Index

Symbols

--all-orbitals command line option --cart2harm-projection command line option --cusp-method command line option, [1], [2]

--dump command line option --plot-cusps command line option

_

_float_x() (adfread.AdfParser static method) _int_x() (adfread.AdfParser static method) _parse_bools() (adfread.AdfParser method) _parse_floats() (adfread.AdfParser method)

_parse_integers() (adfread.AdfParser method) _parse_strings() (adfread.AdfParser method) _parse_value() (adfread.AdfParser method) _split_n() (adfread.AdfParser static method)

A

adf2stowf command line option module AdfParser (class in adfread) adfread module

ADFToStoWF (class in adf2stowf) apply_cusp_correction() (adf2stowf.ADFToStoWF method) atomcharge (stowfn.StoWfn attribute) atomnum (stowfn.StoWfn attribute) atompos (stowfn.StoWfn attribute) atyp_idx (adf2stowf.ADFToStoWF attribute)

C

cart2harm_constraint (adf2stowf.ADFToStoWF attribute) cart2harm_map (adf2stowf.ADFToStoWF attribute) cart2harm_matrix (adf2stowf.ADFToStoWF attribute) centrepos (stowfn.StoWfn attribute) check_and_normalize() (stowfn.StoWfn method) code (stowfn.StoWfn attribute) coeff (adf2stowf.ADFToStoWF attribute) (stowfn.StoWfn attribute) coeff_norm (stowfn.StoWfn attribute) command line option --all-orbitals --cart2harm-projection --cusp-method, [1], [2] --dump --plot-cusps adf2stowf

core_order_r (adf2stowf.ADFToStoWF attribute) core_shelltype (adf2stowf.ADFToStoWF attribute) core_zeta (adf2stowf.ADFToStoWF attribute) cusp_constraint_matrix() (stowfn.StoWfn method) cusp_enforcing_matrix() (stowfn.StoWfn method) cusp_fixed_atorbs() (stowfn.StoWfn method) cusp_projection_matrix() (stowfn.StoWfn method)

D

data (adfread.AdfParser attribute)

E

eval_atorbs() (stowfn.StoWfn method)

eval_molorb_derivs() (stowfn.StoWfn method) eval_molorbs() (stowfn.StoWfn method)

F

F2P_bool (in module stowfn) filename (adfread.AdfParser attribute)

finalize_coefficients() (adf2stowf.ADFToStoWF method) FLOAT_FIELD_WIDTH (in module adfread) footer (stowfn.StoWfn attribute)

G

get_norm() (stowfn.StoWfn method)

H

harm2cart_map (adf2stowf.ADFToStoWF attribute)

I

idx_first_shell_on_centre (stowfn.StoWfn attribute) initempty() (stowfn.StoWfn method)

initialize_data() (adf2stowf.ADFToStoWF method) INT_FIELD_WIDTH (in module adfread) iter_atorbs() (stowfn.StoWfn method)

L

lines (adfread.AdfParser attribute)

load() (adfread.AdfParser method)

M

main() (in module adf2stowf) max_order_r (stowfn.StoWfn attribute) max_order_r_on_centre (stowfn.StoWfn attribute) max_shell_type_on_centre (stowfn.StoWfn attribute)

module adf2stowf adfread stowfn molorb_cart_coeff (adf2stowf.ADFToStoWF attribute)

N

Natoms (adf2stowf.ADFToStoWF attribute) Natomtypes (adf2stowf.ADFToStoWF attribute) nbset (adf2stowf.ADFToStoWF attribute) ncset (adf2stowf.ADFToStoWF attribute) Nspins (adf2stowf.ADFToStoWF attribute) nuclear_repulsion_energy (stowfn.StoWfn attribute) num_atom (stowfn.StoWfn attribute) num_atorbs (stowfn.StoWfn attribute)

num_centres (stowfn.StoWfn attribute) num_elec (stowfn.StoWfn attribute) num_molorbs (stowfn.StoWfn attribute) num_orbs_per_shelltype (in module stowfn) num_shells (stowfn.StoWfn attribute) num_shells_on_centre (stowfn.StoWfn attribute) num_spins (stowfn.StoWfn attribute) Nvalence_electrons (adf2stowf.ADFToStoWF attribute)

O

order_r_in_shell (stowfn.StoWfn attribute)

P

P2F_bool (in module stowfn) parse() (adfread.AdfParser method) periodicity (stowfn.StoWfn attribute) plot_cusps() (adf2stowf.ADFToStoWF method)

process_coefficients() (adf2stowf.ADFToStoWF method) process_core_basis() (adf2stowf.ADFToStoWF method) process_core_orbitals() (adf2stowf.ADFToStoWF method) process_shells() (adf2stowf.ADFToStoWF method) process_valence_basis() (adf2stowf.ADFToStoWF method)

R

read_molorbmods() (stowfn.StoWfn method)

readfile() (stowfn.StoWfn method) run() (adf2stowf.ADFToStoWF method)

S

select_coeff() (adf2stowf.ADFToStoWF method) setup_stowfn() (adf2stowf.ADFToStoWF method) shelltype (stowfn.StoWfn attribute) spin_restricted (adf2stowf.ADFToStoWF attribute) spin_unrestricted (stowfn.StoWfn attribute)

sto (adf2stowf.ADFToStoWF attribute) stowfn module StoWfn (class in stowfn) STRING_BLOCK_SIZE (in module adfread)

T

title (stowfn.StoWfn attribute)

V

valence_cartnorm (adf2stowf.ADFToStoWF attribute) valence_molorb_harm_coeff (adf2stowf.ADFToStoWF attribute)

valence_order_r (adf2stowf.ADFToStoWF attribute) valence_shelltype (adf2stowf.ADFToStoWF attribute) valence_zeta (adf2stowf.ADFToStoWF attribute)

W

write_dump() (adfread.AdfParser method)

writefile() (stowfn.StoWfn method)

Z

zeta (stowfn.StoWfn attribute)