE property), [1] (Geom property), [1] (SCF property), [1] define_a_shell() (AtomBS method), [1] DFT (class in CRYSTALpytools.base.crysd12), [1] dft (SCF property), [1] DFTD3 (class in CRYSTALpytools.base.crysd12), [1] dftd3 (SCF property), [1]

diis() (SCF method), [1] diisallk() (SCF method), [1] dispersion() (Freqcalc method), [1] Distribution (class in CRYSTALpytools.transport), [1] distribution() (BOLTZTRAParaser class method), [1] dlvinput() (Geom method), [1] DLVParser (class in CRYSTALpytools.base.extfmt), [1] dos() (CrgraParser class method), [1] (DLVParser class method), [1] doss() (PInputBlock method), [1]

E

ECH3 (class in CRYSTALpytools.base.propd3), [1] ech3 (PInputBlock property), [1] ECHG (class in CRYSTALpytools.base.propd3), [1] echg (PInputBlock property), [1] EDFT (class in CRYSTALpytools.base.propd3), [1] edft (PInputBlock property), [1] elastic() (Geom method), [1] ElectronBand (class in CRYSTALpytools.electronics), [1] ElectronBandDOS (class in CRYSTALpytools.electronics), [1] ElectronDOS (class in CRYSTALpytools.electronics), [1] ELF (class in CRYSTALpytools.topond), [1] emdldm() (PInputBlock method), [1]

enecor (PInputBlock property), [1] eos_fit() (Quasi_harmonic method), [1] eta() (GCP method), [1] eV_to_H() (in module CRYSTALpytools.units) exchange() (DFT method), [1] (SCF method), [1] exchsize() (SCF method), [1] expansion_lin() (Quasi_harmonic method), [1] expansion_vol() (Quasi_harmonic method), [1] external() (Geom method), [1] extpress() (Optgeom method), [1] extprt() (Geom method), [1]

F

FermiSurface (class in CRYSTALpytools.electronics), [1] finalrun() (Optgeom method), [1] fittopath() (Optgeom method), [1] fixindex() (SCF method), [1] fmixing() (SCF method), [1] fort35() (DLVParser class method), [1] fraction() (Grid2D method), [1] fragment() (Optgeom method), [1] freq_polynomial_fit() (Quasi_harmonic method), [1] Freqcalc (class in CRYSTALpytools.base.crysd12), [1] freqcalc (Geom property), [1] from_bse() (BasisSet method), [1] (BasisSetBASE class method), [1] from_file() (BasisSet method), [1] (BasisSetBASE class method), [1] (ChargeDensity class method), [1], [2], [3], [4], [5] (ChemicalGraph class method), [1] (Distribution class method), [1] (ElectronBand class method), [1] (ElectronBandDOS class method), [1] (ElectronDOS class method), [1] (ELF class method), [1] (FermiSurface class method), [1] (Gradient class method), [1] (GradientTraj class method), [1] (HamiltonianKE class method), [1] (Harmonic method), [1] (IR class method), [1] (Kappa class method), [1] (LagrangianKE class method), [1] (Laplacian class method), [1] (Magnetization class method), [1] (OrbitalCurrentDensity class method), [1] (PhononBand class method), [1] (PhononBandDOS class method), [1] (PhononDOS class method), [1] (PowerFactor class method), [1] (Properties_input method), [1] (Raman class method), [1] (Seebeck class method), [1] (Sigma class method), [1] (SigmaS class method), [1] (SpinCurrentDensity class method), [1] (SpinDensity class method), [1] (TDF class method), [1] (Tensor class method), [1] (Tensor2D class method), [1] (Tensor3D class method), [1] (VirialField class method), [1] (XRD class method), [1] (ZT class method), [1]

from_frequency() (Harmonic method), [1] from_HA_files() (Quasi_harmonic method), [1] from_obj() (BasisSet method), [1] from_phonopy() (Harmonic method), [1] from_phonopy_files() (Quasi_harmonic method), [1] from_pmg() (CStructure class method), [1] from_QHA_file() (Quasi_harmonic method), [1] from_string() (BasisSet method), [1] (BasisSetBASE class method), [1] fulloptg() (Optgeom method), [1] func() (DFTD3 method), [1]

