Python Library Documentation: module PsiMod
NAME
PsiMod
FILE
(built-in)
CLASSES
Boost.Python.enum(__builtin__.int)
DiagonalizeOrder
PsiReturnType
Boost.Python.instance(__builtin__.object)
Arguments
BasisSet
BasisSetParser
Gaussian94BasisSetParser
CdSalcList
Checkpoint
DFChargeFitter
Dimension
Dispersion
Environment
ExternalPotential
FittingMetric
Functional
GridProp
IO
IOManager
IntVector
Matrix
MatrixFactory
MintsHelper
MoldenWriter
Molecule
MultipoleSymmetry
NBOWriter
OEProp
OrbitalSpace
PetiteList
PointGroup
Process
PseudoTrial
SOBasisSet
SuperFunctional
SymmetryOperation
Vector
Vector3
View
Wavefunction
HF
RHF(HF, Wavefunction)
matrix_vector
class Arguments(Boost.Python.instance)
| Method resolution order:
| Arguments
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __getitem__(...)
| __getitem__( (Arguments)arg1, (int)arg2) -> str :
| docstring
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 56
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class BasisSet(Boost.Python.instance)
| docstring
|
| Method resolution order:
| BasisSet
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __add__(...)
| __add__( (BasisSet)arg1, (BasisSet)arg2) -> object
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| max_am(...)
| max_am( (BasisSet)arg1) -> int :
| docstring
|
| nao(...)
| nao( (BasisSet)arg1) -> int :
| docstring
|
| nbf(...)
| nbf( (BasisSet)arg1) -> int :
| docstring
|
| nprimitive(...)
| nprimitive( (BasisSet)arg1) -> int :
| docstring
|
| nshell(...)
| nshell( (BasisSet)arg1) -> int :
| docstring
|
| print_detail_out(...)
| print_detail_out( (BasisSet)arg1) -> None :
| docstring
|
| print_out(...)
| print_out( (BasisSet)arg1) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| construct(...)
| construct( (BasisSetParser)arg1, (Molecule)arg2, (str)arg3) -> BasisSet :
| docstring
|
| make_filename(...)
| make_filename( (str)arg1) -> str :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class BasisSetParser(Boost.Python.instance)
| docstring
|
| Method resolution order:
| BasisSetParser
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class CdSalcList(Boost.Python.instance)
| docstring
|
| Method resolution order:
| CdSalcList
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| matrix(...)
| matrix( (CdSalcList)arg1) -> Matrix :
| docstring
|
| print_out(...)
| print_out( (CdSalcList)arg1) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Checkpoint(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Checkpoint
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (IO)arg2, (int)arg3) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| shared_object(...)
| shared_object() -> Checkpoint :
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| disp
| docstring
|
| e_t
| docstring
|
| eccsd
| docstring
|
| ecorr
| docstring
|
| efzc
| docstring
|
| emp2
| docstring
|
| enuc
| docstring
|
| eref
| docstring
|
| escf
| docstring
|
| etot
| docstring
|
| label
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class DFChargeFitter(Boost.Python.instance)
| docstring
|
| Method resolution order:
| DFChargeFitter
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| d(...)
| d( (DFChargeFitter)arg1) -> Vector :
| docstring
|
| fit(...)
| fit( (DFChargeFitter)arg1) -> Vector :
| docstring
|
| setAuxiliary(...)
| setAuxiliary( (DFChargeFitter)arg1, (BasisSet)arg2) -> None :
| docstring
|
| setD(...)
| setD( (DFChargeFitter)arg1, (Matrix)arg2) -> None :
| docstring
|
| setPrimary(...)
| setPrimary( (DFChargeFitter)arg1, (BasisSet)arg2) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class DiagonalizeOrder(Boost.Python.enum)
| docstring
|
| Method resolution order:
| DiagonalizeOrder
| Boost.Python.enum
| __builtin__.int
| __builtin__.object
|
| Data and other attributes defined here:
|
| Ascending = PsiMod.DiagonalizeOrder.Ascending
|
| Descending = PsiMod.DiagonalizeOrder.Descending
|
| names = {'Ascending': PsiMod.DiagonalizeOrder.Ascending, 'Descending':...
|
| values = {1: PsiMod.DiagonalizeOrder.Ascending, 3: PsiMod.DiagonalizeO...
|
| ----------------------------------------------------------------------
| Methods inherited from Boost.Python.enum:
|
| __repr__(...)
| x.__repr__() <==> repr(x)
|
| __str__(...)
| x.__str__() <==> str(x)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.enum:
|
| name
|
| ----------------------------------------------------------------------
| Methods inherited from __builtin__.int:
|
| __abs__(...)
| x.__abs__() <==> abs(x)
|
| __add__(...)
| x.__add__(y) <==> x+y
|
| __and__(...)
| x.__and__(y) <==> x&y
|
| __cmp__(...)
| x.__cmp__(y) <==> cmp(x,y)
|
| __coerce__(...)
| x.__coerce__(y) <==> coerce(x, y)
|
| __div__(...)
| x.__div__(y) <==> x/y
|
| __divmod__(...)
| x.__divmod__(y) <==> divmod(x, y)
|
| __float__(...)
| x.__float__() <==> float(x)
|
| __floordiv__(...)
| x.__floordiv__(y) <==> x//y
|
| __format__(...)
|
| __getattribute__(...)
| x.__getattribute__('name') <==> x.name
|
| __getnewargs__(...)
|
| __hash__(...)
| x.__hash__() <==> hash(x)
|
| __hex__(...)
| x.__hex__() <==> hex(x)
|
| __index__(...)
| x[y:z] <==> x[y.__index__():z.__index__()]
|
| __int__(...)
| x.__int__() <==> int(x)
|
| __invert__(...)
| x.__invert__() <==> ~x
|
| __long__(...)
| x.__long__() <==> long(x)
|
| __lshift__(...)
| x.__lshift__(y) <==> x<<y
|
| __mod__(...)
| x.__mod__(y) <==> x%y
|
| __mul__(...)
| x.__mul__(y) <==> x*y
|
| __neg__(...)
| x.__neg__() <==> -x
|
| __nonzero__(...)
| x.__nonzero__() <==> x != 0
|
| __oct__(...)
| x.__oct__() <==> oct(x)
|
| __or__(...)
| x.__or__(y) <==> x|y
|
| __pos__(...)
| x.__pos__() <==> +x
|
| __pow__(...)
| x.__pow__(y[, z]) <==> pow(x, y[, z])
|
| __radd__(...)
| x.__radd__(y) <==> y+x
|
| __rand__(...)
| x.__rand__(y) <==> y&x
|
| __rdiv__(...)
| x.__rdiv__(y) <==> y/x
|
| __rdivmod__(...)
| x.__rdivmod__(y) <==> divmod(y, x)
|
| __rfloordiv__(...)
| x.__rfloordiv__(y) <==> y//x
|
| __rlshift__(...)
| x.__rlshift__(y) <==> y<<x
|
| __rmod__(...)
| x.__rmod__(y) <==> y%x
|
| __rmul__(...)
| x.__rmul__(y) <==> y*x
|
| __ror__(...)
| x.__ror__(y) <==> y|x
|
| __rpow__(...)
| y.__rpow__(x[, z]) <==> pow(x, y[, z])
|
| __rrshift__(...)
| x.__rrshift__(y) <==> y>>x
|
| __rshift__(...)
| x.__rshift__(y) <==> x>>y
|
| __rsub__(...)
| x.__rsub__(y) <==> y-x
|
| __rtruediv__(...)
| x.__rtruediv__(y) <==> y/x
|
| __rxor__(...)
| x.__rxor__(y) <==> y^x
|
| __sub__(...)
| x.__sub__(y) <==> x-y
|
| __truediv__(...)
| x.__truediv__(y) <==> x/y
|
| __trunc__(...)
| Truncating an Integral returns itself.
|
| __xor__(...)
| x.__xor__(y) <==> x^y
|
| bit_length(...)
| int.bit_length() -> int
|
| Number of bits necessary to represent self in binary.
| >>> bin(37)
| '0b100101'
| >>> (37).bit_length()
| 6
|
| conjugate(...)
| Returns self, the complex conjugate of any int.
|
| ----------------------------------------------------------------------
| Data descriptors inherited from __builtin__.int:
|
| denominator
| the denominator of a rational number in lowest terms
|
| imag
| the imaginary part of a complex number
|
| numerator
| the numerator of a rational number in lowest terms
|
| real
| the real part of a complex number
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from __builtin__.int:
|
| __new__ = <built-in method __new__ of type object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Dimension(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Dimension
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __getitem__(...)
| __getitem__( (Dimension)arg1, (int)arg2) -> int :
| docstring
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __init__( (object)arg1, (int)arg2) -> None
|
| __init__( (object)arg1, (int)arg2, (str)arg3) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| __setitem__(...)
| __setitem__( (Dimension)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| init(...)
| init( (Dimension)arg1, (str)arg2, (int)arg3) -> None :
| docstring
|
| n(...)
| n( (Dimension)arg1) -> int :
| docstring
|
| name(...)
| name( (Dimension)arg1) -> str :
| docstring
|
| set_name(...)
| set_name( (Dimension)arg1, (str)arg2) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 40
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Dispersion(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Dispersion
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| citation(...)
| citation( (Dispersion)arg1) -> str :
| docstring
|
| compute_energy(...)
