Index

_

__contains__() (opan.const.EnumIterMeta method) __init__() (opan.output.OrcaOutput method) (opan.vpt2.repo.OpanAnharmRepo method) __iter__() (opan.const.EnumIterMeta method)

__str__() (opan.error.OpanError method) _load() (opan.grad.OrcaEngrad method) (opan.hess.OrcaHess method)

A

ACTUAL (opan.output.OrcaOutput.SPINCONT attribute) ANG_PER_BOHR (opan.const.PHYS attribute) ANGFREQ_ATOMIC (opan.const.EnumUnitsRotConst attribute) ANGFREQ_SECS (opan.const.EnumUnitsRotConst attribute) angle_iter() (opan.xyz.OpanXYZ method) angle_single() (opan.xyz.OpanXYZ method) AnharmError arraysqueeze (class in opan.utils.decorate) assert_npfloatarray() (in module opan.utils.base) ASYMM (opan.const.EnumTopType attribute) AT_BLOCK (opan.error.HessError attribute)

at_block (opan.hess.OrcaHess.Pat attribute) at_line (opan.hess.OrcaHess.Pat attribute) atblock (opan.grad.OrcaEngrad.Pat attribute) atline (opan.grad.OrcaEngrad.Pat attribute) ATOM (opan.const.EnumTopType attribute) atom_masses (opan.hess.OrcaHess attribute) atom_num (in module opan.const) atom_sym (in module opan.const) atom_syms (opan.grad.OrcaEngrad attribute) (opan.hess.OrcaHess attribute) (opan.xyz.OpanXYZ attribute) ATOMS (opan.const.EnumAnharmRepoParam attribute) (opan.const.EnumCheckGeomMismatch attribute)

B

BAD_GEOM (opan.error.InertiaError attribute) BADATOM (opan.error.GradError attribute) (opan.error.HessError attribute) BADGEOM (opan.error.GradError attribute) (opan.error.HessError attribute) BADGRAD (opan.error.GradError attribute)

BADHESS (opan.error.HessError attribute) BLOCK (opan.output.OrcaOutput.THERMO attribute) BY_ATOM (opan.const.EnumMassPertType attribute) BY_COORD (opan.const.EnumMassPertType attribute)

C

check_geom() (in module opan.utils.base) (opan.grad.SuperOpanGrad method) (opan.hess.SuperOpanHess method) CIC (class in opan.const) completed (opan.output.OrcaOutput attribute) converged (opan.output.OrcaOutput attribute) COORDS (opan.const.EnumCheckGeomMismatch attribute) ctr_geom() (in module opan.utils.inertia)

CTR_MASS (opan.const.EnumAnharmRepoParam attribute) ctr_mass() (in module opan.utils.inertia) CYCFREQ_ATOMIC (opan.const.EnumUnitsRotConst attribute) CYCFREQ_HZ (opan.const.EnumUnitsRotConst attribute) CYCFREQ_MHZ (opan.const.EnumUnitsRotConst attribute)

D

D3 (opan.output.OrcaOutput.EN attribute) DATA (opan.error.RepoError attribute) DEF (class in opan.const) delta_fxn() (in module opan.utils.base) descs (opan.xyz.OpanXYZ attribute) DEV (opan.output.OrcaOutput.SPINCONT attribute) DIHED (opan.error.XYZError attribute) dihed_iter() (opan.xyz.OpanXYZ method) dihed_single() (opan.xyz.OpanXYZ method)

DIMENSION (opan.const.EnumCheckGeomMismatch attribute) DIPDER_BLOCK (opan.error.HessError attribute) dipder_block (opan.hess.OrcaHess.Pat attribute) dipder_line (opan.hess.OrcaHess.Pat attribute) dipders (opan.hess.OrcaHess attribute) displ_iter() (opan.xyz.OpanXYZ method) displ_single() (opan.xyz.OpanXYZ method) dist_iter() (opan.xyz.OpanXYZ method) dist_single() (opan.xyz.OpanXYZ method)