G

GCP (class in CRYSTALpytools.base.crysd12), [1] gcp (SCF property), [1] gcpauto() (SCF method), [1] geba (SCF property), [1] Geom (class in CRYSTALpytools.base.crysd12), [1] geom (Crystal_inputBASE property), [1] (SCF property), [1] geom_from_cif() (Crystal_input method), [1] geom_from_pmg() (Crystal_input method), [1] GeomBASE (class in CRYSTALpytools.base.output), [1] get_1D() (Tensor2D method), [1] (Tensor3D method), [1] get_3dkcoord() (POutBASE method), [1] get_anh_spectra() (Crystal_output method), [1] get_band_gap() (Crystal_output method), [1] get_bandgap() (ElectronBand method), [1] (FermiSurface method), [1] get_c_v() (Mode method), [1] get_config_analysis() (Crystal_output method), [1] get_convergence() (Crystal_output method), [1] get_dielectric_tensor() (Crystal_output method), [1] get_dimensionality() (Crystal_output method), [1] get_eigenvectors() (Crystal_output method), [1] get_elatensor() (Crystal_output method), [1] get_entropy() (Mode method), [1] get_Fermi() (POutBASE method), [1] get_fermi_energy() (Crystal_output method), [1] get_final_energy() (Crystal_output method), [1] get_forces() (Crystal_output method), [1] get_geometry() (Crystal_output method), [1] (POutBASE method), [1] get_gruneisen() (Mode method), [1] get_last_geom() (Crystal_output method), [1] get_lattice() (Crystal_output method), [1] (POutBASE method), [1]

get_mulliken_charges() (Crystal_output method), [1] get_opt_block() (OptBASE class method), [1] get_opt_convergence() (Crystal_output method), [1] get_pair() (Tensor2D method), [1] (Tensor3D method), [1] get_pcel() (CStructure method), [1] get_phonon() (Crystal_output method), [1] get_phonon_band() (Crystal_output method), [1] get_phonon_dos() (Crystal_output method), [1] get_power_factor() (Tensor class method), [1] get_primitive_geometry() (Crystal_output method), [1] get_primitive_lattice() (Crystal_output method), [1] get_primitive_reciprocal_lattice() (Crystal_output method), [1] get_reciprocal_lattice() (Crystal_output method), [1] (POutBASE method), [1] get_scel() (CStructure method), [1] get_SCF_blocks() (SCFBASE class method), [1] get_scf_convergence() (Crystal_output method), [1] get_sg_symmops() (CStructure method), [1] get_spectra() (Crystal_output method), [1] get_symmops() (Crystal_output method), [1] get_topond_geometry() (POutBASE method), [1] get_trans_matrix() (Crystal_output method), [1] get_u_vib() (Mode method), [1] get_XRDSPEC() (POutBASE method), [1] get_zp_energy() (Mode method), [1] get_zt() (Tensor class method), [1] ghosts() (BasisSet method), [1] GPa_to_au() (in module CRYSTALpytools.units) gradcal() (SCF method), [1] Gradient (class in CRYSTALpytools.topond), [1] GradientTraj (class in CRYSTALpytools.topond), [1] Grid2D (class in CRYSTALpytools.base.propd3), [1] Grid3DBASE (class in CRYSTALpytools.base.propd3), [1] guessp() (SCF method), [1]