| compute_energy( (Dispersion)arg1, (Molecule)arg2) -> float :
| docstring
|
| compute_gradient(...)
| compute_gradient( (Dispersion)arg1, (Molecule)arg2) -> Matrix :
| docstring
|
| compute_hessian(...)
| compute_hessian( (Dispersion)arg1, (Molecule)arg2) -> Matrix :
| docstring
|
| description(...)
| description( (Dispersion)arg1) -> str :
| docstring
|
| name(...)
| name( (Dispersion)arg1) -> str :
| docstring
|
| print_energy(...)
| print_energy( (Dispersion)arg1, (Molecule)arg2) -> str :
| docstring
|
| print_gradient(...)
| print_gradient( (Dispersion)arg1, (Molecule)arg2) -> str :
| docstring
|
| print_hessian(...)
| print_hessian( (Dispersion)arg1, (Molecule)arg2) -> str :
| docstring
|
| print_out(...)
| print_out( (Dispersion)arg1) -> None :
| docstring
|
| set_citation(...)
| set_citation( (Dispersion)arg1, (str)arg2) -> None :
| docstring
|
| set_description(...)
| set_description( (Dispersion)arg1, (str)arg2) -> None :
| docstring
|
| set_name(...)
| set_name( (Dispersion)arg1, (str)arg2) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| build(...)
| build( (str)arg1, (float)arg2) -> Dispersion :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Environment(Boost.Python.instance)
| Method resolution order:
| Environment
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __getitem__(...)
| __getitem__( (Environment)arg1, (str)arg2) -> str :
| docstring
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 368
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class ExternalPotential(Boost.Python.instance)
| docstring
|
| Method resolution order:
| ExternalPotential
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| addBasis(...)
| addBasis( (ExternalPotential)arg1, (BasisSet)arg2, (Vector)arg3) -> None :
| docstring
|
| addCharge(...)
| addCharge( (ExternalPotential)arg1, (float)arg2, (float)arg3, (float)arg4, (float)arg5) -> None :
| docstring
|
| clear(...)
| clear( (ExternalPotential)arg1) -> None :
| docstring
|
| computePotentialMatrix(...)
| computePotentialMatrix( (ExternalPotential)arg1, (BasisSet)arg2) -> Matrix :
| docstring
|
| print_out(...)
| print_out( (ExternalPotential)arg1) -> None :
| docstring
|
| setName(...)
| setName( (ExternalPotential)arg1, (str)arg2) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class FittingMetric(Boost.Python.instance)
| docstring
|
| Method resolution order:
| FittingMetric
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| form_QR_inverse(...)
| form_QR_inverse( (FittingMetric)arg1, (float)arg2) -> None :
| docstring
|
| form_cholesky_inverse(...)
| form_cholesky_inverse( (FittingMetric)arg1) -> None :
| docstring
|
| form_eig_inverse(...)
| form_eig_inverse( (FittingMetric)arg1, (float)arg2) -> None :
| docstring
|
| form_fitting_metric(...)
| form_fitting_metric( (FittingMetric)arg1) -> None :
| docstring
|
| form_full_inverse(...)
| form_full_inverse( (FittingMetric)arg1) -> None :
| docstring
|
| get_algorithm(...)
| get_algorithm( (FittingMetric)arg1) -> str :
| docstring
|
| get_metric(...)
| get_metric( (FittingMetric)arg1) -> Matrix :
| docstring
|
| get_pivots(...)
| get_pivots( (FittingMetric)arg1) -> IntVector :
| docstring
|
| get_reverse_pivots(...)
| get_reverse_pivots( (FittingMetric)arg1) -> IntVector :
| docstring
|
| is_inverted(...)
| is_inverted( (FittingMetric)arg1) -> bool :
| docstring
|
| is_poisson(...)
| is_poisson( (FittingMetric)arg1) -> bool :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Functional(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Functional
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| alpha(...)
| alpha( (Functional)arg1) -> float :
| docstring
|
| citation(...)
| citation( (Functional)arg1) -> str :
| docstring
|
| description(...)
| description( (Functional)arg1) -> str :
| docstring
|
| is_gga(...)
| is_gga( (Functional)arg1) -> bool :
| docstring
|
| is_lrc(...)
| is_lrc( (Functional)arg1) -> bool :
| docstring
|
| is_meta(...)
| is_meta( (Functional)arg1) -> bool :
| docstring
|
| lsda_cutoff(...)
| lsda_cutoff( (Functional)arg1) -> float :
| docstring
|
| meta_cutoff(...)
| meta_cutoff( (Functional)arg1) -> float :
| docstring
|
| name(...)
| name( (Functional)arg1) -> str :
| docstring
|
| omega(...)
| omega( (Functional)arg1) -> float :
| docstring
|
| print_detail(...)
| print_detail( (SuperFunctional)arg1, (int)arg2) -> None :
| docstring
|
| print_out(...)
| print_out( (Functional)arg1) -> None :
| docstring
|
| set_alpha(...)
| set_alpha( (Functional)arg1, (float)arg2) -> None :
| docstring
|
| set_citation(...)
| set_citation( (Functional)arg1, (str)arg2) -> None :
| docstring
|
| set_description(...)
| set_description( (Functional)arg1, (str)arg2) -> None :
| docstring
|
| set_gga(...)
| set_gga( (Functional)arg1, (bool)arg2) -> None :
| docstring
|
| set_lsda_cutoff(...)
| set_lsda_cutoff( (Functional)arg1, (float)arg2) -> None :
| docstring
|
| set_meta(...)
| set_meta( (Functional)arg1, (bool)arg2) -> None :
| docstring
|
| set_meta_cutoff(...)
| set_meta_cutoff( (Functional)arg1, (float)arg2) -> None :
| docstring
|
| set_name(...)
| set_name( (Functional)arg1, (str)arg2) -> None :
| docstring
|
| set_omega(...)
| set_omega( (Functional)arg1, (float)arg2) -> None :
| docstring
|
| set_parameter(...)
| set_parameter( (Functional)arg1, (str)arg2, (float)arg3) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| build_base(...)
| build_base( (str)arg1) -> Functional :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Gaussian94BasisSetParser(BasisSetParser)
| docstring
|
| Method resolution order:
| Gaussian94BasisSetParser
| BasisSetParser
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class GridProp(Boost.Python.instance)
| docstring
|
| Method resolution order:
| GridProp
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| add(...)
| add( (GridProp)arg1, (str)arg2) -> None :
| docstring
|
| add_alpha_mo(...)
| add_alpha_mo( (GridProp)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| add_basis_fun(...)
| add_basis_fun( (GridProp)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| add_beta_mo(...)
| add_beta_mo( (GridProp)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| build_grid_overages(...)
| build_grid_overages( (GridProp)arg1, (float)arg2) -> None :
| docstring
|
| compute(...)
| compute( (GridProp)arg1) -> None :
| docstring
|
| get_l(...)
| get_l( (GridProp)arg1, (int)arg2) -> float :
| docstring
|
| get_n(...)
| get_n( (GridProp)arg1, (int)arg2) -> int :
| docstring
|
| get_o(...)
| get_o( (GridProp)arg1, (int)arg2) -> float :
| docstring
|
| set_caxis(...)
| set_caxis( (GridProp)arg1, (float)arg2, (float)arg3) -> None :
| docstring
|
| set_filename(...)
| set_filename( (GridProp)arg1, (str)arg2) -> None :
| docstring
|
| set_format(...)
| set_format( (GridProp)arg1, (str)arg2) -> None :
| docstring
|
| set_l(...)
| set_l( (GridProp)arg1, (float)arg2, (float)arg3, (float)arg4) -> None :
| docstring
|
| set_n(...)
| set_n( (GridProp)arg1, (int)arg2, (int)arg3, (int)arg4) -> None :
| docstring
|
| set_o(...)
| set_o( (GridProp)arg1, (float)arg2, (float)arg3, (float)arg4) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class HF(Wavefunction)
| docstring
|
| Method resolution order:
| HF
| Wavefunction
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from Wavefunction:
|
| Ca(...)
| Ca( (Wavefunction)arg1) -> Matrix :
| docstring
|
| Cb(...)
| Cb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| Da(...)
| Da( (Wavefunction)arg1) -> Matrix :
| docstring
|
| Db(...)
| Db( (Wavefunction)arg1) -> Matrix :
| docstring
|
| Fa(...)
| Fa( (Wavefunction)arg1) -> Matrix :
| docstring
|
| Fb(...)
| Fb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| add_postiteration_callback(...)
| add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| add_preiteration_callback(...)
| add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| alpha_orbital_space(...)
| alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| basisset(...)
| basisset( (Wavefunction)arg1) -> BasisSet :
| docstring
|
| beta_orbital_space(...)
| beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| energy(...)
| energy( (Wavefunction)arg1) -> float :
| docstring
|
| epsilon_a(...)
| epsilon_a( (Wavefunction)arg1) -> Vector :
| docstring
|
| epsilon_b(...)
| epsilon_b( (Wavefunction)arg1) -> Vector :
| docstring
|
| frequencies(...)
| frequencies( (Wavefunction)arg1) -> Vector :
| docstring
|
| gradient(...)
| gradient( (Wavefunction)arg1) -> Matrix :
| docstring
|
| molecule(...)
| molecule( (Wavefunction)arg1) -> Molecule :
| docstring
|
| nirrep(...)
| nirrep( (Wavefunction)arg1) -> int :
| docstring
|
| nmo(...)
