Index

A

all_orbs (atoMEC.postprocess.conductivity.KuboGreenwood property) at_chrg (atoMEC.Atom property) at_mass (atoMEC.Atom property) Atom (class in atoMEC) (class in atoMEC.check_inputs) atoMEC module atoMEC.check_inputs module atoMEC.config module atoMEC.convergence module atoMEC.mathtools module atoMEC.models module

atoMEC.numerov module atoMEC.postprocess module atoMEC.postprocess.conductivity module atoMEC.postprocess.localization module atoMEC.postprocess.pressure module atoMEC.staticKS module atoMEC.unitconv module atoMEC.writeoutput module atoMEC.xc module

B

bands_error() (atoMEC.check_inputs.InputError method) bc (atoMEC.models.ISModel property)

bc_error() (atoMEC.check_inputs.InputError method) bound (atoMEC.staticKS.Density property)

C

calc_bands() (atoMEC.staticKS.Orbitals method) calc_DOS_sum() (atoMEC.staticKS.Orbitals static method) calc_E_en() (atoMEC.staticKS.Energy static method) calc_E_ha() (atoMEC.staticKS.Energy static method) calc_E_kin() (atoMEC.staticKS.Energy method) calc_E_kin_dens() (atoMEC.staticKS.Energy static method) calc_E_kin_orbs() (atoMEC.staticKS.Energy static method) calc_E_kin_unbound() (atoMEC.staticKS.Energy static method) calc_E_v_hxc() (atoMEC.staticKS.EnergyAlt static method) calc_eig_diff_mat() (atoMEC.postprocess.conductivity.KuboGreenwood static method) calc_eigs_min() (atoMEC.numerov.Solver method) calc_ELF() (atoMEC.postprocess.localization.ELFTools static method) calc_entropy() (atoMEC.staticKS.Energy method) (atoMEC.staticKS.EnergyAlt method) calc_epdc() (atoMEC.postprocess.localization.ELFTools static method) calc_epdc_dens() (atoMEC.postprocess.localization.ELFTools static method) calc_IPR_mat() (in module atoMEC.postprocess.localization) calc_mel_grad_int() (atoMEC.postprocess.conductivity.KuboGreenwood static method) calc_N_shell() (atoMEC.postprocess.localization.ELFTools static method) calc_nele() (atoMEC.check_inputs.ISModel method) calc_occ_diff_mat() (atoMEC.postprocess.conductivity.KuboGreenwood static method) calc_occnums() (atoMEC.staticKS.Orbitals static method) calc_R1_int() (atoMEC.postprocess.conductivity.RadialInts static method) calc_R1_int_mat() (atoMEC.postprocess.conductivity.RadialInts class method) calc_R2_int() (atoMEC.postprocess.conductivity.RadialInts static method) calc_R2_int_mat() (atoMEC.postprocess.conductivity.RadialInts class method) calc_S_orbs() (atoMEC.staticKS.Energy static method) calc_S_unbound() (atoMEC.staticKS.Energy static method) calc_sig() (atoMEC.postprocess.conductivity.KuboGreenwood method) calc_sig_func() (atoMEC.postprocess.conductivity.KuboGreenwood method) calc_v_en() (atoMEC.staticKS.Potential static method) calc_v_ha() (atoMEC.staticKS.Potential static method) calc_Wd_xc() (in module atoMEC.postprocess.pressure) calc_wfns_e_grid() (atoMEC.numerov.Solver method) calc_xc() (in module atoMEC.xc)

