Function Reference

The following section contains a detailed description of all modules present in ORBKIT.

orbkit.qcinfo

Module for processing the data read from the output files of quantum chemical software.

class orbkit.qcinfo.CIinfo(method='ci')

Class managing all information from the from the output files of quantum chemical software for CI calculations.

The CI related features are in ongoing development.

class orbkit.qcinfo.QCinfo

Class managing all information from the from the output files of quantum chemical software.

See Central Variables in the manual for details.

atoms(bbox=None, **kwargs)

Create an ASE atoms object. (cf. https://wiki.fysik.dtu.dk/ase/ase/atoms.html )

Parameters:

bbox : list of floats (bbox=[xmin,xmax,ymin,ymax,zmin,zmax]), optional

If not None, sets the unit cell to the grid boundaries and moves the molecule in its center.

Returns:

atoms : Atoms object

See https://wiki.fysik.dtu.dk/ase/ase/atoms.html for details

Note

ASE has to be in the PYTHONPATH

format_geo()

Converts geo_info and geo_spec to a universal format.

get_ase_atoms(bbox=None, **kwargs)

Create an ASE atoms object. (cf. https://wiki.fysik.dtu.dk/ase/ase/atoms.html )

Parameters:

bbox : list of floats (bbox=[xmin,xmax,ymin,ymax,zmin,zmax]), optional

If not None, sets the unit cell to the grid boundaries and moves the molecule in its center.

Returns:

atoms : Atoms object

See https://wiki.fysik.dtu.dk/ase/ase/atoms.html for details

Note

ASE has to be in the PYTHONPATH

get_bc(matrix=None, is_vector=False)

Calculates Barycenter for scalar field

get_coc()

Computes the center of charge.

get_com(nuc_list=None)

Computes the center of mass.

select_spin(restricted, spin=None)

For an unrestricted calculation, the name of the MO (‘sym’ keyword in qc.mo_spec) is modified, e.g., 3.1_b for MO 3.1 with beta spin and 3.1_a for MO 3.1 with alpha spin. For restricted calculation, the ‘spin’ keyword from qc.mo_spec is removed.

Parameters:

restricted : bool

If True, removes the ‘spin’ keyword from qc.mo_spec.

spin : {None, ‘alpha’, or ‘beta’}, optional

If not None, returns exclusively ‘alpha’ or ‘beta’ molecular orbitals.

sort_mo_sym()

Sorts mo_spec by symmetry.

todict()

Converts all essential variables into a dictionary.

view(select=slice(None, None, None), bbox=None, **kwargs)

Opens ase-gui with the atoms of the QCinfo class. (cf. https://wiki.fysik.dtu.dk/ase/ase/visualize/visualize.html )

Parameters:

select : slice or (array of int), default: all atoms

Specifies the atoms to be shown.

bbox : list of floats (bbox=[xmin,xmax,ymin,ymax,zmin,zmax]), optional

If not None, sets the unit cell to the grid boundaries and moves the molecule in its center.

Note

ASE has to be in the PYTHONPATH

orbkit.qcinfo.get_atom_symbol(atom)

Returns the atomic symbol of a given atom.

Parameters:

atom : int or str

Contains the atomic number of the atom.

Returns:

symbol : str

Contains the atomic symbol.

orbkit.qcinfo.read_nist()

Reads and converts the atomic masses from the “Linearized ASCII Output”, see http://physics.nist.gov.

orbkit.qcinfo.standard_mass(atom)

Returns the standard atomic mass of a given atom.

Parameters:

atom : int or str

Contains the name or atomic number of the atom.

Returns:

mass : float

Contains the atomic mass in atomic units.

orbkit.options

Module containing and processing all orbkit options.

Functions for developers

orbkit.options.get_options()

Returns all possible options and their value.

orbkit.options.check_options(error=<function raise_error>, display=<function print_message>, interactive=False, info=True, check_io=True)

Checks options for errors.

Parameters:

error : function, optional

Handles the errors.

display : function, optional

Handles the print commands.

interactive : bool, optional

If True and a file does not exist, asks the user to insert name of existing file.

info : bool, optional

If True, some additional information is printed.

Default Error and Exception Handling:  Prints the errors and continues.

orbkit.options.check_if_exists(fid, what='', error=<class 'OSError'>, display=<built-in method write of _io.TextIOWrapper object>, interactive=False)

Checks the existence of a file.

Parameters:

fid : string

Specifies filename of the requested file.

what : string, optional

Describes the file.

error : function, optional

Handles the errors.

display : function, optional

Handles the print commands.

interactive : bool, optional

If True and a file does not exist, asks the user to insert name of existing file.

Returns:

fid : string

Specifies filename of the requested file.

Parameters

orbkit.options.itypes = ['molden', 'aomix', 'gamess', 'gaussian.log', 'gaussian.fchk', 'wfn', 'wfx', 'cclib', 'orbkit.dump']

Specifies possible input types.

orbkit.options.otypes = ['h5', 'cb', 'am', 'hx', 'vmd', 'mayavi']

Specifies possible output types.

orbkit.options.drv_options = ['None', 'x', 'y', 'z', 'xx', 'yy', 'zz', 'x2', 'y2', 'z2', 'xy', 'yx', 'xz', 'zx', 'yz', 'zy']

Specifies possible derivative variables.

orbkit.main

Module for controlling all computational tasks.

orbkit.main.init(reset_display=True)

Resets all orbkit.options and orbkit.display.

orbkit.main.run_orbkit(use_qc=None, check_options=True, standalone=False)

Controls the execution of all computational tasks.

Parameters:

use_qc : QCinfo, optional

If not None, the reading of a quantum chemistry output is omitted and the given QCinfo class is used for all computational tasks. (See Central Variables in the manual for details on QCinfo.)

check_options : bool, optional

If True, the specified options will be validated.

Returns:

data : type and shape depend on the options.

Contains orbkit’s output. See ORBKIT’s High-Level Interface in the manual for details.

orbkit.main.run_standalone()

Starts orbkit as a standalone program using parser options (orbkit.core.init_parser).

orbkit.read

Module for reading the output files of quantum chemical software.

orbkit.read.convert_cclib(ccData, all_mo=False, spin=None)

Converts a ccData class created by cclib to an instance of orbkit’s QCinfo class.

Parameters:

ccData : class

Contains the input data created by cclib.

all_mo : bool, optional

If True, all molecular orbitals are returned.

spin : {None, ‘alpha’, or ‘beta’}, optional

If not None, returns exclusively ‘alpha’ or ‘beta’ molecular orbitals.

Returns:

qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :

See Central Variables for details.

orbkit.read.main_read(filename, itype='molden', all_mo=False, spin=None, cclib_parser=None, **kwargs)

Calls the requested read function.

Parameters:

filename : str

Specifies the filename for the input file.

itype : str, choices={‘molden’, ‘gamess’, ‘gaussian.log’, ‘gaussian.fchk’, ‘aomix’, ‘cclib’}

Specifies the type of the input file.

all_mo : bool, optional

If True, all molecular orbitals are returned.

spin : {None, ‘alpha’, or ‘beta’}, optional

If not None, returns exclusively ‘alpha’ or ‘beta’ molecular orbitals.

cclib_parser : str

If itype is ‘cclib’, specifies the cclib.parser.

Returns:

qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :

See Central Variables for details.

Note:

All additional keyword arguments are forwarded to the reading functions.

orbkit.read.mo_select(mo_spec, fid_mo_list, strict=False)

Selects molecular orbitals from an external file or a list of molecular orbital labels.