H

H_to_eV() (in module CRYSTALpytools.units) H_to_kjmol() (in module CRYSTALpytools.units) HamiltonianKE (class in CRYSTALpytools.topond), [1] Harmonic (class in CRYSTALpytools.thermodynamics), [1] hartree_to_thz() (in module CRYSTALpytools.units) helix() (Geom method), [1] help() (in module CRYSTALpytools.utils) hessiden() (Optgeom method), [1] hessmod1() (Optgeom method), [1]

hessmod2() (Optgeom method), [1] hessnum() (Optgeom method), [1] HF3C (class in CRYSTALpytools.base.crysd12), [1] hf3c (SCF property), [1] HFSOL3C (class in CRYSTALpytools.base.crysd12), [1] hfsol3c (SCF property), [1] hirshchg() (PInputBlock method), [1] histdiis() (SCF method), [1] hugegrid() (DFT method), [1]

I

intredun() (Optgeom method), [1] IR (class in CRYSTALpytools.spectra), [1]

isotropic() (PInputBlock method), [1] itatocel() (Optgeom method), [1]

K

Kappa (class in CRYSTALpytools.transport), [1]

kinetemd() (PInputBlock method), [1] kjmol_to_H() (in module CRYSTALpytools.units)

L

LagrangianKE (class in CRYSTALpytools.topond), [1] Laplacian (class in CRYSTALpytools.topond), [1] ldremo() (SCF method), [1]

levshift() (SCF method), [1] lgrid() (DFT method), [1] lr_omega() (DFT method), [1] lsrsh_pbe() (DFT method), [1]

M

Magnetization (class in CRYSTALpytools.relativistics), [1] make_band_block() (Properties_input method), [1] make_bands_block() (Properties_input method), [1] make_doss_block() (Properties_input method), [1] make_newk_block() (Properties_input method), [1] make_pdoss_block() (Properties_input method), [1] mapn() (CrgraParser class method), [1] margins() (Grid2D method), [1] maxcycle() (Optgeom method), [1] (SCF method), [1] maxtradius() (Optgeom method), [1] me_to_amu() (in module CRYSTALpytools.units) method() (GCP method), [1] miller_norm() (CStructure method), [1] Mode (class in CRYSTALpytools.thermodynamics), [1] modefollow() (Optgeom method), [1] modes() (Freqcalc method), [1] module CRYSTALpytools, [1] CRYSTALpytools.adsorb, [1] CRYSTALpytools.base CRYSTALpytools.base.basisset, [1] CRYSTALpytools.base.crysd12, [1] CRYSTALpytools.base.extfmt, [1] CRYSTALpytools.base.inputbase, [1] CRYSTALpytools.base.output, [1] CRYSTALpytools.base.plotbase, [1] CRYSTALpytools.base.propd3, [1] CRYSTALpytools.calculate, [1] CRYSTALpytools.convert, [1] CRYSTALpytools.crystal_io, [1] CRYSTALpytools.elastics, [1] CRYSTALpytools.electronics, [1] CRYSTALpytools.execute, [1] CRYSTALpytools.geometry, [1] CRYSTALpytools.io CRYSTALpytools.io.xcrysden, [1] CRYSTALpytools.phonons, [1] CRYSTALpytools.plot, [1] CRYSTALpytools.relativistics, [1] CRYSTALpytools.spectra, [1] CRYSTALpytools.thermodynamics, [1] CRYSTALpytools.topond, [1] CRYSTALpytools.transport, [1] CRYSTALpytools.units CRYSTALpytools.utils

molecule() (Geom method), [1] molecule2() (Geom method), [1] mr_omega() (DFT method), [1]

N

n_atoms (Crystal_output property), [1] ndimen (CStructure property), [1] newbasis (ADFT property), [1] newk() (PInputBlock method), [1] nobipcou() (SCF method), [1] nobipexc() (SCF method), [1] nobipola() (SCF method), [1] nodiis() (SCF method), [1]

nomodes() (Freqcalc method), [1] nooptgeom() (Freqcalc method), [1] normalize_eigenvector() (PhononBASE class method), [1] nosymada() (PInputBlock method), [1] nosymmops() (Optgeom method), [1] notrustr() (Optgeom method), [1] noxyz() (Optgeom method), [1] numderiv() (Freqcalc method), [1]

