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Index
_
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A
|
B
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C
|
D
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E
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F
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G
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I
|
K
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L
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M
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N
|
O
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P
|
R
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S
|
T
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V
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W
_
__init__() (Cube method)
(FileFormatError method)
(FileFormatWarning method)
(GaussianOverlap method)
(IOData method)
(LineIterator method)
(MolecularBasis method)
(MolecularOrbitals method)
(Shell method)
A
angmom_its() (in module iodata.basis)
angmom_sti() (in module iodata.basis)
angmoms (Shell attribute)
,
[1]
args (FileFormatError attribute)
(FileFormatWarning attribute)
atcharges (IOData attribute)
,
[1]
atcoords (IOData attribute)
,
[1]
atcorenums (IOData attribute)
(IOData property)
atffparams (IOData attribute)
,
[1]
atfrozen (IOData attribute)
,
[1]
atgradient (IOData attribute)
,
[1]
athessian (IOData attribute)
,
[1]
atmasses (IOData attribute)
,
[1]
atnums (IOData attribute)
,
[1]
axes (Cube attribute)
,
[1]
B
back() (LineIterator method)
basisdef (IOData attribute)
,
[1]
bonds (IOData attribute)
,
[1]
build_obasis() (in module iodata.formats.wfn)
C
cellvecs (IOData attribute)
,
[1]
characters_written (FileFormatError attribute)
charge (IOData attribute)
(IOData property)
check_dm() (in module iodata.utils)
check_load_dump_consistency() (in module iodata.test.test_xyz)
check_load_input_and_compare() (in module iodata.test.test_inputs)
check_water() (in module iodata.test.test_gaussianinput)
(in module iodata.test.test_gromacs)
(in module iodata.test.test_xyz)
coeffs (MolecularOrbitals attribute)
,
[1]
(Shell attribute)
,
[1]
coeffsa (MolecularOrbitals property)
coeffsb (MolecularOrbitals property)
compute_overlap() (in module iodata.overlap)
compute_overlap_gaussian_1d() (GaussianOverlap method)
conventions (MolecularBasis attribute)
,
[1]
convert_array_to() (in module iodata.attrutils)
convert_convention_shell() (in module iodata.basis)
convert_conventions() (in module iodata.basis)
core_energy (IOData attribute)
,
[1]
Cube (class in iodata.utils)
cube (IOData attribute)
,
[1]
D
data (Cube attribute)
,
[1]
derive_naturals() (in module iodata.utils)
document_dump_many() (in module iodata.docstrings)
document_dump_one() (in module iodata.docstrings)
document_load_many() (in module iodata.docstrings)
document_load_one() (in module iodata.docstrings)
document_write_input() (in module iodata.docstrings)
dump_many() (in module iodata.api)
(in module iodata.formats.mol2)
(in module iodata.formats.pdb)
(in module iodata.formats.sdf)
(in module iodata.formats.xyz)
dump_one() (in module iodata.api)
(in module iodata.formats.cube)
(in module iodata.formats.fchk)
(in module iodata.formats.fcidump)
(in module iodata.formats.json)
(in module iodata.formats.mol2)
(in module iodata.formats.molden)
(in module iodata.formats.molekel)
(in module iodata.formats.pdb)
(in module iodata.formats.poscar)
(in module iodata.formats.sdf)
(in module iodata.formats.wfn)
(in module iodata.formats.wfx)
(in module iodata.formats.xyz)
E
energies (MolecularOrbitals attribute)
,
[1]
energiesa (MolecularOrbitals property)
energiesb (MolecularOrbitals property)