| nmo( (Wavefunction)arg1) -> int :
| docstring
|
| nso(...)
| nso( (Wavefunction)arg1) -> int :
| docstring
|
| sobasisset(...)
| sobasisset( (Wavefunction)arg1) -> SOBasisSet :
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class IO(Boost.Python.instance)
| docstring
|
| Method resolution order:
| IO
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| close(...)
| close( (IO)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| open(...)
| open( (IO)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| open_check(...)
| open_check( (IO)arg1, (int)arg2) -> int :
| docstring
|
| rehash(...)
| rehash( (IO)arg1, (int)arg2) -> None :
| docstring
|
| state(...)
| state( (IO)arg1) -> int :
| docstring
|
| tocclean(...)
| tocclean( (IO)arg1, (int)arg2, (str)arg3) -> None :
| docstring
|
| tocprint(...)
| tocprint( (IO)arg1, (int)arg2) -> None :
| docstring
|
| tocwrite(...)
| tocwrite( (IO)arg1, (int)arg2) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| change_file_namespace(...)
| change_file_namespace( (int)arg1, (str)arg2, (str)arg3) -> None :
| docstring
|
| get_default_namespace(...)
| get_default_namespace() -> str :
| docstring
|
| set_default_namespace(...)
| set_default_namespace( (str)arg1) -> None :
| docstring
|
| shared_object(...)
| shared_object() -> IO
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class IOManager(Boost.Python.instance)
| docstring
|
| Method resolution order:
| IOManager
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| crashclean(...)
| crashclean( (IOManager)arg1) -> None :
| docstring
|
| get_default_path(...)
| get_default_path( (IOManager)arg1) -> str :
| docstring
|
| get_file_path(...)
| get_file_path( (IOManager)arg1, (int)arg2) -> str :
| docstring
|
| mark_file_for_retention(...)
| mark_file_for_retention( (IOManager)arg1, (str)arg2, (bool)arg3) -> None :
| docstring
|
| print_out(...)
| print_out( (IOManager)arg1) -> None :
| docstring
|
| psiclean(...)
| psiclean( (IOManager)arg1) -> None :
| docstring
|
| set_default_path(...)
| set_default_path( (IOManager)arg1, (str)arg2) -> None :
| docstring
|
| set_specific_path(...)
| set_specific_path( (IOManager)arg1, (int)arg2, (str)arg3) -> None :
| docstring
|
| set_specific_retention(...)
| set_specific_retention( (IOManager)arg1, (int)arg2, (bool)arg3) -> None :
| docstring
|
| write_scratch_file(...)
| write_scratch_file( (IOManager)arg1, (str)arg2, (str)arg3) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| shared_object(...)
| shared_object() -> IOManager :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class IntVector(Boost.Python.instance)
| docstring
|
| Method resolution order:
| IntVector
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __init__( (object)arg1, (int)arg2) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| dim(...)
| dim( (IntVector)arg1, (int)arg2) -> int :
| docstring
|
| get(...)
| get( (IntVector)arg1, (int)arg2, (int)arg3) -> int :
| docstring
|
| nirrep(...)
| nirrep( (IntVector)arg1) -> int :
| docstring
|
| print_out(...)
| print_out( (IntVector)arg1) -> None :
| docstring
|
| set(...)
| set( (IntVector)arg1, (int)arg2, (int)arg3, (int)arg4) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Matrix(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Matrix
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __getitem__(...)
| __getitem__( (Matrix)arg1, (tuple)arg2) -> float :
| docstring
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __init__( (object)arg1, (int)arg2, (int)arg3) -> None
|
| __init__( (object)arg1, (str)arg2, (Dimension)arg3, (Dimension)arg4) -> None
|
| __init__( (object)arg1, (str)arg2) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| __setitem__(...)
| __setitem__( (Matrix)arg1, (tuple)arg2, (float)arg3) -> None :
| docstring
|
| accumulate_product(...)
| accumulate_product( (Matrix)arg1, (Matrix)arg2, (Matrix)arg3) -> None :
| docstring
|
| add(...)
| add( (Matrix)arg1, (Matrix)arg2) -> None :
| docstring
|
| back_transform(...)
| back_transform( (Matrix)arg1, (Matrix)arg2, (Matrix)arg3) -> None :
| docstring
|
| canonical_orthogonalization(...)
| canonical_orthogonalization( (Matrix)arg1, (float)arg2 [, (Matrix)arg3]) -> Matrix
|
| cholesky_factorize(...)
| cholesky_factorize( (Matrix)arg1) -> None :
| docstring
|
| clone(...)
| clone( (Matrix)arg1) -> Matrix :
| docstring
|
| coldim(...)
| coldim( (Matrix)arg1) -> Dimension :
| docstring
|
| cols(...)
| cols( (Matrix)arg1, (int)arg2) -> int :
| docstring
|
| copy_lower_to_upper(...)
| copy_lower_to_upper( (Matrix)arg1) -> None :
| docstring
|
| copy_upper_to_lower(...)
| copy_upper_to_lower( (Matrix)arg1) -> None :
| docstring
|
| diagonalize(...)
| diagonalize( (Matrix)arg1, (Matrix)arg2, (Vector)arg3, (DiagonalizeOrder)arg4) -> None :
| docstring
|
| gemm(...)
| gemm( (Matrix)arg1, (bool)arg2, (bool)arg3, (float)arg4, (Matrix)arg5, (Matrix)arg6, (float)arg7) -> None :
| docstring
|
| get(...)
| get( (Matrix)arg1, (int)arg2, (int)arg3 [, (int)arg4]) -> float :
| docstring
|
| identity(...)
| identity( (Matrix)arg1) -> None :
| docstring
|
| invert(...)
| invert( (Matrix)arg1) -> None :
| docstring
|
| load(...)
| load( (Matrix)arg1, (str)arg2) -> None :
| docstring
|
| load_mpqc(...)
| load_mpqc( (Matrix)arg1, (str)arg2) -> None :
| docstring
|
| name(...)
| name( (Matrix)arg1) -> str :
| docstring
|
| nirrep(...)
| nirrep( (Matrix)arg1) -> int :
| docstring
|
| partial_cholesky_factorize(...)
| partial_cholesky_factorize( (Matrix)arg1, (float)arg2, (bool)arg3) -> Matrix :
| docstring
|
| power(...)
| power( (Matrix)arg1, (float)arg2, (float)arg3) -> Dimension :
| docstring
|
| print_out(...)
| print_out( (Matrix)arg1) -> None :
| docstring
|
| project_out(...)
| project_out( (Matrix)arg1, (Matrix)arg2) -> None :
| docstring
|
| remove_symmetry(...)
| remove_symmetry( (Matrix)arg1, (Matrix)arg2, (Matrix)arg3) -> None :
| docstring
|
| rms(...)
| rms( (Matrix)arg1) -> float :
| docstring
|
| rowdim(...)
| rowdim( (Matrix)arg1) -> Dimension :
| docstring
|
| rows(...)
| rows( (Matrix)arg1, (int)arg2) -> int :
| docstring
|
| save(...)
| save( (Matrix)arg1, (str)arg2, (bool)arg3, (bool)arg4, (bool)arg5) -> None :
| docstring
|
| scale(...)
| scale( (Matrix)arg1, (float)arg2) -> None :
| docstring
|
| scale_column(...)
| scale_column( (Matrix)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :
| docstring
|
| scale_row(...)
| scale_row( (Matrix)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :
| docstring
|
| set(...)
| set( (Matrix)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :
| docstring
|
| set( (Matrix)arg1, (int)arg2, (int)arg3, (int)arg4, (float)arg5) -> None :
| docstring
|
| set( (Matrix)arg1, (list)arg2) -> None :
| docstring
|
| set_name(...)
| set_name( (Matrix)arg1, (str)arg2) -> None :
| docstring
|
| subtract(...)
| subtract( (Matrix)arg1, (Matrix)arg2) -> None :
| docstring
|
| sum_of_squares(...)
| sum_of_squares( (Matrix)arg1) -> float :
| docstring
|
| symmetry(...)
| symmetry( (Matrix)arg1) -> int :
| docstring
|
| trace(...)
| trace( (Matrix)arg1) -> float :
| docstring
|
| transform(...)
| transform( (Matrix)arg1, (Matrix)arg2) -> None :
| docstring
|
| transform( (Matrix)arg1, (Matrix)arg2 [, (Matrix)arg3]) -> None :
| docstring
|
| vector_dot(...)
| vector_dot( (Matrix)arg1, (Matrix)arg2) -> float :
| docstring
|
| zero(...)
| zero( (Matrix)arg1) -> None :
| docstring
|
| zero_diagonal(...)
| zero_diagonal( (Matrix)arg1) -> None :
| docstring
|
| zero_lower(...)
| zero_lower( (Matrix)arg1) -> None :
| docstring
|
| zero_upper(...)
| zero_upper( (Matrix)arg1) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class MatrixFactory(Boost.Python.instance)
| docstring
|
| Method resolution order:
| MatrixFactory
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| create_matrix(...)
| create_matrix( (MatrixFactory)arg1) -> Matrix :
| docstring
|
| create_matrix( (MatrixFactory)arg1, (str)arg2) -> Matrix :
| docstring
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| shared_object(...)