Parameters:

mo_spec :

See Central Variables for details.

strict : bool, optional

If True, orbkit will follow strictly the fid_mo_list, i.e., the order of the molecular orbitals will be kept and multiple occurrences of items will evoke multiple calculations of the respective molecular orbitals.

fid_mo_list : str, ‘all_mo’, or list

If fid_mo_list is a str, specifies the filename of the molecular orbitals list.

If fid_mo_list is ‘all_mo’, creates a list containing all molecular orbitals.

If fid_mo_list is a list, provides a list (or a list of lists) of molecular orbital labels.

Supported Formats:

Integer List (Counting from ONE!):

1       2       3
5       4
homo    lumo+2:lumo+4

List with Symmetry Labels:

1.1     2.1     1.3
1.1     4.1
4.1     2.3     2.1

Returns:

Dictionary with following Members:

mo:

• List of molecular orbital labels.

mo_ii:

• List of molecular orbital indices.

mo_spec:

• Selected elements of mo_spec. See Central Variables for details.

mo_in_file:

• List of molecular orbital labels within the fid_mo_list file.

sym_select:

• If True, symmetry labels have been used.

..attention:

For unrestricted calculations, orbkit adds _a (alpha) or _b (beta) to the symmetry labels, e.g., 1.1_a. If you have specified the option spin=alpha or spin=beta, only the alpha or the beta orbitals are taken into account for the counting within the Integer List.

orbkit.read.read_aomix(filename, all_mo=False, spin=None, i_md=-1, interactive=True, created_by_tmol=True, **kwargs)

Reads all information desired from a aomix file.

Parameters:

filename : str

Specifies the filename for the input file.

all_mo : bool, optional

If True, all molecular orbitals are returned.

spin : {None, ‘alpha’, or ‘beta’}, optional

If not None, returns exclusively ‘alpha’ or ‘beta’ molecular orbitals.

i_md : int, default=-1

Selects the [AOMix Format] section of the output file.

interactive : bool

If True, the user is asked to select the different sets.

created_by_tmol : bool

If True and if Cartesian basis set is found, the molecular orbital coefficients will be converted.

Returns:

qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :

See Central Variables for details.

orbkit.read.read_gamess(filename, all_mo=False, spin=None, read_properties=False, **kwargs)

Reads all information desired from a Gamess-US output file.

Parameters:

filename : str

Specifies the filename for the input file.

all_mo : bool, optional

If True, all molecular orbitals are returned.

Returns:

qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :

See Central Variables for details.

orbkit.read.read_gaussian_fchk(filename, all_mo=False, spin=None, **kwargs)

Reads all information desired from a Gaussian FChk file.

Parameters:

filename : str

Specifies the filename for the input file.

all_mo : bool, optional

If True, all molecular orbitals are returned.

Returns:

qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :

See Central Variables for details.

orbkit.read.read_gaussian_log(filename, all_mo=False, spin=None, orientation='standard', i_link=-1, i_geo=-1, i_ao=-1, i_mo=-1, interactive=True, **kwargs)

Reads all information desired from a Gaussian .log file.

Parameters:

filename : str

Specifies the filename for the input file.

all_mo : bool, optional

If True, all molecular orbitals are returned.

spin : {None, ‘alpha’, or ‘beta’}, optional

If not None, returns exclusively ‘alpha’ or ‘beta’ molecular orbitals.

orientation : string, choices={‘input’, ‘standard’}, optional

Specifies orientation of the molecule in Gaussian nomenclature. [1]

i_link : int, default=-1

Selects the file for linked Gaussian jobs.

i_geo : int, default=-1

Selects the geometry section of the output file.

i_ao : int, default=-1

Selects the atomic orbital section of the output file.

i_mo : int, default=-1

Selects the molecular orbital section of the output file.

interactive : bool

If True, the user is asked to select the different sets.

Returns:

qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, ao_spherical, mo_spec, etot :

See Central Variables for details.

[1]	Attention: The MOs in the output are only valid for the standard orientation!

orbkit.read.read_molden(filename, all_mo=False, spin=None, i_md=-1, interactive=True, **kwargs)

Reads all information desired from a molden file.

Parameters:

filename : str

Specifies the filename for the input file.

all_mo : bool, optional

If True, all molecular orbitals are returned.

spin : {None, ‘alpha’, or ‘beta’}, optional

If not None, returns exclusively ‘alpha’ or ‘beta’ molecular orbitals.

i_md : int, default=-1

Selects the [Molden Format] section of the output file.

interactive : bool

If True, the user is asked to select the different sets.

Returns:

qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :

See Central Variables for details.

orbkit.read.read_wfn(filename, all_mo=False, spin=None, **kwargs)

Reads all information desired from a wfn file.

Parameters:

filename : str

Specifies the filename for the input file.

all_mo : bool, optional

If True, all molecular orbitals are returned.

Returns:

qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :

See Central Variables for details.

orbkit.read.read_wfx(filename, all_mo=False, spin=None, **kwargs)

Reads all information desired from a wfn file.

Parameters:

filename : str

Specifies the filename for the input file.

all_mo : bool, optional

If True, all molecular orbitals are returned.

spin : {None, ‘alpha’, or ‘beta’}, optional

If not None, returns exclusively ‘alpha’ or ‘beta’ molecular orbitals.

Returns:

qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :

See Central Variables for details.

orbkit.read.read_with_cclib(filename, cclib_parser=None, all_mo=False, spin=None, **kwargs)

Reads all information desired using cclib.

Parameters:

filename : str

Specifies the filename for the input file.

cclib_parser : str

If itype is ‘cclib’, specifies the cclib.parser.

all_mo : bool, optional

If True, all molecular orbitals are returned.

spin : {None, ‘alpha’, or ‘beta’}, optional

If not None, returns exclusively ‘alpha’ or ‘beta’ molecular orbitals.

Returns:

qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :

See Central Variables for details.

orbkit.read.spin_check(spin, restricted, has_alpha, has_beta)

Check if spin keyword is valid.

orbkit.grid

Module for creating and manipulating the grid on which all computations are performed.

orbkit.grid.N_ = [101, 101, 101]

Specifies the number of grid points (regular grid).

orbkit.grid.adjust_to_geo(qc, extend=5.0, step=0.1)

Adjusts the grid boundaries to the molecular geometry.

Parameters:

qc : QCinfo class

See Central Variables for details.

extend : float

Specifies the value by which the grid boundaries are extended in each direction.

step : float

Specifies the grid spacing.

orbkit.grid.center_grid(ac, display=<built-in method write of _io.TextIOWrapper object>)

Centers the grid to the point ac and to the origin (0,0,0).

orbkit.grid.cyl2cart_vector(r, phi, zed)

Converts a cylindrical regular grid matrix (r, phi, zed) to a Cartesian grid matrix (vector grid) with the shape (3, (Nr*Nphi*Nzed)).

Parameters:

r : numpy.ndarray, shape=(Nr,)

Specifies radial distance.

phi : numpy.ndarray, shape=(Nphi,)

Specifies azimuth angle.

zed : numpy.ndarray, shape=(Nz,)

Specifies z distance.

orbkit.grid.d3r = 0.0

A volume element

orbkit.grid.delta_ = array([[0.], [0.], [0.]])