energy (IOData attribute)
,
[1]
errno (FileFormatError attribute)
error() (LineIterator method)
exponents (Shell attribute)
,
[1]
extcharges (IOData attribute)
,
[1]
extra (IOData attribute)
,
[1]
F
FileFormatError
FileFormatWarning
filename (FileFormatError attribute)
filename2 (FileFormatError attribute)
G
g_rot (IOData attribute)
,
[1]
GaussianOverlap (class in iodata.overlap)
get_default_conventions() (in module iodata.basis)
get_mocoeff_scales() (in module iodata.formats.wfn)
get_segmented() (MolecularBasis method)
gob_cart_normalization() (in module iodata.overlap)
I
icenter (Shell attribute)
,
[1]
iodata
module
IOData (class in iodata.iodata)
iodata.api
module
iodata.attrutils
module
iodata.basis
module
iodata.docstrings
module
iodata.formats
module
iodata.formats.charmm
module
iodata.formats.chgcar
module
iodata.formats.cp2klog
module
iodata.formats.cube
module
iodata.formats.extxyz
module
iodata.formats.fchk
module
iodata.formats.fcidump
module
iodata.formats.gamess
module
iodata.formats.gaussianinput
module
iodata.formats.gaussianlog
module
iodata.formats.gromacs
module
iodata.formats.json
module
iodata.formats.locpot
module
iodata.formats.mol2
module
iodata.formats.molden
module
iodata.formats.molekel
module
iodata.formats.mwfn
module
iodata.formats.orcalog
module
iodata.formats.pdb
module
iodata.formats.poscar
module
iodata.formats.qchemlog
module
iodata.formats.sdf
module
iodata.formats.wfn
module
iodata.formats.wfx
module
iodata.formats.xyz
module
iodata.inputs
module
iodata.inputs.common
module
iodata.inputs.gaussian
module
iodata.inputs.orca
module
iodata.iodata
module
iodata.orbitals
module
iodata.overlap
module
iodata.overlap_cartpure
module
iodata.periodic
module
iodata.test
module
iodata.test.data
module
iodata.test.test_charmm
module
iodata.test.test_chgcar
module
iodata.test.test_cli
module
iodata.test.test_cube
module
iodata.test.test_extxyz
module
iodata.test.test_fcidump
module
iodata.test.test_gamess
module
iodata.test.test_gaussianinput
module
iodata.test.test_gaussianlog
module
iodata.test.test_gromacs
module
iodata.test.test_inputs
module
iodata.test.test_locpot
module
iodata.test.test_mwfn
module
iodata.test.test_orcalog
module
iodata.test.test_poscar
module
iodata.test.test_qchemlog
module
iodata.test.test_utils
module
iodata.test.test_xyz
module
iodata.utils
module
irreps (MolecularOrbitals attribute)
,
[1]
irrepsa (MolecularOrbitals property)
irrepsb (MolecularOrbitals property)
iter_cart_alphabet() (in module iodata.basis)
K
kind (MolecularOrbitals attribute)
,
[1]
kinds (Shell attribute)
,
[1]
L
LineIterator (class in iodata.utils)
load_data_wfx() (in module iodata.formats.wfx)
load_helper() (in module iodata.test.test_mwfn)
load_log_helper() (in module iodata.test.test_gaussianlog)
load_many() (in module iodata.api)
(in module iodata.formats.extxyz)
(in module iodata.formats.fchk)
(in module iodata.formats.gromacs)
(in module iodata.formats.mol2)
(in module iodata.formats.pdb)
(in module iodata.formats.sdf)
(in module iodata.formats.xyz)
load_one() (in module iodata.api)
(in module iodata.formats.charmm)
(in module iodata.formats.chgcar)
(in module iodata.formats.cp2klog)
(in module iodata.formats.cube)
(in module iodata.formats.extxyz)
(in module iodata.formats.fchk)
(in module iodata.formats.fcidump)
(in module iodata.formats.gamess)
(in module iodata.formats.gaussianinput)
(in module iodata.formats.gaussianlog)
(in module iodata.formats.gromacs)
(in module iodata.formats.json)
(in module iodata.formats.locpot)
(in module iodata.formats.mol2)
(in module iodata.formats.molden)
(in module iodata.formats.molekel)
(in module iodata.formats.mwfn)
(in module iodata.formats.orcalog)