O

oldgrid() (DFT method), [1] onelog() (Optgeom method), [1] OptBASE (class in CRYSTALpytools.base.output), [1]

Optgeom (class in CRYSTALpytools.base.crysd12), [1] optgeom (Geom property), [1] OrbitalCurrentDensity (class in CRYSTALpytools.relativistics), [1] Output (class in CRYSTALpytools.thermodynamics), [1]

P

pathfollow() (Optgeom method), [1] pato() (PInputBlock method), [1] pban() (PInputBlock method), [1] pdide() (PInputBlock method), [1] pgeomw() (PInputBlock method), [1] PhononBand (class in CRYSTALpytools.phonons), [1] PhononBandDOS (class in CRYSTALpytools.phonons), [1] PhononBASE (class in CRYSTALpytools.base.output), [1] PhononDOS (class in CRYSTALpytools.phonons), [1] Phonopy (class in CRYSTALpytools.thermodynamics), [1] PInputBlock (class in CRYSTALpytools.base.propd3), [1] plot() (ElectronBand method), [1] (ElectronBandDOS method), [1] (ElectronDOS method), [1] (FermiSurface method), [1] (IR method), [1] (PhononBand method), [1] (PhononBandDOS method), [1] (PhononDOS method), [1] (Raman method), [1] (Tensor method), [1] (XRD method), [1] plot_2D() (ChargeDensity method), [1], [2], [3] (ChemicalGraph method), [1] (ELF method), [1] (Gradient method), [1] (GradientTraj method), [1] (HamiltonianKE method), [1] (LagrangianKE method), [1] (Laplacian method), [1] (Magnetization method), [1] (OrbitalCurrentDensity method), [1] (ScalarField method), [1] (SpinCurrentDensity method), [1] (SpinDensity method), [1] (Tensor2D method), [1] (Tensor3D method), [1] (Trajectory method), [1] (VectorField method), [1] (VirialField method), [1] plot_2Dscalar() (in module CRYSTALpytools.base.plotbase), [1] plot_2Dvector() (in module CRYSTALpytools.base.plotbase), [1] plot_3D() (Tensor3D method), [1] plot_banddos() (in module CRYSTALpytools.base.plotbase), [1] plot_compare_bands() (in module CRYSTALpytools.base.plotbase), [1] plot_cry_band() (in module CRYSTALpytools.plot), [1] plot_cry_contour() (in module CRYSTALpytools.plot), [1] plot_cry_contour_differences() (in module CRYSTALpytools.plot), [1] plot_cry_density_profile() (in module CRYSTALpytools.plot), [1] plot_cry_doss() (in module CRYSTALpytools.plot), [1] plot_cry_ela() (in module CRYSTALpytools.plot), [1] plot_cry_es() (in module CRYSTALpytools.plot), [1] plot_cry_irspec() (in module CRYSTALpytools.plot), [1] plot_cry_lapl_profile() (in module CRYSTALpytools.plot), [1] plot_cry_multiseebeck() (in module CRYSTALpytools.plot), [1] plot_cry_multisigma() (in module CRYSTALpytools.plot), [1] plot_cry_powerfactor_carrier() (in module CRYSTALpytools.plot), [1] plot_cry_powerfactor_potential() (in module CRYSTALpytools.plot), [1] plot_cry_ramspec() (in module CRYSTALpytools.plot), [1] plot_cry_rholine() (in module CRYSTALpytools.plot), [1] plot_cry_seebeck_carrier() (in module CRYSTALpytools.plot), [1] plot_cry_seebeck_potential() (in module CRYSTALpytools.plot), [1]