E

E_EL (opan.output.OrcaOutput.THERMO attribute) E_ROT (opan.output.OrcaOutput.THERMO attribute) E_TRANS (opan.output.OrcaOutput.THERMO attribute) E_VIB (opan.output.OrcaOutput.THERMO attribute) E_ZPE (opan.output.OrcaOutput.THERMO attribute) EIGVAL_BLOCK (opan.error.HessError attribute) eigvals_block (opan.hess.OrcaHess.Pat attribute) eigvals_line (opan.hess.OrcaHess.Pat attribute) EIGVEC_BLOCK (opan.error.HessError attribute) eigvecs_block (opan.hess.OrcaHess.Pat attribute) eigvecs_line (opan.hess.OrcaHess.Pat attribute) eigvecs_sec (opan.hess.OrcaHess.Pat attribute) en (opan.output.OrcaOutput attribute) en_last() (opan.output.OrcaOutput method)

ENERGY (opan.const.EnumAnharmRepoData attribute) (opan.error.GradError attribute) (opan.error.HessError attribute) energy (opan.grad.OrcaEngrad attribute) (opan.grad.OrcaEngrad.Pat attribute) (opan.hess.OrcaHess attribute) (opan.hess.OrcaHess.Pat attribute) EnumAnharmRepoData (class in opan.const) EnumAnharmRepoParam (class in opan.const) EnumCheckGeomMismatch (class in opan.const) EnumDispDirection (class in opan.const) EnumFileType (class in opan.const) EnumIterMeta (class in opan.const) EnumMassPertType (class in opan.const) EnumSoftware (class in opan.const) EnumTopType (class in opan.const) EnumUnitsRotConst (class in opan.const) EQUAL_MOMENT_TOL (opan.const.PRM attribute) execute_orca() (in module opan.utils.execute)

F

FILE_EXTS (opan.const.DEF attribute) FREQ_BLOCK (opan.error.HessError attribute) freq_block (opan.hess.OrcaHess.Pat attribute)

freq_line (opan.hess.OrcaHess.Pat attribute) freqs (opan.hess.OrcaHess attribute)

G

GCP (opan.output.OrcaOutput.EN attribute) GEOM (opan.const.EnumAnharmRepoData attribute) geom (opan.grad.OrcaEngrad attribute) (opan.hess.OrcaHess attribute) geom_iter() (opan.xyz.OpanXYZ method) geom_single() (opan.xyz.OpanXYZ method) GEOMBLOCK (opan.error.GradError attribute) geoms (opan.xyz.OpanXYZ attribute)

GRAD (opan.const.EnumAnharmRepoData attribute) (opan.const.EnumFileType attribute) GRAD_COORD_MATCH_TOL (opan.const.DEF attribute) GRADBLOCK (opan.error.GradError attribute) gradblock (opan.grad.OrcaEngrad.Pat attribute) GradError gradient (opan.grad.OrcaEngrad attribute) GROUP (opan.error.RepoError attribute)

H

H_IG (opan.output.OrcaOutput.THERMO attribute) HESS (opan.const.EnumAnharmRepoData attribute) (opan.const.EnumFileType attribute) hess (opan.hess.OrcaHess attribute) HESS_BLOCK (opan.error.HessError attribute) hess_block (opan.hess.OrcaHess.Pat attribute) HESS_COORD_MATCH_TOL (opan.const.DEF attribute)

HESS_IR_MATCH_TOL (opan.const.DEF attribute) hess_line (opan.hess.OrcaHess.Pat attribute) hess_path (opan.hess.OrcaHess attribute) hess_sec (opan.hess.OrcaHess.Pat attribute) HessError

I

IDEAL (opan.output.OrcaOutput.SPINCONT attribute) in_str (opan.grad.OrcaEngrad attribute) (opan.hess.OrcaHess attribute) (opan.xyz.OpanXYZ attribute) INCREMENT (opan.const.EnumAnharmRepoParam attribute) inertia_tensor() (in module opan.utils.inertia) InertiaError infty (in module opan.const) INPUTFILE (opan.const.EnumFileType attribute)