(in module iodata.formats.pdb)
(in module iodata.formats.poscar)
(in module iodata.formats.qchemlog)
(in module iodata.formats.sdf)
(in module iodata.formats.wfn)
(in module iodata.formats.wfx)
(in module iodata.formats.xyz)
load_qchemlog_low() (in module iodata.formats.qchemlog)
load_wfn_low() (in module iodata.formats.wfn)
lot (IOData attribute)
,
[1]
M
mo (IOData attribute)
,
[1]
module
iodata
iodata.api
iodata.attrutils
iodata.basis
iodata.docstrings
iodata.formats
iodata.formats.charmm
iodata.formats.chgcar
iodata.formats.cp2klog
iodata.formats.cube
iodata.formats.extxyz
iodata.formats.fchk
iodata.formats.fcidump
iodata.formats.gamess
iodata.formats.gaussianinput
iodata.formats.gaussianlog
iodata.formats.gromacs
iodata.formats.json
iodata.formats.locpot
iodata.formats.mol2
iodata.formats.molden
iodata.formats.molekel
iodata.formats.mwfn
iodata.formats.orcalog
iodata.formats.pdb
iodata.formats.poscar
iodata.formats.qchemlog
iodata.formats.sdf
iodata.formats.wfn
iodata.formats.wfx
iodata.formats.xyz
iodata.inputs
iodata.inputs.common
iodata.inputs.gaussian
iodata.inputs.orca
iodata.iodata
iodata.orbitals
iodata.overlap
iodata.overlap_cartpure
iodata.periodic
iodata.test
iodata.test.data
iodata.test.test_charmm
iodata.test.test_chgcar
iodata.test.test_cli
iodata.test.test_cube
iodata.test.test_extxyz
iodata.test.test_fcidump
iodata.test.test_gamess
iodata.test.test_gaussianinput
iodata.test.test_gaussianlog
iodata.test.test_gromacs
iodata.test.test_inputs
iodata.test.test_locpot
iodata.test.test_mwfn
iodata.test.test_orcalog
iodata.test.test_poscar
iodata.test.test_qchemlog
iodata.test.test_utils
iodata.test.test_xyz
iodata.utils
MolecularBasis (class in iodata.basis)
MolecularOrbitals (class in iodata.orbitals)
moments (IOData attribute)
,
[1]
N
natom (IOData property)
nbasis (MolecularBasis property)
(MolecularOrbitals property)
(Shell property)
ncon (Shell property)
nelec (IOData attribute)
(IOData property)
(MolecularOrbitals property)
norb (MolecularOrbitals property)
norba (MolecularOrbitals attribute)
,
[1]
norbb (MolecularOrbitals attribute)
,
[1]
nprim (Shell property)
O
obasis (IOData attribute)
,
[1]
obasis_name (IOData attribute)
,
[1]
occs (MolecularOrbitals attribute)
,
[1]
occsa (MolecularOrbitals property)
occsb (MolecularOrbitals property)
one_ints (IOData attribute)
,
[1]
one_rdms (IOData attribute)
,
[1]
origin (Cube attribute)
,
[1]
P
parse_wfx() (in module iodata.formats.wfx)
populate_fields() (in module iodata.inputs.common)
primitive_normalization (MolecularBasis attribute)
,
[1]
R
run_type (IOData attribute)
,
[1]
S
set_four_index_element() (in module iodata.utils)
shape (Cube property)
Shell (class in iodata.basis)
shells (MolecularBasis attribute)
,
[1]
spinpol (IOData attribute)
(IOData property)
(MolecularOrbitals property)
strerror (FileFormatError attribute)
T
test_amu() (in module iodata.test.test_utils)
test_convert_many_autofmt() (in module iodata.test.test_cli)
test_convert_many_manfmt() (in module iodata.test.test_cli)
test_convert_one_autofmt() (in module iodata.test.test_cli)
test_convert_one_manfmt() (in module iodata.test.test_cli)
test_dump_load_fcidimp_consistency_ao() (in module iodata.test.test_fcidump)
test_dump_xyz_fcc() (in module iodata.test.test_xyz)
test_dump_xyz_water_element() (in module iodata.test.test_xyz)
test_dump_xyz_water_number() (in module iodata.test.test_xyz)
test_input_gaussian_from_fchk() (in module iodata.test.test_inputs)
test_input_gaussian_from_iodata() (in module iodata.test.test_inputs)
test_input_gaussian_from_xyz() (in module iodata.test.test_inputs)
test_input_orca_from_iodata() (in module iodata.test.test_inputs)