| shared_object() -> MatrixFactory :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class MintsHelper(Boost.Python.instance)
| docstring
|
| Method resolution order:
| MintsHelper
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __init__( (object)arg1, (BasisSet)arg2) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ao_angular_momentum(...)
| ao_angular_momentum( (MintsHelper)arg1) -> matrix_vector :
| docstring
|
| ao_erf_eri(...)
| ao_erf_eri( (MintsHelper)arg1, (float)arg2) -> Matrix :
| docstring
|
| ao_eri(...)
| ao_eri( (MintsHelper)arg1) -> Matrix :
| docstring
|
| ao_kinetic(...)
| ao_kinetic( (MintsHelper)arg1) -> Matrix :
| docstring
|
| ao_nabla(...)
| ao_nabla( (MintsHelper)arg1) -> matrix_vector :
| docstring
|
| ao_overlap(...)
| ao_overlap( (MintsHelper)arg1) -> Matrix :
| docstring
|
| ao_potential(...)
| ao_potential( (MintsHelper)arg1) -> Matrix :
| docstring
|
| basisset(...)
| basisset( (MintsHelper)arg1) -> BasisSet :
| docstring
|
| cdsalcs(...)
| cdsalcs( (MintsHelper)arg1, (int)arg2, (bool)arg3, (bool)arg4) -> CdSalcList :
| docstring
|
| factory(...)
| factory( (MintsHelper)arg1) -> MatrixFactory :
| docstring
|
| integrals(...)
| integrals( (MintsHelper)arg1) -> None :
| docstring
|
| one_electron_integrals(...)
| one_electron_integrals( (MintsHelper)arg1) -> None :
| docstring
|
| one_electron_integrals( (MintsHelper)arg1) -> None :
| docstring
|
| petite_list(...)
| petite_list( (MintsHelper)arg1) -> PetiteList :
| docstring
|
| play(...)
| play( (MintsHelper)arg1) -> None :
| docstring
|
| so_angular_momentum(...)
| so_angular_momentum( (MintsHelper)arg1) -> matrix_vector :
| docstring
|
| so_dipole(...)
| so_dipole( (MintsHelper)arg1) -> matrix_vector :
| docstring
|
| so_kinetic(...)
| so_kinetic( (MintsHelper)arg1) -> Matrix :
| docstring
|
| so_nabla(...)
| so_nabla( (MintsHelper)arg1) -> matrix_vector :
| docstring
|
| so_overlap(...)
| so_overlap( (MintsHelper)arg1) -> Matrix :
| docstring
|
| so_potential(...)
| so_potential( (MintsHelper)arg1) -> Matrix :
| docstring
|
| so_quadrupole(...)
| so_quadrupole( (MintsHelper)arg1) -> matrix_vector :
| docstring
|
| so_traceless_quadrupole(...)
| so_traceless_quadrupole( (MintsHelper)arg1) -> matrix_vector :
| docstring
|
| sobasisset(...)
| sobasisset( (MintsHelper)arg1) -> SOBasisSet :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class MoldenWriter(Boost.Python.instance)
| docstring
|
| Method resolution order:
| MoldenWriter
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (Wavefunction)arg2) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| write(...)
| write( (MoldenWriter)arg1, (str)arg2) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Molecule(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Molecule
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| Z(...)
| Z( (Molecule)arg1, (int)arg2) -> float :
| docstring
|
| __getattr__ = new_get_attr(self, name)
| Function to redefine get_attr method of molecule class.
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| __setattr__ = new_set_attr(self, name, value)
| Function to redefine set_attr method of molecule class.
|
| activate_all_fragments(...)
| activate_all_fragments( (Molecule)arg1) -> None :
| docstring
|
| add_atom(...)
| add_atom( (Molecule)arg1, (int)arg2, (float)arg3, (float)arg4, (float)arg5, (str)arg6, (float)arg7, (float)arg8, (int)arg9) -> None :
| docstring
|
| atom_at_position(...)
| atom_at_position( (Molecule)arg1, (float)arg2, (float)arg3) -> int :
| docstring
|
| center_of_mass(...)
| center_of_mass( (Molecule)arg1) -> Vector3 :
| docstring
|
| charge(...)
| charge( (Molecule)arg1, (int)arg2) -> float :
| docstring
|
| clone(...)
| clone( (Molecule)arg1) -> Molecule :
| docstring
|
| deactivate_all_fragments(...)
| deactivate_all_fragments( (Molecule)arg1) -> None :
| docstring
|
| extract_subsets(...)
| extract_subsets( (Molecule)arg1, (list)arg2, (list)arg3) -> Molecule :
| docstring
|
| extract_subsets( (Molecule)arg1, (list)arg2, (int)arg3) -> Molecule :
| docstring
|
| extract_subsets( (Molecule)arg1, (int)arg2, (list)arg3) -> Molecule :
| docstring
|
| extract_subsets( (Molecule)arg1, (int)arg2, (int)arg3) -> Molecule :
| docstring
|
| extract_subsets( (Molecule)arg1, (list)arg2) -> Molecule :
| docstring
|
| extract_subsets( (Molecule)arg1, (int)arg2) -> Molecule :
| docstring
|
| find_point_group(...)
| find_point_group( (Molecule)arg1, (float)arg2) -> PointGroup :
| docstring
|
| fix_orientation(...)
| fix_orientation( (Molecule)arg1, (bool)arg2) -> None :
| docstring
|
| form_symmetry_information(...)
| form_symmetry_information( (Molecule)arg1, (float)arg2) -> None :
| docstring
|
| get_variable(...)
| get_variable( (Molecule)arg1, (str)arg2) -> float :
| docstring
|
| init_with_checkpoint(...)
| init_with_checkpoint( (Molecule)arg1, (Checkpoint)arg2) -> None :
| docstring
|
| init_with_io(...)
| init_with_io( (Molecule)arg1, (IO)arg2) -> None :
| docstring
|
| is_variable(...)
| is_variable( (Molecule)arg1, (str)arg2) -> bool :
| docstring
|
| label(...)
| label( (Molecule)arg1, (int)arg2) -> str :
| docstring
|
| mass(...)
| mass( (Molecule)arg1, (int)arg2) -> float :
| docstring
|
| molecular_charge(...)
| molecular_charge( (Molecule)arg1) -> int :
| docstring
|
| move_to_com(...)
| move_to_com( (Molecule)arg1) -> None :
| docstring
|
| multiplicity(...)
| multiplicity( (Molecule)arg1) -> int :
| docstring
|
| name(...)
| name( (Molecule)arg1) -> str :
| docstring
|
| natom(...)
| natom( (Molecule)arg1) -> int :
| docstring
|
| nfragments(...)
| nfragments( (Molecule)arg1) -> int :
| docstring
|
| nuclear_repulsion_energy(...)
| nuclear_repulsion_energy( (Molecule)arg1) -> float :
| docstring
|
| point_group(...)
| point_group( (Molecule)arg1) -> PointGroup :
| docstring
|
| print_in_input_format(...)
| print_in_input_format( (Molecule)arg1) -> None :
| docstring
|
| print_out(...)
| print_out( (Molecule)arg1) -> None :
| docstring
|
| print_out( (Molecule)arg1) -> None :
| docstring
|
| print_out_in_bohr(...)
| print_out_in_bohr( (Molecule)arg1) -> None :
| docstring
|
| reinterpret_coordentry(...)
| reinterpret_coordentry( (Molecule)arg1, (bool)arg2) -> None :
| docstring
|
| reset_point_group(...)
| reset_point_group( (Molecule)arg1, (str)arg2) -> None :
| docstring
|
| save_string_xyz(...)
| save_string_xyz( (Molecule)arg1) -> str :
| docstring
|
| save_to_checkpoint(...)
| save_to_checkpoint( (Molecule)arg1, (Checkpoint)arg2, (str)arg3) -> None :
| docstring
|
| save_xyz(...)
| save_xyz( (Molecule)arg1, (str)arg2) -> None :
| docstring
|
| schoenflies_symbol(...)
| schoenflies_symbol( (Molecule)arg1) -> str :
| docstring
|
| set_active_fragment(...)
| set_active_fragment( (Molecule)arg1, (int)arg2) -> None :
| docstring
|
| set_active_fragments(...)
| set_active_fragments( (Molecule)arg1, (list)arg2) -> None :
| docstring
|
| set_basis_all_atoms(...)
| set_basis_all_atoms( (Molecule)arg1, (str)arg2, (str)arg3) -> None :
| docstring
|
| set_basis_by_label(...)
| set_basis_by_label( (Molecule)arg1, (str)arg2, (str)arg3, (str)arg4) -> None :
| docstring
|
| set_basis_by_number(...)
| set_basis_by_number( (Molecule)arg1, (int)arg2, (str)arg3, (str)arg4) -> None :
| docstring
|
| set_basis_by_symbol(...)
| set_basis_by_symbol( (Molecule)arg1, (str)arg2, (str)arg3, (str)arg4) -> None :
| docstring
|
| set_geometry(...)
| set_geometry( (Molecule)arg1, (Matrix)arg2) -> None :
| docstring
|
| set_ghost_fragment(...)
| set_ghost_fragment( (Molecule)arg1, (int)arg2) -> None :
| docstring
|
| set_ghost_fragments(...)
| set_ghost_fragments( (Molecule)arg1, (list)arg2) -> None :
| docstring
|
| set_molecular_charge(...)
| set_molecular_charge( (Molecule)arg1, (int)arg2) -> None :
| docstring
|
| set_multiplicity(...)