Contains the grid spacing.

orbkit.grid.get_grid(start='\t')

Returns a string describing the current x-, y-, z-grid.

orbkit.grid.get_shape()

Returns the shape of the grid.

orbkit.grid.grid2vector()

Converts the regular grid characterized by x-, y-, z-vectors to a (3, (Nx*Ny*Nz)) grid matrix (vector grid). Reverse operation: orbkit.grid.vector2grid

orbkit.grid.grid_init(is_vector=False, force=False)

Sets up the regular x-, y-, z-grid specified by the global lists:

min_:List of minimum grid values max_:List of maximum grid values N_:List of number of grid points

Parameters:

is_vector : bool, optional

If True, converts the regular grid to a vector grid.

orbkit.grid.grid_sym_op(symop)

Executes given symmetry operation on vector grid

orbkit.grid.grid_translate(dx, dy, dz)

Translates the grid by (dx,dy,dz).

orbkit.grid.init(is_vector=False, force=False)

Sets up the regular x-, y-, z-grid specified by the global lists:

min_:List of minimum grid values max_:List of maximum grid values N_:List of number of grid points

Parameters:

is_vector : bool, optional

If True, converts the regular grid to a vector grid.

orbkit.grid.init_grid(is_vector=False, force=False)

Sets up the regular x-, y-, z-grid specified by the global lists:

min_:List of minimum grid values max_:List of maximum grid values N_:List of number of grid points

Parameters:

is_vector : bool, optional

If True, converts the regular grid to a vector grid.

orbkit.grid.inversion()

Transfer matrix representation for inversion

orbkit.grid.is_initialized = False

If True, the grid is assumed to be initialized.

orbkit.grid.is_regular = False

If True, the grid is assumed to be regular, i.e., a conversion of a vector grid to a regular grid is possible, if N_ is set.

orbkit.grid.is_vector = True

If True, the grid is assumed to be vector grid.

orbkit.grid.matrix_grid2vector(matrix)

Converts the (Nx,Ny,Nz) data matrix back to the regular grid (Nx,Nz,Ny)

orbkit.grid.matrix_vector2grid(matrix, Nx=None, Ny=None, Nz=None)

Converts the (Nx*Ny*Nz) data matrix back to the (Nx,Nz,Ny)

orbkit.grid.max_ = [8.0, 8.0, 8.0]

Specifies maximum grid values (regular grid).

orbkit.grid.min_ = [-8.0, -8.0, -8.0]

Specifies minimum grid values (regular grid).

orbkit.grid.mv2g(**kwargs)

Converts all numpy.ndarrays given as the keyword arguments (**kwargs) from a vector grid of shape=(…, Nx*Ny*Nz, …,) to a regular grid of shape=(…, Nx, Ny, Nz, …,), and, if more than one **kwargs is given, returns it as a dictionary.

Hint: The global values for the grid dimensionality, i.e., grid.N_, are used for reshaping.

orbkit.grid.random_grid(geo_spec, N=1000000.0, scale=0.5)

Creates a normally distributed grid around the atom postions (geo_spec).

Parameters:

geo_spec :

See Central Variables for details.

N : int

Number of points distributed around each atom

scale : float

Width of normal distribution

orbkit.grid.read(filename, comment='#')

Reads a grid from a plain text file.

Parameters:

fid : str

Specifies the filename of the grid file.

Returns:

is_vector : bool

If True, a vector grid is used for the computations.

Supported Formats:

Regular Grid:

# Regular Grid Example File
# Format:
# x xmin xmax Nx
# y ymin ymax Ny
# z zmin zmax Nz

x -5 5 101
y -2 2  51
z  0 0   1 

Vector Grid:

# Vectorized Grid Example File
# The header 'x y z' is mandatory!

x       y       z
-5      -5      0
-4      -5      0
-3      -5      0
0       0       0
2       -1e-1   9.78

Hint: If a line starts with ‘#’, it will be skipped. Please, do not use ‘#’ at the end of a line!

orbkit.grid.reflect(plane)

Creates matrix representation for reflection Plane has to be specified as follows: xy-plane -> plane= numpy.array([0,1]) xz-plane -> plane= numpy.array([0,2]) yz-plane -> plane= numpy.array([1,2])

orbkit.grid.reset_grid()

Resets the grid parameters.

orbkit.grid.rot(ang, axis)

Creates matrix representation for arbitrary rotations Angle has to be defined in radians, e.g., numpy.pi/2.0 Axis has to be specified as follows: x-axis -> axis=0, y-axis -> axis=1, z-axis -> axis=2,

orbkit.grid.set_grid(xnew, ynew, znew, is_vector=None)

Sets the x-, y-, z-grid.

orbkit.grid.sph2cart_vector(r, theta, phi)

Converts a spherical regular grid matrix (r, theta, phi) to a Cartesian grid matrix (vector grid) with the shape (3, (Nr*Ntheta*Nphi)).

Parameters:

r : numpy.ndarray, shape=(Nr,)

Specifies radial distance.

theta : numpy.ndarray, shape=(Ntheta,)

Specifies polar angle.

phi : numpy.ndarray, shape=(Nphi,)

Specifies azimuth angle.

orbkit.grid.todict()

Returns a dictionary containing the current x-, y-, z-grid.

orbkit.grid.tolist()

Returns a list containing the current x-, y-, z-grid.

orbkit.grid.vector2grid(Nx, Ny, Nz)

Converts the (3, (Nx*Ny*Nz)) grid matrix (vector grid) back to the regular grid characterized by the x-, y-, z-vectors. Reverse operation: orbkit.grid.grid2vector

orbkit.grid.x = array([0.])

Contains the x-coordinates.

orbkit.grid.y = array([0.])

Contains the y-coordinates.

orbkit.grid.z = array([0.])

Contains the z-coordinates.

orbkit.core

Module performing all computational tasks.

orbkit.core.ao_creator(geo_spec, ao_spec, ao_spherical=None, drv=None, x=None, y=None, z=None, is_vector=None)

Calculates all contracted atomic orbitals or its derivatives with respect to a specific variable (e.g. drv = ‘x’ or drv = 0).

Parameters:

geo_spec,ao_spec :

See Central Variables in the manual for details.

sel_ao : int

Index of the requested atomic orbital

drv : int or string, {None, ‘x’, ‘y’, ‘z’, 0, 1, 2}, optional

If not None, an analytical calculation of the derivatives for the atomic orbitals with respect to DRV is requested.

x,y,z : None or list of floats, optional

If not None, provides a list of Cartesian coordinates, else the respective coordinates of grid. will be used

is_vector : bool, optional

If True, a vector grid will be applied

Returns:

ao_list : numpy.ndarray, shape=((NAO,) + N)

Contains the computed NAO atomic orbitals on a grid.

orbkit.core.cartesian2spherical(ao_list, ao_spec, ao_spherical)

Transforms the atomic orbitals from a Cartesian Gaussian basis to a (real) pure spherical harmonic Gaussian basis set.

Adapted from H.B. Schlegel and M.J. Frisch, International Journal of Quantum Chemistry, Vol. 54, 83-87 (1995).

Parameters:

ao_list : numpy.ndarray, shape=((NAO,) + N)

Contains the NAO atomic orbitals on a grid.

ao_spec,ao_spherical :

See Central Variables in the manual for details.

Returns:

ao_list_sph : numpy.ndarray, shape=((NAO,) + N)

Contains the NAO spherical atomic orbitals on a grid.

..hint:

The conversion is currently only supported up to g atomic orbitals.

orbkit.core.create_mo_coeff(mo, name='mo')

Converts the input variable to an mo_coeff numpy.ndarray.

Parameters:

mo : list, numpy.ndarray, or mo_spec (cf. Central Variables)

Contains the molecular orbital coefficients of all orbitals.

name : string, optional

Contains a string describing the input variable.

