Index

_

__init__() (pymolpro.ASEMolpro method) (pymolpro.Database method) (pymolpro.database.Database method) (pymolpro.molpro_input.InputSpecification method) (pymolpro.molpro_input.JobStep method) (pymolpro.Orbital method) (pymolpro.Project method) (pymolpro.Tuple method)

A

add_molecule() (pymolpro.Database method) (pymolpro.database.Database method) add_reaction() (pymolpro.Database method) (pymolpro.database.Database method) add_reference() (pymolpro.Database method) (pymolpro.database.Database method) add_subset() (pymolpro.Database method) (pymolpro.database.Database method)

analyse() (in module pymolpro.database) ansatz (pymolpro.molpro_input.InputSpecification property) (pymolpro.Project property) ASEMolpro (class in pymolpro) attribute() (pymolpro.Orbital method) axes (pymolpro.Orbital property) (pymolpro.Pair property) AxesXml (class in pymolpro.node_xml)

B

basis (pymolpro.Database attribute) (pymolpro.database.Database attribute) basis_extrapolate() (in module pymolpro.database) basis_hamiltonian (pymolpro.molpro_input.InputSpecification property)

basis_quality (pymolpro.molpro_input.InputSpecification property) basis_registry() (pymolpro.Project method) BasisSetXml (class in pymolpro.node_xml) builtins (pymolpro.Project attribute)

C

calculate() (pymolpro.ASEMolpro method) calculate_reaction_energies() (pymolpro.Database method) (pymolpro.database.Database method) canonicalise() (in module pymolpro.molpro_input) centroid (pymolpro.Orbital attribute) clean() (pymolpro.ASEMolpro method) clear() (pymolpro.molpro_input.InputSpecification method) CmlAtomXml (class in pymolpro.node_xml)

CmlMoleculeXml (class in pymolpro.node_xml) command (pymolpro.molpro_input.JobStep attribute) commandify_method() (pymolpro.Project method) copy() (pymolpro.Database method) (pymolpro.database.Database method) (pymolpro.molpro_input.InputSpecification method) CubeXml (class in pymolpro.node_xml) cubical_grid() (in module pymolpro.grid)

D

Database (class in pymolpro) (class in pymolpro.database) DateXml (class in pymolpro.node_xml) default_instance() (pymolpro.molpro_input.InputSpecification class method) density_functional (pymolpro.molpro_input.InputSpecification property) description (pymolpro.Database attribute) (pymolpro.database.Database attribute)

DiagnosticsXml (class in pymolpro.node_xml) DimensionsXml (class in pymolpro.node_xml) directives (pymolpro.molpro_input.JobStep attribute) dump() (pymolpro.Database method) (pymolpro.database.Database method) (pymolpro.molpro_input.JobStep method)

E

element_to_dict() (in module pymolpro) energies() (pymolpro.Project method) energy (pymolpro.Orbital attribute) (pymolpro.Tuple attribute) energy() (pymolpro.Project method)

equivalent() (in module pymolpro.molpro_input) errors() (pymolpro.Project method) evaluate() (pymolpro.Orbital method) evaluateBasis() (in module pymolpro.grid) evaluateOrbitals() (in module pymolpro.grid) (pymolpro.Project method)

F

failed (pymolpro.Database attribute) (pymolpro.database.Database attribute)

FieldXml (class in pymolpro.node_xml) fromkeys() (pymolpro.molpro_input.InputSpecification class method)

G

geometries() (pymolpro.Project method) geometry() (pymolpro.Project method)

get() (pymolpro.molpro_input.InputSpecification method) gradient() (pymolpro.Project method) grid() (pymolpro.Orbital method)

H

hamiltonians() (in module pymolpro.molpro_input)

I

ID (pymolpro.Orbital property) implemented_properties (pymolpro.ASEMolpro attribute) input() (pymolpro.Project method) input_from_output() (pymolpro.Project method)

input_specification (pymolpro.Database attribute) (pymolpro.database.Database attribute) InputSpecification (class in pymolpro.molpro_input) InputXml (class in pymolpro.node_xml) items() (pymolpro.molpro_input.InputSpecification method)

J

job_steps (pymolpro.molpro_input.InputSpecification property) job_types() (in module pymolpro.molpro_input)

JobStep (class in pymolpro.molpro_input) JobstepXml (class in pymolpro.node_xml)

K

keys() (pymolpro.molpro_input.InputSpecification method)

kinetic_energy (pymolpro.Orbital property)

L

LicenceXml (class in pymolpro.node_xml) load() (in module pymolpro.database) (pymolpro.Database method) (pymolpro.database.Database method) (pymolpro.molpro_input.JobStep method)

local_molpro_root (pymolpro.Project property) local_orbital_axes (pymolpro.Pair property) local_orbital_types() (in module pymolpro.molpro_input) local_second_moments (pymolpro.Orbital property)