test_input_orca_from_molden() (in module iodata.test.test_inputs)
test_input_orca_from_xyz() (in module iodata.test.test_inputs)
test_load_aelta() (in module iodata.test.test_cube)
test_load_chgcar_oxygen() (in module iodata.test.test_chgcar)
test_load_chgcar_water() (in module iodata.test.test_chgcar)
test_load_crambin() (in module iodata.test.test_charmm)
test_load_dump_ch4_6points() (in module iodata.test.test_cube)
test_load_dump_consistency() (in module iodata.test.test_poscar)
(in module iodata.test.test_xyz)
test_load_dump_h2o_5points() (in module iodata.test.test_cube)
test_load_dump_load_aelta() (in module iodata.test.test_cube)
test_load_dump_many_consistency() (in module iodata.test.test_xyz)
test_load_dump_nh3_7points() (in module iodata.test.test_cube)
test_load_error() (in module iodata.test.test_gaussianinput)
test_load_fcc_columns() (in module iodata.test.test_xyz)
test_load_fcc_extended() (in module iodata.test.test_extxyz)
test_load_fcidump_molpro_h2() (in module iodata.test.test_fcidump)
test_load_fcidump_psi4_h2() (in module iodata.test.test_fcidump)
test_load_locpot_oxygen() (in module iodata.test.test_locpot)
test_load_many() (in module iodata.test.test_gromacs)
(in module iodata.test.test_xyz)
test_load_many_dataset_emptylines() (in module iodata.test.test_xyz)
test_load_many_extended() (in module iodata.test.test_extxyz)
test_load_mgo() (in module iodata.test.test_extxyz)
test_load_multi_link() (in module iodata.test.test_gaussianinput)
test_load_multi_route() (in module iodata.test.test_gaussianinput)
test_load_multi_title() (in module iodata.test.test_gaussianinput)
test_load_mwfn_ch3_hf_g03() (in module iodata.test.test_mwfn)
test_load_mwfn_ch3_rohf_g03() (in module iodata.test.test_mwfn)
test_load_mwfn_he_spdfgh_g03() (in module iodata.test.test_mwfn)
test_load_one_gamess_punch() (in module iodata.test.test_gamess)
test_load_one_h2o_dimer_eda2() (in module iodata.test.test_qchemlog)
test_load_one_qchemlog_freq() (in module iodata.test.test_qchemlog)
test_load_operators_water_ccpvdz_pure_hf_g03() (in module iodata.test.test_gaussianlog)
test_load_operators_water_sto3g_hf_g03() (in module iodata.test.test_gaussianlog)
test_load_poscar_cubicbn_cartesian() (in module iodata.test.test_poscar)
test_load_poscar_cubicbn_direct() (in module iodata.test.test_poscar)
test_load_poscar_water() (in module iodata.test.test_poscar)
test_load_qchemlog_low_h2o() (in module iodata.test.test_qchemlog)
test_load_qchemlog_low_qchemlog_h2o_dimer_eda2() (in module iodata.test.test_qchemlog)
test_load_water() (in module iodata.test.test_gromacs)
test_load_water_com() (in module iodata.test.test_gaussianinput)
test_load_water_element() (in module iodata.test.test_xyz)
test_load_water_gjf() (in module iodata.test.test_gaussianinput)
test_load_water_number() (in module iodata.test.test_orcalog)
(in module iodata.test.test_xyz)
test_nelec_charge() (in module iodata.test.test_mwfn)
test_script_many_autofmt() (in module iodata.test.test_cli)
test_script_many_manfmt() (in module iodata.test.test_cli)
test_script_one_autofmt() (in module iodata.test.test_cli)
test_script_one_manfmt() (in module iodata.test.test_cli)
title (IOData attribute)
,
[1]
two_ints (IOData attribute)
,
[1]
two_rdms (IOData attribute)
,
[1]
V
validate_norbab() (in module iodata.orbitals)
validate_shape() (in module iodata.attrutils)
volume() (in module iodata.utils)
W
warn() (LineIterator method)
Warning (MolecularOrbitals attribute)
with_traceback() (FileFormatError method)
(FileFormatWarning method)
write_input() (in module iodata.api)
(in module iodata.inputs.gaussian)
(in module iodata.inputs.orca)
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