Returns:

mo : numpy.ndarray, shape = (NMO,NAO)

Contains the molecular orbital coefficients of all orbitals.

orbkit.core.get_cart2sph(l, m)

Returns the linear combination required for the transformation Between the Cartesian and (Real) Pure Spherical Harmonic Gaussian basis.

Adapted from H.B. Schlegel and M.J. Frisch, International Journal of Quantum Chemistry, Vol. 54, 83-87 (1995).

Parameters:

l : int

Angular momentum quantum number.

m : int

Magnetic quantum number.

Returns:

cart2sph[l][l+m] : list

Contains the conversion instructions with three elements

1. Exponents of Cartesian basis functions (cf. core.exp): list of tuples
2. The corresponding expansion coefficients: list of floats
3. Global factor

..hint:

The conversion is currently only supported up to g atomic orbitals.

orbkit.core.get_lxlylz(ao_spec, get_assign=False, bincount=False, get_label=False)

Extracts the exponents lx, ly, lz for the Cartesian Gaussians.

Parameters:

ao_spec :

See Central Variables in the manual for details.

get_assign : bool, optional

Specifies, if the index of the atomic orbital shall be returned as well.

Returns:

lxlylz : numpy.ndarray, dtype=numpy.intc, shape = (NAO,3)

Contains the expontents lx, ly, lz for the Cartesian Gaussians.

assign : list of int, optional

Contains the index of the atomic orbital in ao_spec.

orbkit.core.is_mo_spec(mo)

Checks if mo is of mo_spec type. (See Central Variables for details.)

orbkit.core.l_deg(l=0, ao=None, cartesian_basis=True)

Calculates the degeneracy of a given atomic orbitals.

Options:

Works with the molpro output nomenclature for Cartesian Harmonics:

s->’s’, p->[‘x’,’y’,’z’], d-> [‘xx’,’yy’, etc.], etc. e.g., l_deg(ao=’xxy’)

Works with quantum number l for the Cartesian Harmonic:

e.g., l_deg(l=1)

Works with name of the Cartesian Harmonic:

e.g., l_deg(l=’p’)

orbkit.core.mo_creator(ao_list, mo_spec)

Calculates the molecular orbitals.

Parameters:

ao_list : numpy.ndarray, shape=((NAO,) + N)

Contains the NAO atomic orbitals on a grid.

mo_spec : List of dictionaries

See Central Variables for details.

mo_coeff : numpy.ndarray, shape = (NMO,NAO)

Contains the molecular orbital coefficients of all orbitals.

Returns:

mo_list : numpy.ndarray, shape=((NMO,) + N)

Contains the NMO=len(mo_spec) molecular orbitals on a grid.

orbkit.core.rho_compute(qc, calc_ao=False, calc_mo=False, drv=None, laplacian=False, numproc=1, slice_length=10000.0, vector=None, save_hdf5=False, **kwargs)

Calculate the density, the molecular orbitals, or the derivatives thereof.

orbkit divides 3-dimensional regular grids into 2-dimensional slices and 1-dimensional vector grids into 1-dimensional slices of equal length. By default, 3-dimensional grids are used (vector=None). The computational tasks are distributed to the worker processes.

Parameters:

qc : class or dict

QCinfo class or dictionary containing the following attributes/keys. See Central Variables for details.

qc.geo_spec : numpy.ndarray, shape=(3,NATOMS)

See Central Variables for details.

qc.ao_spec : List of dictionaries

See Central Variables for details.

qc.mo_spec : List of dictionaries

See Central Variables for details.

calc_mo : bool, optional

If True, the computation of the molecular orbitals requested is only carried out.

slice_length : int, optional

Specifies the number of points per subprocess.

drv : string or list of strings {None,’x’,’y’, ‘z’, ‘xx’, ‘xy’, …}, optional

If not None, computes the analytical derivative of the requested quantities with respect to DRV.

laplacian : bool, optional

If True, computes the laplacian of the density.

numproc : int

Specifies number of subprocesses for multiprocessing.

grid : module or class, global

Contains the grid, i.e., grid.x, grid.y, and grid.z. If grid.is_initialized is not True, functions runs grid.grid_init().

Returns:

If calc_mo and drv is None:  

• mo_list

If calc_mo and drv is not None:  

• delta_mo_list

If not calc_mo and drv is None:  

• rho

If not calc_mo and drv is not None:  

• rho, delta_rho

If not calc_mo and laplacian:  

• rho, delta_rho, laplacian_rho

mo_list : numpy.ndarray, shape=((NMO,) + N)

Contains the NMO=len(qc.mo_spec) molecular orbitals on a grid.

delta_mo_list : numpy.ndarray, shape=((NDRV,NMO) + N)

Contains the derivatives with respect to drv (NDRV=len(drv)) of the NMO=len(qc.mo_spec) molecular orbitals on a grid.

mo_norm : numpy.ndarray, shape=(NMO,)

Contains the numerical norms of the molecular orbitals.

rho : numpy.ndarray, shape=(N)

Contains the density on a grid.

delta_rho : numpy.ndarray, shape=((NDRV,) + N)

Contains derivatives with respect to drv (NDRV=len(drv)) of the density on a grid.

laplacian_rho : numpy.ndarray, shape=(N)

Contains the laplacian of the density on a grid, i.e. \(\nabla^2 \rho = \nabla^2_x \rho + \nabla^2_y \rho + \nabla^2_z \rho\).

orbkit.core.rho_compute_no_slice(qc, calc_ao=False, calc_mo=False, drv=None, laplacian=False, return_components=False, x=None, y=None, z=None, is_vector=None, **kwargs)

Calculates the density, the molecular orbitals, or the derivatives thereof without slicing the grid.

Parameters:

qc : class or dict

QCinfo class or dictionary containing the following attributes/keys. See Central Variables for details.

qc.geo_spec : numpy.ndarray, shape=(3,NATOMS)

See Central Variables for details.

qc.ao_spec : List of dictionaries

See Central Variables for details.

qc.mo_spec : List of dictionaries

See Central Variables for details.

calc_mo : bool, optional

If True, the computation of the molecular orbitals requested is only carried out.

is_vector : bool, optional

If True, performs the computations for a vector grid, i.e., with x, y, and z as vectors.

drv : string or list of strings {None,’x’,’y’, or ‘z’}, optional

If not None, computes the analytical derivative of the requested quantities with respect to DRV.

laplacian : bool, optional

If True, computes the laplacian of the density.

return_components : bool, optional

If True, returns the atomic and molecular orbitals, and the density, and if requested, the derivatives thereof as well.

x,y,z : numpy.ndarray, optional

If not None, provides a list of Cartesian coordinates, else the respective coordinates of the module orbkit.grid will be used.