M

MachineXml (class in pymolpro.node_xml) method (pymolpro.Database attribute) (pymolpro.database.Database attribute) (pymolpro.molpro_input.InputSpecification property) method_options (pymolpro.molpro_input.InputSpecification property) module pymolpro pymolpro.database pymolpro.grid pymolpro.molpro_input pymolpro.node_xml

molecule() (pymolpro.Project method) molecule_energies (pymolpro.Database attribute) (pymolpro.database.Database attribute) molecules (pymolpro.Database attribute) (pymolpro.database.Database attribute) MoleculeXml (class in pymolpro.node_xml) molpro_input() (pymolpro.molpro_input.InputSpecification method)

N

no_errors() (in module pymolpro)

NormalCoordinateXml (class in pymolpro.node_xml)

O

occupation (pymolpro.Orbital attribute) open_shell_electrons (pymolpro.molpro_input.InputSpecification property) options (pymolpro.molpro_input.JobStep attribute) Orbital (class in pymolpro) orbitals (pymolpro.Tuple attribute) orbitals() (pymolpro.Project method)

orbitals_old() (pymolpro.Project method) orbitals_to_molden() (pymolpro.Project method) orbitals_to_trexio() (pymolpro.Project method) OrbitalsXml (class in pymolpro.node_xml) OrbitalXml (class in pymolpro.node_xml) orientation_options() (in module pymolpro.molpro_input) OriginXml (class in pymolpro.node_xml)

P

Pair (class in pymolpro) pairs() (pymolpro.Project method) ParallelXml (class in pymolpro.node_xml) parse() (pymolpro.molpro_input.InputSpecification method) parse_ansatz() (pymolpro.Project method) PlatformXml (class in pymolpro.node_xml) PlotXml (class in pymolpro.node_xml) polish() (pymolpro.molpro_input.InputSpecification method) pop() (pymolpro.molpro_input.InputSpecification method) popitem() (pymolpro.molpro_input.InputSpecification method) preamble (pymolpro.Database attribute) (pymolpro.database.Database attribute) procedures_registry() (in module pymolpro.molpro_input) (pymolpro.Project method) Project (class in pymolpro) project_directory (pymolpro.Database attribute) (pymolpro.database.Database attribute)

projects (pymolpro.Database attribute) (pymolpro.database.Database attribute) properties() (pymolpro.Project method) properties_old() (pymolpro.Project method) property() (pymolpro.Project method) PropertyXml (class in pymolpro.node_xml) pymolpro module pymolpro.database module pymolpro.grid module pymolpro.molpro_input module pymolpro.node_xml module

R

reaction_energies (pymolpro.Database attribute) (pymolpro.database.Database attribute) reactions (pymolpro.Database attribute) (pymolpro.database.Database attribute)

references (pymolpro.Database attribute) (pymolpro.database.Database attribute) registry() (pymolpro.Project method) run() (in module pymolpro.database) run_local_molpro() (pymolpro.Project method)

S

second_moment_eigenvalues (pymolpro.Orbital attribute) set_job_step() (pymolpro.molpro_input.InputSpecification method) set_job_type() (pymolpro.molpro_input.InputSpecification method) setdefault() (pymolpro.molpro_input.InputSpecification method) Single (class in pymolpro) singles() (pymolpro.Project method) spherical_grid() (in module pymolpro.grid)

spins (pymolpro.Tuple attribute) StepXml (class in pymolpro.node_xml) subset() (pymolpro.Database method) (pymolpro.database.Database method) subsets (pymolpro.Database attribute) (pymolpro.database.Database attribute) supported_methods() (in module pymolpro.molpro_input) symmetry_commands() (in module pymolpro.molpro_input)

T

tag_to_name() (in module pymolpro.node_xml)

Tuple (class in pymolpro)

U

units (in module pymolpro.database)

update() (pymolpro.molpro_input.InputSpecification method)

V

validate() (pymolpro.molpro_input.InputSpecification method) values() (pymolpro.molpro_input.InputSpecification method) variable() (pymolpro.Project method) variables() (pymolpro.Project method)

VariablesXml (class in pymolpro.node_xml) VariableXml (class in pymolpro.node_xml) VersionXml (class in pymolpro.node_xml) vibrations (pymolpro.Project property) VibrationsXml (class in pymolpro.node_xml)

W

with_defaults (pymolpro.molpro_input.InputSpecification property)

without_defaults (pymolpro.molpro_input.InputSpecification property)

X

xyz() (pymolpro.Project method)

xyz_to_zmat() (in module pymolpro) xyzs() (pymolpro.Project method)