| set_multiplicity( (Molecule)arg1, (int)arg2) -> None :
| docstring
|
| set_name(...)
| set_name( (Molecule)arg1, (str)arg2) -> None :
| docstring
|
| set_point_group(...)
| set_point_group( (Molecule)arg1, (PointGroup)arg2) -> None :
| docstring
|
| set_variable(...)
| set_variable( (Molecule)arg1, (str)arg2, (float)arg3) -> None :
| docstring
|
| symbol(...)
| symbol( (Molecule)arg1, (int)arg2) -> str :
| docstring
|
| translate(...)
| translate( (Molecule)arg1, (Vector3)arg2) -> None :
| docstring
|
| update_geometry(...)
| update_geometry( (Molecule)arg1) -> None :
| docstring
|
| update_geometry( (Molecule)arg1) -> None :
| docstring
|
| x(...)
| x( (Molecule)arg1, (int)arg2) -> float :
| docstring
|
| y(...)
| y( (Molecule)arg1, (int)arg2) -> float :
| docstring
|
| z(...)
| z( (Molecule)arg1, (int)arg2) -> float :
| docstring
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| create_molecule_from_string(...)
| create_molecule_from_string( (str)arg1) -> Molecule :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class MultipoleSymmetry(Boost.Python.instance)
| docstring
|
| Method resolution order:
| MultipoleSymmetry
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (int)arg2, (Molecule)arg3, (object)arg4, (MatrixFactory)arg5) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| create_matrices(...)
| create_matrices( (MultipoleSymmetry)arg1, (str)arg2) -> matrix_vector :
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class NBOWriter(Boost.Python.instance)
| docstring
|
| Method resolution order:
| NBOWriter
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (Wavefunction)arg2) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| write(...)
| write( (NBOWriter)arg1, (str)arg2) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class OEProp(Boost.Python.instance)
| docstring
|
| Method resolution order:
| OEProp
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| add(...)
| add( (OEProp)arg1, (str)arg2) -> None :
| docstring
|
| compute(...)
| compute( (OEProp)arg1) -> None :
| docstring
|
| set_title(...)
| set_title( (OEProp)arg1, (str)arg2) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class OrbitalSpace(Boost.Python.instance)
| docstring
|
| Method resolution order:
| OrbitalSpace
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| C(...)
| C( (OrbitalSpace)arg1) -> Matrix :
| docstring
|
| __init__(...)
| __init__( (object)arg1, (str)arg2, (str)arg3, (Matrix)arg4, (Vector)arg5, (BasisSet)arg6, (object)arg7) -> None
|
| __init__( (object)arg1, (str)arg2, (str)arg3, (Matrix)arg4, (BasisSet)arg5, (object)arg6) -> None
|
| __init__( (object)arg1, (str)arg2, (str)arg3, (Wavefunction)arg4) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| basisset(...)
| basisset( (OrbitalSpace)arg1) -> BasisSet :
| docstring
|
| dim(...)
| dim( (OrbitalSpace)arg1) -> Dimension :
| docstring
|
| evals(...)
| evals( (OrbitalSpace)arg1) -> Vector :
| docstring
|
| id(...)
| id( (OrbitalSpace)arg1) -> str :
| docstring
|
| integral(...)
| integral( (OrbitalSpace)arg1) -> object :
| docstring
|
| name(...)
| name( (OrbitalSpace)arg1) -> str :
| docstring
|
| nirrep(...)
| nirrep( (OrbitalSpace)arg1) -> int :
| docstring
|
| print_out(...)
| print_out( (OrbitalSpace)arg1) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| build_cabs_space(...)
| build_cabs_space( (OrbitalSpace)arg1, (OrbitalSpace)arg2, (float)arg3) -> OrbitalSpace :
| docstring
|
| build_ri_space(...)
| build_ri_space( (BasisSet)arg1, (BasisSet)arg2, (float)arg3) -> OrbitalSpace :
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class PetiteList(Boost.Python.instance)
| docstring
|
| Method resolution order:
| PetiteList
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| aotoso(...)
| aotoso( (PetiteList)arg1) -> Matrix :
| docstring
|
| print(...)
| print( (PetiteList)arg1, (object)arg2) -> None :
| docstring
|
| sotoao(...)
| sotoao( (PetiteList)arg1) -> Matrix :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class PointGroup(Boost.Python.instance)
| docstring
|
| Method resolution order:
| PointGroup
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __init__( (object)arg1, (str)arg2) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| symbol(...)
| symbol( (PointGroup)arg1) -> str :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Process(Boost.Python.instance)
| Method resolution order:
| Process
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| environment
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 24
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class PseudoTrial(Boost.Python.instance)
| docstring
|
| Method resolution order:
| PseudoTrial
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| getA(...)
| getA( (PseudoTrial)arg1) -> Matrix :
| docstring
|
| getI(...)
| getI( (PseudoTrial)arg1) -> Matrix :
| docstring
|
| getIPS(...)
| getIPS( (PseudoTrial)arg1) -> Matrix :
| docstring
|
| getQ(...)
| getQ( (PseudoTrial)arg1) -> Matrix :
| docstring
|
| getR(...)
| getR( (PseudoTrial)arg1) -> Matrix :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class PsiReturnType(Boost.Python.enum)
| docstring
|
| Method resolution order:
| PsiReturnType
| Boost.Python.enum
| __builtin__.int
| __builtin__.object
|
| Data and other attributes defined here:
|
| Balk = PsiMod.PsiReturnType.Balk
|
| EndLoop = PsiMod.PsiReturnType.EndLoop
|
| Failure = PsiMod.PsiReturnType.Failure
|
| Success = PsiMod.PsiReturnType.Success
|
| names = {'Balk': PsiMod.PsiReturnType.Balk, 'EndLoop': PsiMod.PsiRetur...
|
| values = {0: PsiMod.PsiReturnType.Success, 1: PsiMod.PsiReturnType.Fai...
|
| ----------------------------------------------------------------------
| Methods inherited from Boost.Python.enum:
|
| __repr__(...)
| x.__repr__() <==> repr(x)
|
| __str__(...)
| x.__str__() <==> str(x)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.enum:
|
| name
|
| ----------------------------------------------------------------------
| Methods inherited from __builtin__.int:
|
| __abs__(...)
| x.__abs__() <==> abs(x)
|
| __add__(...)
| x.__add__(y) <==> x+y
|
| __and__(...)
| x.__and__(y) <==> x&y
|
| __cmp__(...)
| x.__cmp__(y) <==> cmp(x,y)
|
| __coerce__(...)
| x.__coerce__(y) <==> coerce(x, y)
|
| __div__(...)
| x.__div__(y) <==> x/y
|
| __divmod__(...)
| x.__divmod__(y) <==> divmod(x, y)
|
| __float__(...)
| x.__float__() <==> float(x)
|
| __floordiv__(...)
| x.__floordiv__(y) <==> x//y
|
| __format__(...)
|
| __getattribute__(...)
| x.__getattribute__('name') <==> x.name
|
| __getnewargs__(...)
|
| __hash__(...)
| x.__hash__() <==> hash(x)
|
| __hex__(...)
| x.__hex__() <==> hex(x)
|
| __index__(...)
| x[y:z] <==> x[y.__index__():z.__index__()]
|
| __int__(...)
| x.__int__() <==> int(x)
|
| __invert__(...)
| x.__invert__() <==> ~x
|
| __long__(...)
| x.__long__() <==> long(x)
|
| __lshift__(...)
| x.__lshift__(y) <==> x<<y
|
| __mod__(...)
| x.__mod__(y) <==> x%y
|
| __mul__(...)
| x.__mul__(y) <==> x*y
|
| __neg__(...)
| x.__neg__() <==> -x
|
| __nonzero__(...)
| x.__nonzero__() <==> x != 0
|
| __oct__(...)
| x.__oct__() <==> oct(x)
|
| __or__(...)
| x.__or__(y) <==> x|y
|
| __pos__(...)
| x.__pos__() <==> +x
|
| __pow__(...)
| x.__pow__(y[, z]) <==> pow(x, y[, z])
|
| __radd__(...)
| x.__radd__(y) <==> y+x
|
| __rand__(...)
| x.__rand__(y) <==> y&x
|
| __rdiv__(...)
| x.__rdiv__(y) <==> y/x
|
| __rdivmod__(...)
| x.__rdivmod__(y) <==> divmod(y, x)
|
| __rfloordiv__(...)
| x.__rfloordiv__(y) <==> y//x
|
| __rlshift__(...)
| x.__rlshift__(y) <==> y<<x
|
| __rmod__(...)
| x.__rmod__(y) <==> y%x
|
| __rmul__(...)
| x.__rmul__(y) <==> y*x
|
| __ror__(...)
| x.__ror__(y) <==> y|x
|
| __rpow__(...)
| y.__rpow__(x[, z]) <==> pow(x, y[, z])
|
| __rrshift__(...)
| x.__rrshift__(y) <==> y>>x
|
| __rshift__(...)
| x.__rshift__(y) <==> x>>y
|
| __rsub__(...)
| x.__rsub__(y) <==> y-x
|
| __rtruediv__(...)
| x.__rtruediv__(y) <==> y/x
|
| __rxor__(...)
| x.__rxor__(y) <==> y^x
|
| __sub__(...)
| x.__sub__(y) <==> x-y
|
| __truediv__(...)