Returns:

If not return_components:  

if calc_mo and drv is None:  

• mo_list

if calc_mo and drv is not None:  

• delta_mo_list

if not calc_mo and drv is None:  

• rho

if not calc_mo and drv is not None:  

• rho, delta_rho

if not calc_mo and laplacian:  

• rho, delta_rho, laplacian_rho

Else:

if calc_mo and drv is None:  

• ao_list,mo_list

if calc_mo and drv is not None:  

• delta_ao_list,delta_mo_list

if not calc_mo and drv is None:  

• ao_list,mo_list,rho

if not calc_mo and drv is not None:  

• ao_list, mo_list, rho, delta_ao_list, delta_mo_list, delta_rho

if not calc_mo and laplacian:  

• ao_list, mo_list, rho, delta_ao_list, delta_mo_list, delta_rho, laplacian_rho

ao_list : numpy.ndarray, shape=((NAO,) + N)

Contains the NAO=len(ao_spec) atomic orbitals on a grid.

delta_ao_list : numpy.ndarray, shape=((NDRV,NAO) + N)

Contains the derivatives with respect to drv (NDRV=len(drv)) of the NAO=len(ao_spec) atomic orbitals on a grid.

mo_list : numpy.ndarray, shape=((NMO,) + N)

Contains the NMO=len(qc.mo_spec) molecular orbitals on a grid.

delta_mo_list : numpy.ndarray, shape=((NDRV,NMO) + N)

Contains the derivatives with respect to drv (NDRV=len(drv)) of the NMO=len(qc.mo_spec) molecular orbitals on a grid.

mo_norm : numpy.ndarray, shape=(NMO,)

Contains the numerical norms of the molecular orbitals.

rho : numpy.ndarray, shape=(N)

Contains the density on a grid.

delta_rho : numpy.ndarray, shape=((NDRV,) + N)

Contains the derivatives with respect to drv (NDRV=len(drv)) of the density on a grid.

laplacian_rho : numpy.ndarray, shape=(N)

Contains the laplacian of the density on a grid, i.e. \(\nabla^2 \rho = \nabla^2_x \rho + \nabla^2_y \rho + \nabla^2_z \rho\).

orbkit.core.slice_rho(xx)

Calculates the density, the molecular orbitals, or the derivatives thereof with respect to Spec[‘Derivative’] for one slice (xx)

This function is called by the multiprocessing module in the orbkit.core.rho_compute.

Parameters:

xx : [float] or [int, int]

Specifies which slice in x-direction shall be computed.

If not is_vector: One slice at x=xx will be computed.

Else: One slice from index xx[0] to xx[1] will be calculated.

Spec : dict, global

Dictionary containing all required varibles:

geo_spec:List of floats, shape=(NATOMS, 3) (see Central Variables for details). ao_spec:List of dictionaries (see Central Variables for details). mo_spec:List of dictionaries (see Central Variables for details). calc_mo:Bool if only the molecular orbitals are requested. is_vector:Bool if a vector grid is used. Derivative:List of strings, choices={‘x’,’y’, or ‘z’}. If not None, derivative calculation will be carried out.

grid : module or class, global

Contains the grid, i.e., grid.x, grid.y, and grid.z.

Returns:

If calc_mo and drv is None:  

• mo_list

If calc_mo and drv is not None:  

• delta_mo_list

If not calc_mo and drv is None:  

• rho, mo_norm

If not calc_mo and drv is not None:  

• rho, mo_norm, delta_rho

mo_list : numpy.ndarray, shape=((NMO,) + N)

Contains the NMO=len(mo_spec) molecular orbitals on a grid.

delta_mo_list : numpy.ndarray, shape=((NDRV,NMO) + N)

Contains the derivatives with respect to drv (NDRV=len(drv)) of the NMO=len(mo_spec) molecular orbitals on a grid.

rho : numpy.ndarray, shape=(N)

Contains the density on a grid.

delta_rho : numpy.ndarray, shape=((NDRV,) + N)

Contains the derivatives with respect to drv (NDRV=len(drv)) of the density on a grid.

orbkit.analytical_integrals

Module performing analytical integrals between atomic and molecular orbitals.

Code for the computation of the overlap between primitive atomic basis functions adapted from

13. Hô, J. M. Hernandez-Perez: “Evaluation of Gaussian Molecular Integrals”, DOI:10.3888/tmj.14-3

orbkit.analytical_integrals.cartesian2spherical_aoom(ao_overlap_matrix, ao_spec, ao_spherical)

Transforms the atomic orbitals overlap matrix from a Cartesian Gaussian basis set to a (real) pure spherical harmonic Gaussian basis set.

Adapted from H.B. Schlegel and M.J. Frisch, International Journal of Quantum Chemistry, Vol. 54, 83-87 (1995).

Parameters:

ao_overlap_matrix : numpy.ndarray, shape = (NAO,NAO)

Contains the overlap matrix of the Cartesian basis set.

ao_spec,ao_spherical :

See Central Variables in the manual for details.

Returns:

aoom_sph : numpy.ndarray, shape = (NAO,NAO)

Contains the overlap matrix of the spherical harmonic Gaussian basis set.

..hint:

Only supported up to g atomic orbitals and only for contracted atomic orbitals.

orbkit.analytical_integrals.get_ao_dipole_matrix(qc, component='x')

Computes the expectation value of the dipole moment operator between all atomic orbitals.

Parameters:

qc : class

QCinfo class. (See Central Variables for details.)

component : int or string, {‘x’,’y’, ‘z’}

Specifies the compontent of the dipole moment operator which shall be applied.

Returns:

ao_dipole_matrix : numpy.ndarray, shape=(NAO,NAO)

Contains the expectation value matrix.

orbkit.analytical_integrals.get_ao_overlap(coord_a, coord_b, ao_spec, ao_spherical=None, lxlylz_b=None, drv=None)

Computes the overlap matrix of a basis set, where Bra basis set corresponds to the geometry coord_a and Ket basis set corresponds to the geometry coord_b.

In order to enable the computation of analytical expectation values, the exponents lx, ly, lz for the primitive Cartesian Gaussians of the Ket basis set can be set manually with lxlylz_b. Please note that for the normalization of the primitive Cartesian Gaussians the exponents from ao_spec are used.

Parameters:

coord_a : geo_spec

Specifies the geometry of the Bra basis set. See Central Variables in the manual for details.

coord_b : geo_spec

Specifies the geometry of the Ket basis set. See Central Variables in the manual for details.

ao_spec :

See Central Variables in the manual for details.

ao_spherical : optional

Specifies if the input is given in a spherical harmonic Gaussian basis set. See Central Variables in the manual for details.

lxlylz_b : numpy.ndarray, dtype=numpy.int64, shape = (NAO,3), optional

Contains the expontents lx, ly, lz for the primitive Cartesian Gaussians of the Ket basis set.

Returns:

ao_overlap_matrix : numpy.ndarray, shape = (NAO,NAO)

Contains the overlap matrix.

orbkit.analytical_integrals.get_atom2mo(qc)

Assigns atom indices to molecular orbital coefficients.

Parameters:

qc.ao_spec :

See Central Variables for details.

Returns:

atom2mo : numpy.ndarray, shape = (NAO,)

Contains indices of atoms assigned to the molecular orbital coefficients.

orbkit.analytical_integrals.get_dipole_moment(qc, component=['x', 'y', 'z'])

Computes the dipole moment analytically.

Parameters:

qc : class

QCinfo class. (See Central Variables for details.)

component : string or list of strings, {‘x’,’y’, or ‘z’}

Specifies the compontent(s) of the dipole moment which shall be computed.

Returns:

dipole_moment : 1D numpy.array, shape[0]=len(component)

Contains the dipole moment.

orbkit.analytical_integrals.get_lc(atoms, atom2mo, strict=False)

Returns indices of molecular orbital coefficients corresponding to the selected atoms.

Parameters:

atoms : int or list of int

Contains the indices of the selected atoms.

atom2mo : numpy.ndarray, shape = (NAO,)

Contains indices of atoms assigned to the molecular orbital coefficients. >> atom2mo = get_atom2mo(qc)

Returns:

lc : numpy.ndarray, shape = (NAO_atom,)

Contains the NAO_atom indices molecular orbital coefficients corresponding to the selected atoms.