plot_cry_sigma_carrier() (in module CRYSTALpytools.plot), [1] plot_cry_sigma_potential() (in module CRYSTALpytools.plot), [1] plot_cry_spec() (in module CRYSTALpytools.plot), [1] plot_cry_spec_multi() (in module CRYSTALpytools.plot), [1] plot_cry_xrd() (in module CRYSTALpytools.plot), [1] plot_cry_zt() (in module CRYSTALpytools.plot), [1] plot_dens_ECHG() (in module CRYSTALpytools.plot), [1] plot_doss() (in module CRYSTALpytools.base.plotbase), [1] plot_ECHG() (in module CRYSTALpytools.plot), [1] plot_elastics2D() (in module CRYSTALpytools.plot), [1] plot_elastics3D() (in module CRYSTALpytools.plot), [1] plot_electron_band() (in module CRYSTALpytools.plot), [1] plot_electron_banddos() (in module CRYSTALpytools.plot), [1] plot_electron_bands() (in module CRYSTALpytools.plot), [1] plot_electron_dos() (in module CRYSTALpytools.plot), [1] plot_electron_doss() (in module CRYSTALpytools.plot), [1] plot_IR() (in module CRYSTALpytools.plot), [1] plot_overlap_bands() (in module CRYSTALpytools.base.plotbase), [1] plot_phonon_banddos() (in module CRYSTALpytools.plot), [1] plot_phonon_bands() (in module CRYSTALpytools.plot), [1] plot_phonon_doss() (in module CRYSTALpytools.plot), [1] plot_Raman() (in module CRYSTALpytools.plot), [1] plot_relativistics2D() (in module CRYSTALpytools.plot), [1] plot_spin_ECHG() (in module CRYSTALpytools.plot), [1] plot_topond2D() (in module CRYSTALpytools.plot), [1] plot_transport_tensor() (in module CRYSTALpytools.plot), [1] plot_vecfield2D_J() (in module CRYSTALpytools.plot), [1] plot_vecfield2D_j() (in module CRYSTALpytools.plot), [1] plot_vecfield2D_m() (in module CRYSTALpytools.plot), [1] plot_XRD() (in module CRYSTALpytools.plot), [1] poisson() (in module CRYSTALpytools.elastics), [1] poli() (PInputBlock method), [1] polspin() (PInputBlock method), [1] polymer() (Geom method), [1] polynomial_fit() (Mode method), [1] postscf() (SCF method), [1] POT3 (class in CRYSTALpytools.base.propd3), [1] pot3 (PInputBlock property), [1] potc() (PInputBlock method), [1] POTM (class in CRYSTALpytools.base.propd3), [1] potm (PInputBlock property), [1] POutBASE (class in CRYSTALpytools.base.output), [1] PowerFactor (class in CRYSTALpytools.transport), [1] ppan() (PInputBlock method), [1] (SCF method), [1] preoptgeom (Freqcalc property), [1] pressure() (Freqcalc method), [1] print() (EDFT method), [1] (Grid2D method), [1] (Optgeom method), [1] print_crystal() (AtomBS method), [1] (BasisSetBASE method), [1] printc6() (DFTD3 method), [1] printemiss() (GCP method), [1] printforces() (Optgeom method), [1] printhess() (Optgeom method), [1] printopt() (Optgeom method), [1] printout() (EDFT method), [1] Properties_input (class in CRYSTALpytools.crystal_io), [1] Properties_inputBASE (class in CRYSTALpytools.base.propd3), [1] Properties_output (class in CRYSTALpytools.crystal_io), [1] prtdiis() (SCF method), [1] pscf() (PInputBlock method), [1]

Q

Quasi_harmonic (class in CRYSTALpytools.thermodynamics), [1]