INV_INERTIA (opan.const.EnumUnitsRotConst attribute) IR_BLOCK (opan.error.HessError attribute) ir_block (opan.hess.OrcaHess.Pat attribute) ir_comps (opan.hess.OrcaHess attribute) ir_line (opan.hess.OrcaHess.Pat attribute) ir_mags (opan.hess.OrcaHess attribute) iterable() (in module opan.utils.base)

J

JOB_BLOCK (opan.error.HessError attribute) joblist (opan.hess.OrcaHess attribute)

jobs_block (opan.hess.OrcaHess.Pat attribute) jobs_line (opan.hess.OrcaHess.Pat attribute)

L

LIGHT_SPEED (opan.const.PHYS attribute) LINEAR (opan.const.EnumTopType attribute)

LOAD_DATA_FLAG (opan.xyz.OpanXYZ attribute)

M

make_timestamp() (in module opan.utils.base) MASS_PERT_MAG (opan.const.DEF attribute) MAX_ATOMIC_NUM (opan.const.CIC attribute) MAX_SANE_DIPDER (opan.const.PRM attribute) ME_PER_AMU (opan.const.PHYS attribute) MIN_ATOMIC_NUM (opan.const.CIC attribute) modes (opan.hess.OrcaHess attribute)

MODES_BLOCK (opan.error.HessError attribute) modes_block (opan.hess.OrcaHess.Pat attribute) modes_line (opan.hess.OrcaHess.Pat attribute) modes_sec (opan.hess.OrcaHess.Pat attribute) msg (opan.error.OpanError attribute) mwh_eigvals (opan.hess.OrcaHess attribute) mwh_eigvecs (opan.hess.OrcaHess attribute)

N

NEG_MOMENT (opan.error.InertiaError attribute) NEGATIVE (opan.const.EnumDispDirection attribute) NO_DISP (opan.const.EnumDispDirection attribute) NO_PERTURB (opan.const.EnumMassPertType attribute) NON_PARALLEL_TOL (opan.const.PRM attribute) NONPRL (opan.error.VectorError attribute) (opan.error.XYZError attribute)

NOTFOUND (opan.error.SymmError attribute) num_atoms (opan.xyz.OpanXYZ attribute) num_ats (opan.grad.OrcaEngrad attribute) (opan.hess.OrcaHess attribute) num_geoms (opan.xyz.OpanXYZ attribute) NUMATS (opan.error.GradError attribute) numats (opan.grad.OrcaEngrad.Pat attribute)

O

OCC (opan.output.OrcaOutput.EN attribute) opan.const (module) opan.error (module) opan.grad (module) opan.hess (module) opan.output (module) opan.utils (module) opan.utils.decorate (module) opan.utils.execute (module) opan.utils.inertia (module) opan.utils.symm (module) opan.utils.vector (module) opan.vpt2 (module) opan.vpt2.repo (module) opan.xyz (module) OpanAnharmRepo (class in opan.vpt2.repo) OpanEnum (class in opan.const) OpanError OpanVPT2 (class in opan.vpt2.base)

OpanXYZ (class in opan.xyz) optimized (opan.output.OrcaOutput attribute) ORCA (opan.const.EnumSoftware attribute) OrcaEngrad (class in opan.grad) OrcaEngrad.Pat (class in opan.grad) OrcaHess (class in opan.hess) OrcaHess.Pat (class in opan.hess) OrcaOutput (class in opan.output) OrcaOutput.EN (class in opan.output) OrcaOutput.SPINCONT (class in opan.output) OrcaOutput.THERMO (class in opan.output) ortho_basis() (in module opan.utils.vector) ORTHONORM (opan.error.VectorError attribute) orthonorm_check() (in module opan.utils.vector) ORTHONORM_TOL (opan.const.DEF attribute) OUTPUT (opan.const.EnumFileType attribute) OutputError OVERWRITE (opan.error.GradError attribute) (opan.error.HessError attribute) (opan.error.XYZError attribute)

