IOData
Installation
Getting Started
Supported File Formats
Basis set conventions
IOData Changelog
Acknowledgments
Contributing
iodata
IOData
»
Index
Index
_
|
A
|
B
|
C
|
D
|
E
|
F
|
G
|
I
|
K
|
L
|
M
|
N
|
O
|
P
|
R
|
S
|
T
|
V
|
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)
atcorenums() (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)
charge() (IOData property)
check_dm() (in module iodata.utils)
check_orthonormal() (in module iodata.test.common)
coeffs (MolecularOrbitals attribute)
,
[1]
(Shell attribute)
,
[1]
coeffsa() (MolecularOrbitals property)
coeffsb() (MolecularOrbitals property)
compare_mols() (in module iodata.test.common)
compute_1rdm() (in module iodata.test.common)
compute_mulliken_charges() (in module iodata.test.common)
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)
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.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.gaussianlog
module
iodata.formats.gromacs
module
iodata.formats.locpot
module
iodata.formats.mol2
module
iodata.formats.molden
module
iodata.formats.molekel
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.iodata
module
iodata.orbitals
module
iodata.overlap
module
iodata.overlap_cartpure
module
iodata.periodic
module
iodata.test
module
iodata.test.common
module
iodata.test.data
module
iodata.utils
module
iodata.version
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_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.gaussianlog)
(in module iodata.formats.gromacs)
(in module iodata.formats.locpot)
(in module iodata.formats.mol2)
(in module iodata.formats.molden)
(in module iodata.formats.molekel)
(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_one_warning() (in module iodata.test.common)
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.gaussianlog
iodata.formats.gromacs
iodata.formats.locpot
iodata.formats.mol2
iodata.formats.molden
iodata.formats.molekel
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.iodata
iodata.orbitals
iodata.overlap
iodata.overlap_cartpure
iodata.periodic
iodata.test
iodata.test.common
iodata.test.data
iodata.utils
iodata.version
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)
nelec() (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)
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)
spinpol() (IOData property)
(MolecularOrbitals property)
strerror (FileFormatError attribute)
T
title (IOData attribute)
,
[1]
truncated_file() (in module iodata.test.common)
two_ints (IOData attribute)
,
[1]
two_rdms (IOData attribute)
,
[1]
V
validate_shape() (in module iodata.attrutils)
volume() (in module iodata.utils)
W
warn() (LineIterator method)
Warning (MolecularOrbitals attribute)
with_traceback() (FileFormatError method)
(FileFormatWarning method)