CalcEnergy() (atoMEC.models.ISModel method) CalcPressure() (atoMEC.models.ISModel method) cfunc_id (atoMEC.models.ISModel property) charge (atoMEC.Atom property) charge_error() (atoMEC.check_inputs.InputError method) check_band_params() (atoMEC.check_inputs.EnergyCalcs static method) check_bc() (atoMEC.check_inputs.ISModel method) check_charge() (atoMEC.check_inputs.Atom method) check_conv() (atoMEC.convergence.SCF method) check_conv_params() (atoMEC.check_inputs.EnergyCalcs static method) check_density() (atoMEC.check_inputs.Atom method) check_grid_params() (atoMEC.check_inputs.EnergyCalcs static method) check_grid_type() (atoMEC.check_inputs.EnergyCalcs static method) check_orbs() (atoMEC.staticKS.Orbitals static method) check_rad_dens_init() (atoMEC.check_inputs.Atom method) check_radius() (atoMEC.check_inputs.Atom method) check_scf_params() (atoMEC.check_inputs.EnergyCalcs static method) check_species() (atoMEC.check_inputs.Atom method) check_spinmag() (atoMEC.check_inputs.ISModel method) check_spinpol() (atoMEC.check_inputs.ISModel method) check_sum_rule() (atoMEC.postprocess.conductivity.KuboGreenwood method) check_temp() (atoMEC.check_inputs.Atom method) check_unbound() (atoMEC.check_inputs.ISModel method) check_units_density() (atoMEC.check_inputs.Atom method) check_units_radius() (atoMEC.check_inputs.Atom method) check_units_temp() (atoMEC.check_inputs.Atom method) check_v_shift() (atoMEC.check_inputs.ISModel method) check_xc() (atoMEC.check_inputs.ISModel method) check_xc_func() (in module atoMEC.xc) chem_pot() (in module atoMEC.mathtools) compute() (atoMEC.staticKS.Orbitals method) cond_orbs (atoMEC.postprocess.conductivity.KuboGreenwood property) cond_tot() (atoMEC.postprocess.conductivity.KuboGreenwood method) construct_rho_orbs() (atoMEC.staticKS.Density static method) construct_rho_unbound() (atoMEC.staticKS.Density static method) conv_error() (atoMEC.check_inputs.InputError method)

D

dens_to_radius() (atoMEC.check_inputs.Atom method) density (atoMEC.Atom property) Density (class in atoMEC.staticKS) density_error() (atoMEC.check_inputs.InputError method)

density_to_csv() (in module atoMEC.writeoutput) diag_H() (atoMEC.numerov.Solver method) DOS (atoMEC.staticKS.Orbitals property) dos_to_csv() (in module atoMEC.writeoutput)

E

E_en (atoMEC.staticKS.Energy property) (atoMEC.staticKS.EnergyAlt property) E_eps (atoMEC.staticKS.EnergyAlt property) E_Fermi (atoMEC.Atom property) E_ha (atoMEC.staticKS.Energy property) (atoMEC.staticKS.EnergyAlt property) E_kin (atoMEC.staticKS.Energy property) (atoMEC.staticKS.EnergyAlt property) E_tot (atoMEC.staticKS.Energy property) (atoMEC.staticKS.EnergyAlt property) E_unbound (atoMEC.staticKS.EnergyAlt property) E_v_hxc (atoMEC.staticKS.EnergyAlt property) E_xc (atoMEC.staticKS.Energy property) (atoMEC.staticKS.EnergyAlt property)

E_xc() (in module atoMEC.xc) eigfuncs (atoMEC.staticKS.Orbitals property) eigs_occs_to_csv() (in module atoMEC.writeoutput) eigvals (atoMEC.staticKS.Orbitals property) eigvals_max (atoMEC.staticKS.Orbitals property) eigvals_min (atoMEC.staticKS.Orbitals property) ELF (atoMEC.postprocess.localization.ELFTools property) ELF_error() (atoMEC.check_inputs.InputError method) ELFTools (class in atoMEC.postprocess.localization) Energy (class in atoMEC.staticKS) EnergyAlt (class in atoMEC.staticKS) EnergyCalcs (class in atoMEC.check_inputs) entropy (atoMEC.staticKS.Energy property) (atoMEC.staticKS.EnergyAlt property) epdc (atoMEC.postprocess.localization.ELFTools property)