Example:

>> atom2mo = get_atom2mo(qc) >> get_lc([0,3],atom2mo)

orbkit.analytical_integrals.get_mo_overlap(mo_a, mo_b, ao_overlap_matrix)

Computes the overlap of two molecular orbitals.

Parameters:

mo_a : numpy.ndarray, shape = (NAO,)

Contains the molecular orbital coefficients of the Bra orbital.

mo_b : numpy.ndarray, shape = (NAO,)

Contains the molecular orbital coefficients of the Ket orbital.

ao_overlap_matrix : numpy.ndarray, shape = (NAO,NAO)

Contains the overlap matrix of the basis set.

Returns:

mo_overlap : float

Contains the overlap of the two input molecular orbitals.

orbkit.analytical_integrals.get_mo_overlap_matrix(mo_a, mo_b, ao_overlap_matrix, numproc=1)

Computes the overlap of two sets of molecular orbitals.

Parameters:

mo_a : numpy.ndarray with shape = (NMO,NAO) or mo_spec (cf. Central Variables)

Contains the molecular orbital coefficients of all Bra orbitals.

mo_b : numpy.ndarray with shape = (NMO,NAO) or mo_spec (cf. Central Variables)

Contains the molecular orbital coefficients of all Ket orbitals.

ao_overlap_matrix : numpy.ndarray, shape = (NAO,NAO)

Contains the overlap matrix of the basis set.

numproc : int

Specifies number of subprocesses for multiprocessing.

Returns:

mo_overlap_matrix : numpy.ndarray, shape = (NMO,NMO)

Contains the overlap matrix between the two sets of input molecular orbitals.

orbkit.analytical_integrals.get_moom_atoms(atoms, qc, mo_a, mo_b, ao_overlap_matrix, numproc=1)

Computes the molecular orbital overlap matrix for selected atoms.

Parameters:

atoms : int or list of int

Contains the indices of the selected atoms.

mo_a : numpy.ndarray with shape = (NMO,NAO) or mo_spec (cf. Central Variables)

Contains the molecular orbital coefficients of all Bra orbitals.

mo_b : numpy.ndarray with shape = (NMO,NAO) or mo_spec (cf. Central Variables)

Contains the molecular orbital coefficients of all Ket orbitals.

ao_overlap_matrix : numpy.ndarray, shape = (NAO,NAO)

Contains the overlap matrix of the basis set.

numproc : int

Specifies number of subprocesses for multiprocessing.

Returns:

mo_overlap_matrix : numpy.ndarray, shape = (NMO,NMO)

Contains the overlap matrix between the two sets of input molecular orbitals.

orbkit.analytical_integrals.get_nuclear_dipole_moment(qc, component='x')

Computes the nuclear part of the dipole moment.

Parameters:

qc : class

QCinfo class. (See Central Variables for details.)

component : string, {‘x’,’y’, ‘z’}

Specifies the compontent of the dipole moment operator which shall be applied.

Returns:

nuclear_dipole_moment : float

Contains the nuclear dipole moment.

orbkit.analytical_integrals.print2D(x, format='%+.2f ', start='\t', end='')

Prints a 2D matrix.

Parameters:

x : numpy.ndarray, shape = (n,m)

Contains a 2D matrix.

format : str

Specifies the output format.

orbkit.multiple_files

Module for processing multiple output files of quantum chemical software.

Capabilities

• Read a list of files
• Order the molecular orbital coefficients by using analytical integrals, by extrapolation, or by hand (e.g. for the preparation of an interpolation)
• Save and read the information obtained to and from an HDF5-file
• Depiction of molecular orbitals

Example for the Execution:

# Create a list of input filenames
fid_list = []
for i in range(101):
  fid_list.append('~/molden_files/%03d.molden' % i)

init_display(name = 'MO_ordering')  # Specify a filename for the oklog file 
                                    # (We want a oklog file but we have no 
                                    # options.outputname here.)

# Start reading and ordering routine.
order_using_analytical_overlap(fid_list,itype='molden')

orbkit.multiple_files.ao_spec = []

See Central Variables for details.

orbkit.multiple_files.ao_spherical = []

See Central Variables for details.

orbkit.multiple_files.compute_mo_list(geo_spec_all, ao_spec, mo_matrix, ao_spherical=None, iter_drv=[None, 'x', 'y', 'z'])

Computes the values of the molecular orbitals and, if requested, their derivatives at the nuclear positions for a complete mo_matrix (shape=(Nfiles,NMO,NAO)).

orbkit.multiple_files.construct_qc()

Converts all global variables to a list of QCinfo classes.

orbkit.multiple_files.contour_mult_mo(x, y, mo, xlabel='x', ylabel='y', title='', r0=0)

Uses matplotlib to show slices of a molecular orbitals.

orbkit.multiple_files.data_interp(x, y, xnew, k=3, der=0, s=0, **kwargs)

Interpolates a dataset y(x) to y(xnew) using B-Splines of order k.

orbkit.multiple_files.geo_info = []

See Central Variables for details.

orbkit.multiple_files.geo_spec_all = []

Contains all molecular geometries, i.e., geo_spec. (See Central Variables for details.)

orbkit.multiple_files.get_extrapolation(r1, r2, mo_coeff, deg=1, grid1d=None)

Extrapolates the molecular orbital coefficients mo_coeff using a polynomial of degree deg.

Paramerters:

r1 : int

Specifies the index of the last known molecular orbital.

r2 : int

Specifies the index to which the molecular orbital coefficients are extrapolated.

deg : int

Specifies the degree of the extrapolation polynomial.

grid1d : list or numpy.1darray, optional

Specifies the grid for the extrapolation.

Returns:

epol : numpy.ndarray, shape=(NMO,NAO))

Contains the extrapolated molecular orbital coefficients.

orbkit.multiple_files.index_list = []

After the execution of the ordering routine, it contains the new indices of the molecular orbitals. If index < 0, the molecular orbital changes its sign. shape=(Nfiles,NMO)

orbkit.multiple_files.interpolate_all(x, xnew, k=3, **kwargs)

Interpolates a dataset y(x) to y(xnew) using B-Splines of order k.

orbkit.multiple_files.mo_coeff_all = []

Contains all molecular orbital coefficients. List of numpy.ndarray

orbkit.multiple_files.mo_energy_all = []

Contains all molecular orbital energies. List of numpy.ndarray

orbkit.multiple_files.mo_occ_all = []

Contains all molecular orbital occupations. List of numpy.ndarray

orbkit.multiple_files.order_manually(matrix, i_0, i_1, r_range, using_sign=True)

Performs the ordering manually.

orbkit.multiple_files.order_mo(mo, index_list=None, backward=True, mu=0.1, use_factor=False, **kwargs)

Orders a 3d-matrix (shape=(Nfiles,NMO,NAO)) by interchanging the axis=1, i.e., NMO, applying linear extrapolation.

orbkit.multiple_files.order_mo_higher_deg(mo, index_list=None, backward=True, mu=0.1, deg=2, **kwargs)

Orders a 3d-matrix (shape=(Nfiles,NMO,NAO)) by interchanging the axis=1, i.e., NMO, applying an extrapolation a polynomial fit with a Vandermonde matrix as implemented in numpy.

orbkit.multiple_files.order_pm(x, y, backward=True, mu=0.1, use_factor=False)

Outdated function to order exclusively the sign of a data set.

orbkit.multiple_files.order_using_analytical_overlap(fid_list, itype='molden', deg=0, numproc=1, **kwargs)

Performs an ordering routine using analytical overlap integrals between molecular orbitals. Set fid_list to None to omit the reading of input files.