| x.__truediv__(y) <==> x/y
|
| __trunc__(...)
| Truncating an Integral returns itself.
|
| __xor__(...)
| x.__xor__(y) <==> x^y
|
| bit_length(...)
| int.bit_length() -> int
|
| Number of bits necessary to represent self in binary.
| >>> bin(37)
| '0b100101'
| >>> (37).bit_length()
| 6
|
| conjugate(...)
| Returns self, the complex conjugate of any int.
|
| ----------------------------------------------------------------------
| Data descriptors inherited from __builtin__.int:
|
| denominator
| the denominator of a rational number in lowest terms
|
| imag
| the imaginary part of a complex number
|
| numerator
| the numerator of a rational number in lowest terms
|
| real
| the real part of a complex number
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from __builtin__.int:
|
| __new__ = <built-in method __new__ of type object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class RHF(HF, Wavefunction)
| docstring
|
| Method resolution order:
| RHF
| HF
| Wavefunction
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from Wavefunction:
|
| Ca(...)
| Ca( (Wavefunction)arg1) -> Matrix :
| docstring
|
| Cb(...)
| Cb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| Da(...)
| Da( (Wavefunction)arg1) -> Matrix :
| docstring
|
| Db(...)
| Db( (Wavefunction)arg1) -> Matrix :
| docstring
|
| Fa(...)
| Fa( (Wavefunction)arg1) -> Matrix :
| docstring
|
| Fb(...)
| Fb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| add_postiteration_callback(...)
| add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| add_preiteration_callback(...)
| add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| alpha_orbital_space(...)
| alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| basisset(...)
| basisset( (Wavefunction)arg1) -> BasisSet :
| docstring
|
| beta_orbital_space(...)
| beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| energy(...)
| energy( (Wavefunction)arg1) -> float :
| docstring
|
| epsilon_a(...)
| epsilon_a( (Wavefunction)arg1) -> Vector :
| docstring
|
| epsilon_b(...)
| epsilon_b( (Wavefunction)arg1) -> Vector :
| docstring
|
| frequencies(...)
| frequencies( (Wavefunction)arg1) -> Vector :
| docstring
|
| gradient(...)
| gradient( (Wavefunction)arg1) -> Matrix :
| docstring
|
| molecule(...)
| molecule( (Wavefunction)arg1) -> Molecule :
| docstring
|
| nirrep(...)
| nirrep( (Wavefunction)arg1) -> int :
| docstring
|
| nmo(...)
| nmo( (Wavefunction)arg1) -> int :
| docstring
|
| nso(...)
| nso( (Wavefunction)arg1) -> int :
| docstring
|
| sobasisset(...)
| sobasisset( (Wavefunction)arg1) -> SOBasisSet :
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class SOBasisSet(Boost.Python.instance)
| docstring
|
| Method resolution order:
| SOBasisSet
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| petite_list(...)
| petite_list( (SOBasisSet)arg1) -> PetiteList :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class SuperFunctional(Boost.Python.instance)
| docstring
|
| Method resolution order:
| SuperFunctional
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| add_c_functional(...)
| add_c_functional( (SuperFunctional)arg1, (Functional)arg2) -> None :
| docstring
|
| add_x_functional(...)
| add_x_functional( (SuperFunctional)arg1, (Functional)arg2) -> None :
| docstring
|
| allocate(...)
| allocate( (SuperFunctional)arg1) -> None :
| docstring
|
| ansatz(...)
| ansatz( (SuperFunctional)arg1) -> int :
| docstring
|
| c_alpha(...)
| c_alpha( (SuperFunctional)arg1) -> float :
| docstring
|
| c_functional(...)
| c_functional( (SuperFunctional)arg1, (str)arg2) -> Functional :
| docstring
|
| c_omega(...)
| c_omega( (SuperFunctional)arg1) -> float :
| docstring
|
| citation(...)
| citation( (SuperFunctional)arg1) -> str :
| docstring
|
| deriv(...)
| deriv( (SuperFunctional)arg1) -> int :
| docstring
|
| description(...)
| description( (SuperFunctional)arg1) -> str :
| docstring
|
| dispersion(...)
| dispersion( (SuperFunctional)arg1) -> Dispersion :
| docstring
|
| is_c_hybrid(...)
| is_c_hybrid( (SuperFunctional)arg1) -> bool :
| docstring
|
| is_c_lrc(...)
| is_c_lrc( (SuperFunctional)arg1) -> bool :
| docstring
|
| is_gga(...)
| is_gga( (SuperFunctional)arg1) -> bool :
| docstring
|
| is_meta(...)
| is_meta( (SuperFunctional)arg1) -> bool :
| docstring
|
| is_x_hybrid(...)
| is_x_hybrid( (SuperFunctional)arg1) -> bool :
| docstring
|
| is_x_lrc(...)
| is_x_lrc( (SuperFunctional)arg1) -> bool :
| docstring
|
| max_points(...)
| max_points( (SuperFunctional)arg1) -> int :
| docstring
|
| name(...)
| name( (SuperFunctional)arg1) -> str :
| docstring
|
| print_detail(...)
| print_detail( (SuperFunctional)arg1, (int)arg2) -> None :
| docstring
|
| print_out(...)
| print_out( (SuperFunctional)arg1) -> None :
| docstring
|
| set_c_alpha(...)
| set_c_alpha( (SuperFunctional)arg1, (float)arg2) -> None :
| docstring
|
| set_c_omega(...)
| set_c_omega( (SuperFunctional)arg1, (float)arg2) -> None :
| docstring
|
| set_citation(...)
| set_citation( (SuperFunctional)arg1, (str)arg2) -> None :
| docstring
|
| set_deriv(...)
| set_deriv( (SuperFunctional)arg1, (int)arg2) -> None :
| docstring
|
| set_description(...)
| set_description( (SuperFunctional)arg1, (str)arg2) -> None :
| docstring
|
| set_dispersion(...)
| set_dispersion( (SuperFunctional)arg1, (Dispersion)arg2) -> None :
| docstring
|
| set_max_points(...)
| set_max_points( (SuperFunctional)arg1, (int)arg2) -> None :
| docstring
|
| set_name(...)
| set_name( (SuperFunctional)arg1, (str)arg2) -> None :
| docstring
|
| set_x_alpha(...)
| set_x_alpha( (SuperFunctional)arg1, (float)arg2) -> None :
| docstring
|
| set_x_omega(...)
| set_x_omega( (SuperFunctional)arg1, (float)arg2) -> None :
| docstring
|
| test_functional(...)
| test_functional( (SuperFunctional)arg1, (Vector)arg2, (Vector)arg3, (Vector)arg4, (Vector)arg5, (Vector)arg6, (Vector)arg7, (Vector)arg8) -> None :
| docstring
|
| value(...)
| value( (SuperFunctional)arg1, (str)arg2) -> Vector :
| docstring
|
| x_alpha(...)
| x_alpha( (SuperFunctional)arg1) -> float :
| docstring
|
| x_functional(...)
| x_functional( (SuperFunctional)arg1, (str)arg2) -> Functional :
| docstring
|
| x_omega(...)
| x_omega( (SuperFunctional)arg1) -> float :
| docstring
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| blank(...)
| blank() -> SuperFunctional :
| docstring
|
| build(...)
| build( (str)arg1, (int)arg2, (int)arg3) -> SuperFunctional :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class SymmetryOperation(Boost.Python.instance)
| docstring
|
| Method resolution order:
| SymmetryOperation
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| E(...)
| E( (SymmetryOperation)arg1) -> None :
| docstring
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __init__( (object)arg1, (SymmetryOperation)arg2) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| c2_x(...)
| c2_x( (SymmetryOperation)arg1) -> None :
| docstring
|
| c2_y(...)
| c2_y( (SymmetryOperation)arg1) -> None :
| docstring
|
| i(...)
| i( (SymmetryOperation)arg1) -> None :
| docstring
|
| operate(...)
| operate( (SymmetryOperation)arg1, (SymmetryOperation)arg2) -> SymmetryOperation :
| docstring
|
| rotate_n(...)
| rotate_n( (SymmetryOperation)arg1, (int)arg2) -> None :
| docstring
|
| rotate_theta(...)
| rotate_theta( (SymmetryOperation)arg1, (float)arg2) -> None :
| docstring
|
| sigma_xy(...)
| sigma_xy( (SymmetryOperation)arg1) -> None :
| docstring
|
| sigma_xz(...)
| sigma_xz( (SymmetryOperation)arg1) -> None :
| docstring
|
| sigma_yz(...)
| sigma_yz( (SymmetryOperation)arg1) -> None :
| docstring
|
| trace(...)
| trace( (SymmetryOperation)arg1) -> float :
| docstring
|
| transform(...)
| transform( (SymmetryOperation)arg1, (SymmetryOperation)arg2) -> SymmetryOperation :
| docstring
|
| transpose(...)
| transpose( (SymmetryOperation)arg1) -> None :
| docstring
|
| unit(...)
| unit( (SymmetryOperation)arg1) -> None :
| docstring
|
| zero(...)
| zero( (SymmetryOperation)arg1) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 96
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Vector(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Vector
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __getitem__(...)
| __getitem__( (Vector)arg1, (int)arg2) -> float :
| docstring
|
| __getitem__( (Vector)arg1, (tuple)arg2) -> float :
| docstring
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __init__( (object)arg1, (int)arg2) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| __setitem__(...)