P

p_coords (opan.xyz.OpanXYZ attribute) p_en (opan.output.OrcaOutput attribute) p_geom (opan.xyz.OpanXYZ attribute) p_spincont (opan.output.OrcaOutput attribute) p_thermo (opan.output.OrcaOutput attribute) pack_tups() (in module opan.utils.base) parallel_check() (in module opan.utils.vector) PERT_MODE (opan.const.EnumAnharmRepoParam attribute) PERT_VEC (opan.const.EnumAnharmRepoParam attribute) PHYS (class in opan.const) PLANCK (opan.const.PHYS attribute)

PLANCK_BAR (opan.const.PHYS attribute) POLDER_BLOCK (opan.error.HessError attribute) polder_block (opan.hess.OrcaHess.Pat attribute) polder_line (opan.hess.OrcaHess.Pat attribute) polders (opan.hess.OrcaHess attribute) POSITIVE (opan.const.EnumDispDirection attribute) PRESS (opan.output.OrcaOutput.THERMO attribute) principals() (in module opan.utils.inertia) PRM (class in opan.const) proj() (in module opan.utils.vector)

Q

QROT (opan.output.OrcaOutput.THERMO attribute)

R

raman_acts (opan.hess.OrcaHess attribute) RAMAN_BLOCK (opan.error.HessError attribute) raman_block (opan.hess.OrcaHess.Pat attribute) raman_depols (opan.hess.OrcaHess attribute) raman_line (opan.hess.OrcaHess.Pat attribute) REF_MASSES (opan.const.EnumAnharmRepoParam attribute)

rej() (in module opan.utils.vector) REPO (opan.error.AnharmError attribute) RepoError RFC RFC 2119 rot_const (opan.const.UNITS attribute) rot_consts() (in module opan.utils.inertia)

S

safe_cast() (in module opan.utils.base) SCFFINAL (opan.output.OrcaOutput.EN attribute) SCFFINALOCC (opan.output.OrcaOutput.EN attribute) SCFOCC (opan.output.OrcaOutput.EN attribute) SEC_PER_TA (opan.const.PHYS attribute) SPHERICAL (opan.const.EnumTopType attribute) spincont (opan.output.OrcaOutput attribute) src (opan.error.OpanError attribute)

src_path (opan.output.OrcaOutput attribute) STATUS (opan.error.AnharmError attribute) (opan.error.RepoError attribute) subclass_name (opan.error.OpanError attribute) SuperOpanGrad (class in opan.grad) SuperOpanHess (class in opan.hess) SYMM_OBL (opan.const.EnumTopType attribute) SYMM_PROL (opan.const.EnumTopType attribute) SymmError

T

tc (opan.error.OpanError attribute) TEMP (opan.error.HessError attribute) temp (opan.hess.OrcaHess attribute) (opan.hess.OrcaHess.Pat attribute) TEMP (opan.output.OrcaOutput.THERMO attribute) template_subst() (in module opan.utils.base) thermo (opan.output.OrcaOutput attribute)

thermo_block (opan.output.OrcaOutput attribute) TOP_TYPE (opan.error.InertiaError attribute) TS_EL (opan.output.OrcaOutput.THERMO attribute) TS_TRANS (opan.output.OrcaOutput.THERMO attribute) TS_VIB (opan.output.OrcaOutput.THERMO attribute)

U

UNITS (class in opan.const)

V

vec_angle() (in module opan.utils.vector)

VectorError

W

WAVENUM_ATOMIC (opan.const.EnumUnitsRotConst attribute)

WAVENUM_CM (opan.const.EnumUnitsRotConst attribute)

X

XYZ (opan.const.EnumFileType attribute) XYZ_COORD_MATCH_TOL (opan.const.DEF attribute) XYZ_path (opan.xyz.OpanXYZ attribute)

XYZError XYZFILE (opan.error.XYZError attribute)

Z

ZERO_MOMENT_TOL (opan.const.PRM attribute)

ZERO_VEC_TOL (opan.const.PRM attribute)