R

radial() (DFT method), [1] (EDFT method), [1] radius() (DFTD3 method), [1] (GCP method), [1] Raman (class in CRYSTALpytools.spectra), [1] range() (Grid3DBASE method), [1] rdfmwf() (PInputBlock method), [1] read() (XSF class method), [1] read_bse() (AtomBS class method), [1] read_convergence() (SCFBASE class method), [1] read_cry_band() (Properties_output method), [1] read_cry_contour() (Properties_output method), [1] read_cry_density_profile() (Properties_output method), [1] read_cry_doss() (Properties_output method), [1] read_cry_ECHG() (Properties_output method), [1] read_cry_ECHG_delta() (Properties_output method), [1] read_cry_irr_density() (Crystal_density method), [1] read_cry_lapl_profile() (Properties_output method), [1] read_cry_rholine() (Properties_output method), [1] read_cry_seebeck() (Properties_output method), [1] read_cry_sigma() (Properties_output method), [1] read_cry_xrd_spec() (Properties_output method), [1] read_crystal() (AtomBS class method), [1] read_cube() (CUBEParser class method), [1] read_ECH3() (Properties_output method), [1] read_ECHG() (Properties_output method), [1] read_electron_band() (Properties_output method), [1] read_electron_dos() (Properties_output method), [1] read_Fermi_surface() (Properties_output method), [1]

read_file() (Crystal_input class method), [1] (Crystal_output class method), [1] (Properties_input class method), [1] (Properties_output class method), [1] read_frequency() (Phonopy class method), [1] read_geom() (GeomBASE class method), [1] read_gui() (Crystal_gui method), [1] read_opt_block() (OptBASE class method), [1] read_pmg() (Crystal_gui method), [1] read_relativistics() (Properties_output method), [1] read_structure() (Phonopy class method), [1] read_topond() (Properties_output method), [1] read_transport() (Properties_output method), [1] read_vecfield() (Properties_output method), [1] read_XRDspec() (Properties_output method), [1] readmode_basic() (PhononBASE class method), [1] readmode_eigenvector() (PhononBASE class method), [1] rectangu() (Grid2D method), [1] refine_geometry() (CStructure method), [1] repldata() (SCF method), [1] rescales8() (HF3C method), [1] restart() (Freqcalc method), [1] (Optgeom method), [1] rhf() (SCF method), [1] rohf() (SCF method), [1] rot_cel() (CStructure method), [1] rs6() (DFTD3 method), [1] rs8() (DFTD3 method), [1] runcry() (in module CRYSTALpytools.execute), [1] runprop() (in module CRYSTALpytools.execute), [1]

S

s6() (DFTD3 method), [1] s8() (DFTD3 method), [1] savin() (EDFT method), [1] ScalarField (class in CRYSTALpytools.topond), [1] scale() (Grid3DBASE method), [1] scalegcp() (HF3C method), [1] scanatom() (Optgeom method), [1] scanredu() (Optgeom method), [1] scelconf() (Geom method), [1] scelphono() (Geom method), [1] SCF (class in CRYSTALpytools.base.crysd12), [1] scf (Crystal_inputBASE property), [1] SCFBASE (class in CRYSTALpytools.base.output), [1] Seebeck (class in CRYSTALpytools.transport), [1] set_list() (BlockBASE static method), [1] set_matrix() (BlockBASE static method), [1] set_runcry_path() (in module CRYSTALpytools.execute), [1] set_runprop_path() (in module CRYSTALpytools.execute), [1] sg_number (Crystal_output property), [1] sg_symbol (Crystal_output property), [1] shear() (in module CRYSTALpytools.elastics), [1] shrink() (SCF method), [1] Sigma (class in CRYSTALpytools.transport), [1]

sigma() (GCP method), [1] SigmaS (class in CRYSTALpytools.transport), [1] slab() (Geom method), [1] sloshfac() (SCF method), [1] sloshing() (SCF method), [1] smear() (SCF method), [1] species_symbol (CStructure property), [1] species_Z (CStructure property), [1] specific_heat() (Quasi_harmonic method), [1] spin() (DFT method), [1] SpinCurrentDensity (class in CRYSTALpytools.relativistics), [1] SpinDensity (class in CRYSTALpytools.topond), [1] sr_hyb_wb97x() (DFT method), [1] sr_omega() (DFT method), [1] standarize_pbc() (CStructure method), [1] stdiag() (SCF method), [1] stepsize() (Freqcalc method), [1] stiffness (Tensor2D property), [1] (Tensor3D property), [1] sub_ads_indices() (in module CRYSTALpytools.adsorb), [1] substract() (ChargeDensity method), [1] (ScalarField method), [1] supercel() (Geom method), [1] supercon() (Geom method), [1]