| __setitem__( (Vector)arg1, (int)arg2, (float)arg3) -> None :
| docstring
|
| __setitem__( (Vector)arg1, (tuple)arg2, (float)arg3) -> None :
| docstring
|
| dim(...)
| dim( (Vector)arg1, (int)arg2) -> int :
| docstring
|
| get(...)
| get( (Vector)arg1, (int)arg2) -> float :
| docstring
|
| get( (Vector)arg1, (int)arg2, (int)arg3) -> float :
| docstring
|
| nirrep(...)
| nirrep( (Vector)arg1) -> int :
| docstring
|
| print_out(...)
| print_out( (Vector)arg1) -> None :
| docstring
|
| scale(...)
| scale( (Vector)arg1, (float)arg2) -> None :
| docstring
|
| set(...)
| set( (Vector)arg1, (int)arg2, (float)arg3) -> None :
| docstring
|
| set( (Vector)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Vector3(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Vector3
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __add__(...)
| __add__( (Vector3)arg1, (Vector3)arg2) -> object
|
| __getitem__(...)
| __getitem__( (Vector3)arg1, (int)arg2) -> float :
| docstring
|
| __iadd__(...)
| __iadd__( (object)arg1, (Vector3)arg2) -> object
|
| __imul__(...)
| __imul__( (object)arg1, (float)arg2) -> object
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __init__( (object)arg1, (float)arg2) -> None
|
| __init__( (object)arg1, (float)arg2, (float)arg3, (float)arg4) -> None
|
| __init__( (object)arg1, (Vector3)arg2) -> None
|
| __isub__(...)
| __isub__( (object)arg1, (Vector3)arg2) -> object
|
| __neg__(...)
| __neg__( (Vector3)arg1) -> object
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| __str__(...)
| __str__( (Vector3)arg1) -> str :
| docstring
|
| __sub__(...)
| __sub__( (Vector3)arg1, (Vector3)arg2) -> object
|
| cross(...)
| cross( (Vector3)arg1, (Vector3)arg2) -> Vector3 :
| docstring
|
| distance(...)
| distance( (Vector3)arg1, (Vector3)arg2) -> float :
| docstring
|
| dot(...)
| dot( (Vector3)arg1, (Vector3)arg2) -> float :
| docstring
|
| norm(...)
| norm( (Vector3)arg1) -> float :
| docstring
|
| normalize(...)
| normalize( (Vector3)arg1) -> None :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 40
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class View(Boost.Python.instance)
| Method resolution order:
| View
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __call__(...)
| __call__( (View)arg1) -> Matrix :
| docstring
|
| __init__(...)
| __init__( (object)arg1, (Matrix)arg2, (Dimension)arg3, (Dimension)arg4) -> None
|
| __init__( (object)arg1, (Matrix)arg2, (Dimension)arg3, (Dimension)arg4, (Dimension)arg5, (Dimension)arg6) -> None
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Wavefunction(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Wavefunction
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| Ca(...)
| Ca( (Wavefunction)arg1) -> Matrix :
| docstring
|
| Cb(...)
| Cb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| Da(...)
| Da( (Wavefunction)arg1) -> Matrix :
| docstring
|
| Db(...)
| Db( (Wavefunction)arg1) -> Matrix :
| docstring
|
| Fa(...)
| Fa( (Wavefunction)arg1) -> Matrix :
| docstring
|
| Fb(...)
| Fb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| add_postiteration_callback(...)
| add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| add_preiteration_callback(...)
| add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| alpha_orbital_space(...)
| alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| basisset(...)
| basisset( (Wavefunction)arg1) -> BasisSet :
| docstring
|
| beta_orbital_space(...)
| beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| energy(...)
| energy( (Wavefunction)arg1) -> float :
| docstring
|
| epsilon_a(...)
| epsilon_a( (Wavefunction)arg1) -> Vector :
| docstring
|
| epsilon_b(...)
| epsilon_b( (Wavefunction)arg1) -> Vector :
| docstring
|
| frequencies(...)
| frequencies( (Wavefunction)arg1) -> Vector :
| docstring
|
| gradient(...)
| gradient( (Wavefunction)arg1) -> Matrix :
| docstring
|
| molecule(...)
| molecule( (Wavefunction)arg1) -> Molecule :
| docstring
|
| nirrep(...)
| nirrep( (Wavefunction)arg1) -> int :
| docstring
|
| nmo(...)
| nmo( (Wavefunction)arg1) -> int :
| docstring
|
| nso(...)
| nso( (Wavefunction)arg1) -> int :
| docstring
|
| sobasisset(...)
| sobasisset( (Wavefunction)arg1) -> SOBasisSet :
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class matrix_vector(Boost.Python.instance)
| docstring
|
| Method resolution order:
| matrix_vector
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __contains__(...)
| __contains__( (matrix_vector)arg1, (object)arg2) -> bool
|
| __delitem__(...)
| __delitem__( (matrix_vector)arg1, (object)arg2) -> None
|
| __getitem__(...)
| __getitem__( (object)arg1, (object)arg2) -> object
|
| __init__(...)
| __init__( (object)arg1) -> None
|
| __iter__(...)
| __iter__( (object)arg1) -> object
|
| __len__(...)
| __len__( (matrix_vector)arg1) -> int
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| __setitem__(...)
| __setitem__( (matrix_vector)arg1, (object)arg2, (object)arg3) -> None
|
| append(...)
| append( (matrix_vector)arg1, (object)arg2) -> None
|
| extend(...)
| extend( (matrix_vector)arg1, (object)arg2) -> None
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 40
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
FUNCTIONS
DASUM(...)
DASUM( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4) -> float :
docstring
DAXPY(...)
DAXPY( (int)arg1, (int)arg2, (float)arg3, (Vector)arg4, (int)arg5, (Vector)arg6, (int)arg7) -> None :
docstring
DCOPY(...)
DCOPY( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6) -> None :
docstring
DDOT(...)
DDOT( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6) -> float :
docstring
DGBMV(...)
DGBMV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (int)arg5, (int)arg6, (float)arg7, (Matrix)arg8, (int)arg9, (Vector)arg10, (int)arg11, (float)arg12, (Vector)arg13, (int)arg14) -> None :
docstring
DGEEV(...)
DGEEV( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (Vector)arg7, (Vector)arg8, (Matrix)arg9, (int)arg10, (Matrix)arg11, (int)arg12, (Vector)arg13, (int)arg14) -> int :
docstring
DGEMM(...)
DGEMM( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (int)arg6, (float)arg7, (Matrix)arg8, (int)arg9, (Matrix)arg10, (int)arg11, (float)arg12, (Matrix)arg13, (int)arg14) -> None :
docstring
DGEMV(...)
DGEMV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (float)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9, (float)arg10, (Vector)arg11, (int)arg12) -> None :
docstring
DGER(...)
DGER( (int)arg1, (int)arg2, (int)arg3, (float)arg4, (Vector)arg5, (int)arg6, (Vector)arg7, (int)arg8, (Matrix)arg9, (int)arg10) -> None :
docstring
DGETRF(...)
DGETRF( (int)arg1, (int)arg2, (int)arg3, (Matrix)arg4, (int)arg5, (IntVector)arg6) -> int :
docstring
DGETRI(...)
DGETRI( (int)arg1, (int)arg2, (Matrix)arg3, (int)arg4, (IntVector)arg5, (Vector)arg6, (int)arg7) -> int :
docstring
DGETRS(...)
DGETRS( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (IntVector)arg7, (Matrix)arg8, (int)arg9) -> int :
docstring
DNRM2(...)
DNRM2( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4) -> float :
docstring
DPOTRF(...)
DPOTRF( (int)arg1, (str)arg2, (int)arg3, (Matrix)arg4, (int)arg5) -> int :
docstring
DPOTRI(...)
DPOTRI( (int)arg1, (str)arg2, (int)arg3, (Matrix)arg4, (int)arg5) -> int :
docstring
DPOTRS(...)
DPOTRS( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (Matrix)arg7, (int)arg8) -> int :
docstring
DROT(...)
DROT( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6, (float)arg7, (float)arg8) -> None :
docstring
DSBMV(...)
DSBMV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (float)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9, (float)arg10, (Vector)arg11, (int)arg12) -> None :
docstring
DSCAL(...)
DSCAL( (int)arg1, (int)arg2, (float)arg3, (Vector)arg4, (int)arg5) -> None :
docstring
DSWAP(...)
DSWAP( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6) -> None :
docstring
DSYEV(...)
DSYEV( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (Vector)arg7, (Vector)arg8, (int)arg9) -> int :
docstring
DSYMM(...)
DSYMM( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (float)arg6, (Matrix)arg7, (int)arg8, (Matrix)arg9, (int)arg10, (float)arg11, (Matrix)arg12, (int)arg13) -> None :
docstring
DSYMV(...)
DSYMV( (int)arg1, (str)arg2, (int)arg3, (float)arg4, (Matrix)arg5, (int)arg6, (Vector)arg7, (int)arg8, (float)arg9, (Vector)arg10, (int)arg11) -> None :
docstring
DSYR(...)
DSYR( (int)arg1, (str)arg2, (int)arg3, (float)arg4, (Vector)arg5, (int)arg6, (Matrix)arg7, (int)arg8) -> None :
docstring
DSYR2(...)
DSYR2( (int)arg1, (str)arg2, (int)arg3, (float)arg4, (Vector)arg5, (int)arg6, (Vector)arg7, (int)arg8, (Matrix)arg9, (int)arg10) -> None :
docstring
DSYR2K(...)