F

f_root_id() (in module atoMEC.mathtools) f_root_qu() (in module atoMEC.mathtools) F_tot (atoMEC.staticKS.Energy property) (atoMEC.staticKS.EnergyAlt property)

fd_int_complete() (in module atoMEC.mathtools) fermi_dirac() (in module atoMEC.mathtools) finite_diff() (in module atoMEC.postprocess.pressure)

G

gamma_ion (atoMEC.Atom property) get_minima() (atoMEC.postprocess.localization.ELFTools static method) gga_pot_chainrule() (in module atoMEC.xc)

grad_func() (in module atoMEC.mathtools) GramSchmidt (class in atoMEC.staticKS) grid_error() (atoMEC.check_inputs.InputError method)

I

ideal_electron() (in module atoMEC.postprocess.pressure) ideal_entropy() (in module atoMEC.mathtools) ideal_entropy_int() (in module atoMEC.mathtools) info (atoMEC.Atom property) (atoMEC.models.ISModel property)

InputError InputWarning (class in atoMEC.check_inputs) int_sphere() (in module atoMEC.mathtools) ions_ideal() (in module atoMEC.postprocess.pressure) ISModel (class in atoMEC.check_inputs) (class in atoMEC.models)

K

kpt_int_weight (atoMEC.staticKS.Orbitals property) KS_matsolve_parallel() (atoMEC.numerov.Solver method)

KS_matsolve_serial() (atoMEC.numerov.Solver method) KuboGreenwood (class in atoMEC.postprocess.conductivity)

L

laplace() (in module atoMEC.mathtools) ldegen (atoMEC.staticKS.Orbitals property)

log_grid() (in module atoMEC.staticKS) lorentzian() (in module atoMEC.mathtools)

M

make_DOS_bands() (atoMEC.staticKS.Orbitals static method) make_e_arr() (atoMEC.staticKS.Orbitals static method) make_ldegen() (atoMEC.staticKS.Orbitals static method) make_ortho() (atoMEC.staticKS.GramSchmidt method) mat_convert_dirichlet() (atoMEC.numerov.Solver static method) matrix_solve() (atoMEC.numerov.Solver method) MIS (atoMEC.staticKS.Density property) MIS_count() (in module atoMEC.postprocess.localization) module atoMEC atoMEC.check_inputs atoMEC.config atoMEC.convergence atoMEC.mathtools atoMEC.models atoMEC.numerov atoMEC.postprocess atoMEC.postprocess.conductivity atoMEC.postprocess.localization atoMEC.postprocess.pressure atoMEC.staticKS atoMEC.unitconv atoMEC.writeoutput atoMEC.xc

N

N_free (atoMEC.postprocess.conductivity.KuboGreenwood property) N_shell (atoMEC.postprocess.localization.ELFTools property) N_tot (atoMEC.postprocess.conductivity.KuboGreenwood property) nele (atoMEC.Atom property) (atoMEC.models.ISModel attribute)

nele_tot (atoMEC.models.ISModel attribute) ngrid_warning() (atoMEC.check_inputs.InputWarning method) norbs_warning() (atoMEC.check_inputs.InputWarning method) normalize_orbs() (in module atoMEC.mathtools) num_propagate() (atoMEC.numerov.Solver static method) nvalence (atoMEC.Atom property)

O

occ_weight (atoMEC.staticKS.Orbitals property) occnums (atoMEC.staticKS.Orbitals property)

occnums_w (atoMEC.staticKS.Orbitals property) occupy() (atoMEC.staticKS.Orbitals method) Orbitals (class in atoMEC.staticKS)

P

P2_func() (atoMEC.postprocess.conductivity.SphHamInts static method) P4_func() (atoMEC.postprocess.conductivity.SphHamInts static method) P_int() (atoMEC.postprocess.conductivity.SphHamInts class method) P_mat_int() (atoMEC.postprocess.conductivity.SphHamInts class method)

Potential (class in atoMEC.staticKS) potential_to_csv() (in module atoMEC.writeoutput) prod_eigfuncs() (atoMEC.staticKS.GramSchmidt static method) proj_eigfuncs() (atoMEC.staticKS.GramSchmidt static method)