T

TDF (class in CRYSTALpytools.transport), [1] temperat() (Freqcalc method), [1] Tensor (class in CRYSTALpytools.transport), [1] tensor() (BOLTZTRAParaser class method), [1] Tensor2D (class in CRYSTALpytools.elastics), [1] Tensor3D (class in CRYSTALpytools.elastics), [1] tensor_from_file() (in module CRYSTALpytools.elastics), [1] testgeom() (Geom method), [1] thermo_eos() (Quasi_harmonic method), [1] thermo_freq() (Quasi_harmonic method), [1] thermo_gruneisen() (Quasi_harmonic method), [1] thermodynamics() (Harmonic method), [1] thrediis() (SCF method), [1] thrkdiis() (SCF method), [1] thz_to_cm() (in module CRYSTALpytools.units) thz_to_hartree() (in module CRYSTALpytools.units) title() (Geom method), [1]

to_bxsf() (FermiSurface method), [1] to_pmg() (ElectronBand method), [1] to_xsf() (ChargeDensity method), [1] toldee() (Optgeom method), [1] (SCF method), [1] toldeg() (Optgeom method), [1] toldex() (Optgeom method), [1] tolinteg() (SCF method), [1] tolldens() (EDFT method), [1] tollgrid() (EDFT method), [1] TOPONDParser (class in CRYSTALpytools.base.extfmt), [1] traj() (TOPONDParser class method), [1] Trajectory (class in CRYSTALpytools.topond), [1] transform() (Tensor2D method), [1] (Tensor3D method), [1] trustradius() (Optgeom method), [1] tsopt() (Optgeom method), [1]

U

uhf() (SCF method), [1]

update_block() (BlockBASE method), [1]

V

VectorField (class in CRYSTALpytools.relativistics), [1] version() (DFTD3 method), [1]

view_pmg() (in module CRYSTALpytools.utils) VirialField (class in CRYSTALpytools.topond), [1] voigt2cart() (in module CRYSTALpytools.elastics), [1]

W

write() (BXSF method), [1] (XSF method), [1] write_bulk_modulus() (Output class method), [1] write_cry_density() (in module CRYSTALpytools.crystal_io), [1] write_expansion_latt() (Output class method), [1] write_expansion_vol() (Output class method), [1] write_file() (Crystal_input method), [1] (Properties_input method), [1] write_force_constants() (Phonopy class method), [1] write_gui() (Crystal_gui method), [1] (CStructure method), [1]

write_HA_result() (Harmonic method), [1] (Output class method), [1] write_properties_input() (Properties_input method), [1] write_QHA_combinedata() (Output class method), [1] write_QHA_eosfit() (Output class method), [1] write_QHA_polyfit() (Output class method), [1] write_QHA_sortphonon() (Output class method), [1] write_QHA_thermoeos() (Output class method), [1] write_QHA_thermofreq() (Output class method), [1] write_QHA_thermogru() (Output class method), [1] write_specific_heat() (Output class method), [1]

X

xcfunc() (DFT method), [1] xlgrid() (DFT method), [1] XRD (class in CRYSTALpytools.spectra), [1]

XSF (class in CRYSTALpytools.io.xcrysden), [1] xxlgrid() (DFT method), [1] xxxlgrid() (DFT method), [1]

Y

young() (in module CRYSTALpytools.elastics), [1]

Z

ZT (class in CRYSTALpytools.transport), [1]