If deg is set to a value larger than zero, the molecular orbital coefficients are extrapolated with a polynomial of degree deg, before computing the molecular orbital overlap matrix.

Paramerters:

fid_list : list of str or None

If not None, it contains the list of input file names.

itype : str, choices={‘molden’, ‘gamess’, ‘gaussian.log’, ‘gaussian.fchk’}

Specifies the type of the input files.

deg : int, optional

If greater than zero, specifies the degree of the extrapolation polynomial for the molecular orbital coefficients.

Returns:

index_list : numpy.ndarray, shape=(Nfiles,NMO)

Contains the new indices of the molecular orbitals. If index < 0, the molecular orbital changes its sign.

mo_overlap : numpy.ndarray, shape=((Nfiles - 1),NMO,NMO)

Contains the overlap matrix between the molecular orbitals of two neighboring geometries, i.e., mo_overlap[i,j,k] corresponds to overlap between the jth molecular orbital at geometry i to the kth molecular orbital at geometry (i+1).

Global Variables:

geo_spec_all, geo_info, ao_spec, ao_spherical, mo_coeff_all, mo_energy_all, mo_occ_all, sym, index_list

orbkit.multiple_files.order_using_extrapolation(fid_list, itype='molden', deg=1, use_mo_values=False, matrix=None, **kwargs)

Performs an ordering routine using extrapolation of quantities related to the molecular orbitals. Set fid_list to None to omit the reading of input files.

The molecular orbital coefficients (If use_mo_values is False) are extrapolated with a polynomial of degree deg and ordered by minimizing a selected norm (default: Euclidian norm).

Paramerters:

fid_list : list of str or None

If not None, it contains the list of input file names.

itype : str, choices={‘molden’, ‘gamess’, ‘gaussian.log’, ‘gaussian.fchk’}

Specifies the type of the input files.

deg : int

Specifies the degree of the extrapolation polynomial.

use_mo_values : bool, optional

If True, some molecular orbital values and their derivatives are computed at the nuclear positions. The ordering routine is applied for those values instead.

matrix : None or numpy.ndarray with shape=(Nfiles,N,M)

If not None, contains the data to be ordered.

Returns:

If matrix is None:  

• index_list

Else:

• matrix, index_list

index_list : numpy.ndarray, shape=(Nfiles,NMO)

Contains the new indices of the molecular orbitals. If index < 0, the molecular orbital changes its sign.

matrix : numpy.ndarray, shape=(Nfiles,N,M)

Contains the ordered matrix.

Global Variables:

geo_spec_all, geo_info, ao_spec, ao_spherical, mo_coeff_all, mo_energy_all, mo_occ_all, sym, index_list

orbkit.multiple_files.plot(mo_matrix, symmetry='1', title='All', x_label='index', y_label='MO coefficients', output_format='png', plt_dir='Plots', ylim=None, thresh=0.1, x0=0, grid=True, x_grid=None, **kwargs)

Plots all molecular orbital coefficients of one symmetry.

orbkit.multiple_files.read(fid_list, itype='molden', all_mo=True, nosym=False, **kwargs_all)

Reads a list of input files.

Parameters:

fid_list : list of str

List of input file names.

itype : str, choices={‘molden’, ‘gamess’, ‘gaussian.log’, ‘gaussian.fchk’}

Specifies the type of the input files.

Global Variables:

geo_spec_all, geo_info, ao_spec, ao_spherical, mo_coeff_all, mo_energy_all, mo_occ_all, sym

orbkit.multiple_files.read_hdf5(fid, variables=['geo_info', 'geo_spec_all', 'ao_spec', 'ao_spherical', 'mo_coeff_all', 'mo_energy_all', 'mo_occ_all', 'sym', 'index_list'])

Reads all variables specified in variables from an HDF5 file created with write_hdf5 and appends this data to the globals() of this module.

orbkit.multiple_files.save_hdf5(fid, variables=['geo_info', 'geo_spec_all', 'ao_spec', 'ao_spherical', 'mo_coeff_all', 'mo_energy_all', 'mo_occ_all', 'sym', 'index_list'], hdf5mode='w', **kwargs)

Writes all global variables specified in variables and all additional kwargs to an HDF5 file.

orbkit.multiple_files.show_selected_mos(selected_mos, r0=0, steps=1, select_slice='xz', where=0.0, npts=[26, 51], minpts=[-3, -6], maxpts=[3, 6], nuclear_pos='x')

Uses orbkit to compute selected molecular orbitals and plots it with contour_mult_mo().

orbkit.multiple_files.sym = []

Python dictionary containing the molecular orbital symmetries and the corresponding position in mo_coeff_all, mo_energy_all, and mo_occ_all, respectively.

orbkit.display

Module for writing the .oklog files and printing the terminal output.

orbkit.display.display(string)

Prints string to the terminal output and to the .oklog file.

orbkit.display.init_display(name=None)

Sets the name of the .oklog file and removes the old .oklog file.

orbkit.display.is_initiated = False

If True, logfile is initialized.

orbkit.display.log_fid = None

Specifies the filename of the oklog file

orbkit.output

Module for creating the requested output files.

orbkit.output.main_output(data, geo_info, geo_spec, outputname='new', otype='h5', drv=None, omit=[], **kwargs)

Creates the requested output.

Parameters:

data : numpy.ndarray, shape=N or shape=((NDRV,) + N)

Contains the output data. The shape (N) depends on the grid and the data, i.e., 3d for regular grid, 1d for vector grid.

geo_info, geo_spec :

See Central Variables for details.

outputname : str

Contains the base name of the output file.

otype : str or list of str

Contains the output file type. Possible options: ‘h5’, ‘cb’, ‘am’, ‘hx’, ‘vmd’, ‘mayavi’

drv : None or list of str, optional

If not None, a 4d(regular)/2d(vector) input data array will be expected with NDRV = len(drv).

omit : list of str, optional

If not empty, the input file types specified here are omitted.

Note:

All additional keyword arguments are forwarded to the output functions.

orbkit.output.HDF5_creator(data, filename, geo_info, geo_spec, mode='w', data_id='rho', group=None, data_only=False, ao_spec=None, mo_spec=None, is_mo_output=False, x=None, y=None, z=None, **kwargs)

Creates an HDF5 file (Hierarchical Data Format) output.

Parameters:

data : numpy.ndarray

Contains the output data.

filename : str

Contains the base name of the output file.

geo_info, geo_spec :

See Central Variables for details.

data_id : str, optional

Specifies name of the dataset in the HDF5 file.

group : None of str

If not None, output data will be stored in this group.

data_only : bool

Specifies if only the dataset data should be saved.

ao_spec, mo_spec : optional

If not None, these data sets will be saved additionally. (cf. Central Variables for details) If mo_spec is not None, some information about the molecular orbitals will be saved additionally.

is_mo_output : bool

If True, information about the dataset will be saved to ‘MO:Content’.

x,y,z : numpy.ndarray, optional

If not None, these variables will replace grid.x, grid.y, and/or grid.z, respectively.

orbkit.output.amira_creator(data, filename)

Creates a ZIBAmira mesh file. (plain text)

Parameters:

data : numpy.ndarray, shape=N or (3,)+N

Contains the output data.

filename : str

Contains the base name of the output file.

orbkit.output.hx_network_creator(rho, filename)

Creates a ZIBAmira hx-network file including a colormap file (.cmap) adjusted to the density for the easy depiction of the density.

orbkit.output.cube_creator(rho, filename, geo_info, geo_spec, comments='', **kwargs)

Creates a plain text Gaussian cube file.