R

R1_int_cc (atoMEC.postprocess.conductivity.KuboGreenwood property) R1_int_cv (atoMEC.postprocess.conductivity.KuboGreenwood property) R1_int_term() (atoMEC.postprocess.conductivity.RadialInts static method) R1_int_tt (atoMEC.postprocess.conductivity.KuboGreenwood property) R1_int_vv (atoMEC.postprocess.conductivity.KuboGreenwood property) R2_int_cc (atoMEC.postprocess.conductivity.KuboGreenwood property)

R2_int_cv (atoMEC.postprocess.conductivity.KuboGreenwood property) R2_int_term() (atoMEC.postprocess.conductivity.RadialInts static method) R2_int_tt (atoMEC.postprocess.conductivity.KuboGreenwood property) R2_int_vv (atoMEC.postprocess.conductivity.KuboGreenwood property) RadialInts (class in atoMEC.postprocess.conductivity) radius (atoMEC.Atom property) radius_to_dens() (atoMEC.check_inputs.Atom method)

S

SCF (class in atoMEC.convergence) (class in atoMEC.writeoutput) SCF_error() (atoMEC.check_inputs.InputError method) set_xc_func() (in module atoMEC.xc) sig_cc (atoMEC.postprocess.conductivity.KuboGreenwood property) sig_cv (atoMEC.postprocess.conductivity.KuboGreenwood property) sig_to_N() (atoMEC.postprocess.conductivity.KuboGreenwood static method) sig_tot (atoMEC.postprocess.conductivity.KuboGreenwood property) sig_vv (atoMEC.postprocess.conductivity.KuboGreenwood property) Solver (class in atoMEC.numerov)

species (atoMEC.Atom property) species_error() (atoMEC.check_inputs.InputError method) sph_ham_coeff() (atoMEC.postprocess.conductivity.SphHamInts static method) sph_vol (atoMEC.postprocess.conductivity.KuboGreenwood property) SphHamInts (class in atoMEC.postprocess.conductivity) spinmag (atoMEC.models.ISModel property) spinmag_error() (atoMEC.check_inputs.InputError method) spinpol (atoMEC.models.ISModel property) spinpol_error() (atoMEC.check_inputs.InputError method) sqrt_grid() (in module atoMEC.staticKS) stress_tensor() (in module atoMEC.postprocess.pressure)

T

temp (atoMEC.Atom property) temp_error() (atoMEC.check_inputs.InputError method) temp_warning() (atoMEC.check_inputs.InputWarning method)

theta_e (atoMEC.Atom property) timing() (in module atoMEC.writeoutput) total (atoMEC.staticKS.Density property)

U

unbound (atoMEC.models.ISModel property) (atoMEC.staticKS.Density property) unbound_error() (atoMEC.check_inputs.InputError method)

units_density (atoMEC.Atom property) units_radius (atoMEC.Atom property) units_temp (atoMEC.Atom property) update_orbs() (atoMEC.numerov.Solver static method)

V

v_en (atoMEC.staticKS.Potential property) v_ha (atoMEC.staticKS.Potential property) v_s (atoMEC.staticKS.Potential property) v_shift (atoMEC.models.ISModel property)

v_shift_error() (atoMEC.check_inputs.InputError method) v_xc (atoMEC.staticKS.Potential property) v_xc() (in module atoMEC.xc) virial() (in module atoMEC.postprocess.pressure)

W

write_atomic_data() (in module atoMEC.writeoutput) write_cycle() (atoMEC.writeoutput.SCF static method) write_final() (atoMEC.writeoutput.SCF method) write_final_energies() (atoMEC.writeoutput.SCF static method)

write_init() (atoMEC.writeoutput.SCF static method) write_ISModel_data() (in module atoMEC.writeoutput) write_orb_info() (atoMEC.writeoutput.SCF static method) WS_radius (atoMEC.Atom property)

X

xc_error() (atoMEC.check_inputs.InputError method)

XCFunc (class in atoMEC.xc) xfunc_id (atoMEC.models.ISModel property)