DSYR2K( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (float)arg6, (Matrix)arg7, (int)arg8, (Matrix)arg9, (int)arg10, (float)arg11, (Matrix)arg12, (int)arg13) -> None :
docstring
DSYRK(...)
DSYRK( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (float)arg6, (Matrix)arg7, (int)arg8, (float)arg9, (Matrix)arg10, (int)arg11) -> None :
docstring
DSYSV(...)
DSYSV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (IntVector)arg7, (Matrix)arg8, (int)arg9, (Vector)arg10, (int)arg11) -> int :
docstring
DTBMV(...)
DTBMV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (int)arg6, (Matrix)arg7, (int)arg8, (Vector)arg9, (int)arg10) -> None :
docstring
DTBSV(...)
DTBSV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (int)arg6, (Matrix)arg7, (int)arg8, (Vector)arg9, (int)arg10) -> None :
docstring
DTRMM(...)
DTRMM( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (str)arg5, (int)arg6, (int)arg7, (float)arg8, (Matrix)arg9, (int)arg10, (Matrix)arg11, (int)arg12) -> None :
docstring
DTRMV(...)
DTRMV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9) -> None :
docstring
DTRSM(...)
DTRSM( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (str)arg5, (int)arg6, (int)arg7, (float)arg8, (Matrix)arg9, (int)arg10, (Matrix)arg11, (int)arg12) -> None :
docstring
DTRSV(...)
DTRSV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9) -> None :
docstring
IDAMAX(...)
IDAMAX( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4) -> int :
docstring
adc(...)
adc() -> float :
docstring
add_user_basis_file(...)
add_user_basis_file( (str)arg1) -> None :
docstring
benchmark_blas1(...)
benchmark_blas1( (int)arg1, (float)arg2) -> None :
docstring
benchmark_blas2(...)
benchmark_blas2( (int)arg1, (float)arg2) -> None :
docstring
benchmark_blas3(...)
benchmark_blas3( (int)arg1, (float)arg2, (int)arg3) -> None :
docstring
benchmark_disk(...)
benchmark_disk( (int)arg1, (float)arg2) -> None :
docstring
benchmark_integrals(...)
benchmark_integrals( (int)arg1, (float)arg2) -> None :
docstring
benchmark_math(...)
benchmark_math( (float)arg1) -> None :
docstring
ccdensity(...)
ccdensity() -> float :
docstring
ccenergy(...)
ccenergy() -> float :
docstring
cceom(...)
cceom() -> float :
docstring
cchbar(...)
cchbar() -> float :
docstring
cclambda(...)
cclambda() -> float :
docstring
ccresponse(...)
ccresponse() -> float :
docstring
ccsort(...)
ccsort() -> float :
docstring
cctriples(...)
cctriples() -> float :
docstring
clean(...)
clean() -> None :
Function to remove scratch files. Call between independent jobs.
close_outfile(...)
close_outfile() -> None :
docstring
dcft(...)
dcft() -> float :
docstring
deriv(...)
deriv() -> int :
docstring
detci(...)
detci() -> float :
docstring
dfmp2(...)
dfmp2() -> float :
docstring
fd_1_0(...)
fd_1_0( (list)arg1) -> PsiReturnType :
docstring
fd_freq_0(...)
fd_freq_0( (list)arg1, (int)arg2) -> PsiReturnType :
docstring
fd_freq_1(...)
fd_freq_1( (list)arg1, (int)arg2) -> PsiReturnType :
docstring
fd_geoms_1_0(...)
fd_geoms_1_0() -> matrix_vector :
docstring
fd_geoms_freq_0(...)
fd_geoms_freq_0( (int)arg1) -> matrix_vector :
docstring
fd_geoms_freq_1(...)
fd_geoms_freq_1( (int)arg1) -> matrix_vector :
docstring
fd_geoms_hessian_0(...)
fd_geoms_hessian_0() -> matrix_vector :
docstring
fd_hessian_0(...)
fd_hessian_0( (list)arg1) -> PsiReturnType :
docstring
flush_outfile(...)
flush_outfile() -> None :
docstring
get_active_molecule(...)
get_active_molecule() -> Molecule :
docstring
get_global_option(...)
get_global_option( (str)arg1) -> object :
docstring
get_global_option_list(...)
get_global_option_list() -> list :
docstring
get_gradient(...)
get_gradient() -> Matrix :
docstring
get_input_directory(...)
get_input_directory() -> str :
docstring
get_local_option(...)
get_local_option( (str)arg1, (str)arg2) -> object :
docstring
get_memory(...)
get_memory() -> int :
docstring
get_option(...)
get_option( (str)arg1) -> object :
docstring
get_variable(...)
get_variable( (str)arg1) -> float :
docstring
has_global_option_changed(...)
has_global_option_changed( (str)arg1) -> bool :
docstring
has_local_option_changed(...)
has_local_option_changed( (str)arg1, (str)arg2) -> bool :
docstring
has_option_changed(...)
has_option_changed( (str)arg1) -> bool :
docstring
libfock(...)
libfock() -> int :
docstring
mcscf(...)
mcscf() -> float :
docstring
me(...)
me() -> int :
docstring
mints(...)
mints() -> int :
docstring
mp2(...)
mp2() -> float :
docstring
mrcc_generate_input(...)
mrcc_generate_input( (dict)arg1) -> PsiReturnType :
docstring
mrcc_load_densities(...)
mrcc_load_densities( (dict)arg1) -> PsiReturnType :
docstring
nproc(...)
nproc() -> int :
docstring
nthread(...)
nthread() -> int :
docstring
nuclear_dipole(...)
nuclear_dipole( (Molecule)arg1) -> Vector :
docstring
omp2(...)
omp2() -> int :
docstring
opt_clean(...)
opt_clean() -> None :
docstring
optking(...)
optking() -> int :
docstring
outfile_name(...)
outfile_name() -> str :
docstring
plugin(...)
plugin( (str)arg1) -> int :
docstring
plugin_close(...)
plugin_close( (str)arg1) -> None :
docstring
plugin_close_all(...)
plugin_close_all() -> None :
docstring
plugin_load(...)
plugin_load( (str)arg1) -> int :
docstring
prepare_options_for_module(...)
prepare_options_for_module( (str)arg1) -> None :
docstring
print_global_options(...)
print_global_options() -> None :
docstring
print_options(...)
print_options() -> None :
docstring
print_out(...)
print_out( (str)arg1) -> None :
docstring
print_variables(...)
print_variables() -> None :
docstring
psi_top_srcdir(...)
psi_top_srcdir() -> str :
docstring
psimrcc(...)
psimrcc() -> float :
docstring
reference_wavefunction(...)
reference_wavefunction() -> Wavefunction :
docstring
reopen_outfile(...)
reopen_outfile() -> None :
docstring
revoke_global_option_changed(...)
revoke_global_option_changed( (str)arg1) -> None :
docstring
revoke_local_option_changed(...)
revoke_local_option_changed( (str)arg1, (str)arg2) -> None :
docstring
revoke_option_changed(...)
revoke_option_changed( (str)arg1) -> None :
docstring
sapt(...)
sapt() -> float :
docstring
scf(...)
scf( (object)arg1, (object)arg2) -> float :
docstring
scf() -> float :
docstring
scfgrad(...)
scfgrad() -> int :
docstring
set_active_molecule(...)
set_active_molecule( (Molecule)arg1) -> None :
docstring
set_global_option(...)
set_global_option( (str)arg1, (str)arg2) -> bool :
docstring
set_global_option( (str)arg1, (float)arg2) -> bool :
docstring
set_global_option( (str)arg1, (int)arg2) -> bool :
docstring
set_global_option( (str)arg1, (list)arg2 [, (object)arg3]) -> bool
set_global_option_python(...)
set_global_option_python( (str)arg1, (object)arg2) -> bool :
docstring
set_gradient(...)
set_gradient( (Matrix)arg1) -> None :
docstring
set_local_option(...)
set_local_option( (str)arg1, (str)arg2, (str)arg3) -> bool :
docstring
set_local_option( (str)arg1, (str)arg2, (float)arg3) -> bool :
docstring
set_local_option( (str)arg1, (str)arg2, (int)arg3) -> bool :
docstring
set_local_option( (str)arg1, (str)arg2, (list)arg3 [, (object)arg4]) -> bool
set_local_option_python(...)
set_local_option_python( (str)arg1, (object)arg2) -> None :
docstring
set_memory(...)
set_memory( (int)arg1) -> None :
docstring
set_nthread(...)
set_nthread( (int)arg1) -> None :
docstring
set_parent_symmetry(...)
set_parent_symmetry( (str)arg1) -> None :
docstring
set_variable(...)
set_variable( (str)arg1, (float)arg2) -> None :
docstring
stability(...)
stability() -> int :
docstring
transqt(...)
transqt() -> float :
docstring
transqt2(...)
transqt2() -> float :
docstring
version(...)
version() -> str :
docstring
DATA
Ascending = PsiMod.DiagonalizeOrder.Ascending
Balk = PsiMod.PsiReturnType.Balk
Descending = PsiMod.DiagonalizeOrder.Descending
EndLoop = PsiMod.PsiReturnType.EndLoop
Failure = PsiMod.PsiReturnType.Failure
Success = PsiMod.PsiReturnType.Success