Parameters:

rho : numpy.ndarray, shape=N

Contains the output data.

filename : str

Contains the base name of the output file.

geo_info, geo_spec :

See Central Variables for details.

comments : str, optional

Specifies the second (comment) line of the cube file.

orbkit.extras

Module for all additional features of ORBKIT.

orbkit.extras.atom2index(atom, geo_info=None)

Converts a list of atom numbers to indices of geo_info.

Parameters:

atom : int or list of int

Specifies the indices of the atoms (counting from one).

geo_info : optional

See Central Variables for details.

Returns:

atom : list of int

Contains the indices of the atoms (counting from one).

index : numpy.ndarray, dtype=int

Contains the indices of the atoms as occuring in qc.geo_info (counting from zero).

orbkit.extras.calc_ao(qc, drv=None, otype=None, ofid=None, numproc=None, slice_length=None)

Computes and saves all atomic orbital or a derivative thereof.

Parameters:

qc.geo_spec, qc.geo_info, qc.ao_spec, qc.mo_spec :

See Central Variables for details.

drv : string or list of strings {None,’x’,’y’, ‘z’, ‘xx’, ‘xy’, …}, optional

If not None, a derivative calculation of the atomic orbitals is requested.

otype : str or list of str, optional

Specifies output file type. See otypes for details.

ofid : str, optional

Specifies output file name. If None, the filename will be based on orbkit.options.outputname.

numproc : int, optional

Specifies number of subprocesses for multiprocessing. If None, uses the value from options.numproc.

slice_length : int, optional

Specifies the number of points per subprocess. If None, uses the value from options.slice_length.

Returns:

ao_list : numpy.ndarray, shape=((NAO,) + N)

Contains the computed NAO atomic orbitals on a grid.

orbkit.extras.calc_mo(qc, fid_mo_list, drv=None, otype=None, ofid=None, numproc=None, slice_length=None)

Calculates and saves the selected molecular orbitals or the derivatives thereof.

Parameters:

qc.geo_spec, qc.geo_info, qc.ao_spec, qc.mo_spec :

See Central Variables for details.

fid_mo_list : str

Specifies the filename of the molecular orbitals list or list of molecular orbital labels (cf. orbkit.read.mo_select for details). If fid_mo_list is ‘all_mo’, creates a list containing all molecular orbitals.

drv : string or list of strings {None,’x’,’y’, ‘z’, ‘xx’, ‘xy’, …}, optional

If not None, a derivative calculation of is requested.

otype : str or list of str, optional

Specifies output file type. See otypes for details.

ofid : str, optional

Specifies output file name. If None, the filename will be based on orbkit.options.outputname.

numproc : int, optional

Specifies number of subprocesses for multiprocessing. If None, uses the value from options.numproc.

slice_length : int, optional

Specifies the number of points per subprocess. If None, uses the value from options.slice_length.

Returns:

mo_list : numpy.ndarray, shape=((NMO,) + N)

Contains the NMO=len(qc.mo_spec) molecular orbitals on a grid.

mo_info : dict

Contains information of the selected molecular orbitals and has following Members:

mo:

• List of molecular orbital labels.

mo_ii:

• List of molecular orbital indices.

mo_spec:

• Selected elements of mo_spec. See Central Variables for details.

mo_in_file:

• List of molecular orbital labels within the fid_mo_list file.

sym_select:

• If True, symmetry labels have been used.

orbkit.extras.gross_atomic_density(atom, qc, bReturnmo=False, ao_list=None, mo_list=None, drv=None)

Computes the gross atomic density with respect to the selected atoms.

\[\rho^a = \sum_i^{N_{\rm MO}} {\rm occ}_i \cdot \varphi_i^a \cdot \varphi_i\]

Parameters:

atom : ‘all’ or int or list of int

Specifies the atoms (counting from one) for which the gross atomic density will be computed. If (atom == ‘all’) or (atom == -1), computes the gross atomic density for all atoms.

qc.geo_spec, qc.geo_info, qc.ao_spec, qc.mo_spec :

See Central Variables for details.

bReturnmo : bool, optional

If True, the gross atomic molecular orbitals are additionally returned.

Returns:

rho_atom : list of numpy.ndarrays, shape=(len(atoms,) + N)

Contains the atom gross atomic density on a grid.

mo_atom : list of numpy.ndarrays, shape=(len(atoms,NMO) + N)

Contains the NMO=len(mo_spec) gross atomic molecular orbitals on a grid.

orbkit.extras.mo_set(qc, fid_mo_list, drv=None, laplacian=None, otype=None, ofid=None, return_all=True, numproc=None, slice_length=None)

Calculates and saves the density or the derivative thereof using selected molecular orbitals.

Parameters:

qc.geo_spec, qc.geo_info, qc.ao_spec, qc.mo_spec :

See Central Variables for details.

fid_mo_list : str

Specifies the filename of the molecular orbitals list or list of molecular orbital labels (cf. orbkit.read.mo_select for details).

otype : str or list of str, optional

Specifies output file type. See otypes for details.

ofid : str, optional

Specifies output file name. If None, the filename will be based on orbkit.options.outputname.

drv : string or list of strings {None,’x’,’y’, ‘z’, ‘xx’, ‘xy’, …}, optional

If not None, a derivative calculation is requested.

return_all : bool

If False, no data will be returned.

numproc : int, optional

Specifies number of subprocesses for multiprocessing. If None, uses the value from options.numproc.

slice_length : int, optional

Specifies the number of points per subprocess. If None, uses the value from options.slice_length.

Returns:

datasets : numpy.ndarray, shape=((NSET,) + N)

Contains the NSET molecular orbital sets on a grid.

delta_datasets : numpy.ndarray, shape=((NSET,NDRV) + N)

Contains the NDRV NSET molecular orbital set on a grid. This is only present if derivatives are requested.

mo_info : dict

Contains information of the selected molecular orbitals and has following Members:

mo:

• List of molecular orbital labels.

mo_ii:

• List of molecular orbital indices.

mo_spec:

• Selected elements of mo_spec. See Central Variables for details.

mo_in_file:

• List of molecular orbital labels within the fid_mo_list file.

sym_select:

• If True, symmetry labels have been used.

orbkit.extras.mo_transition_flux_density(i, j, qc, drv='x', ao_list=None, mo_list=None, delta_ao_list=None, delta_mo_list=None)

Calculate one component (e.g. drv=’x’) of the transition electoronic flux density between the molecular orbitals i and j.

\[moTEFD_{i,j}(r) = <mo_i|\delta(r-r')\nabla_x|mo_j>\]

Parameters:

i: int

index of the first mo (Bra)

j: int

index of the second mo (Ket)

drv: {0,1,2,’x’,’y’,’z’}

The desired component of the vector field of the transition electoronic flux density

Returns:

mo_tefd : numpy.ndarray

orbkit.extras.numerical_mulliken_charges(atom, qc, ao_list=None, mo_list=None, rho_atom=None)

Compute the Mulliken charges and gross atomic populations of the selected atoms numerically using the respective gross atomic densities.

\[P^a = \int \rho^a(x,y,z) {\rm d}^3r\]

Parameters:

atom : ‘all’ or int or list of int

Specifies the atom (numbering starting from one) to which the numerical Mulliken charges and gross populations will be computed. If (atom == ‘all’) or (atom == -1), computes the charges and populations for all atoms.

Returns:

rho_atom : list of numpy.ndarrays, shape=(len(atoms,) + N)

Contains the atom gross atomic density on a grid.

mulliken_num : dict, (present if not is_vector)

Contains information of Mulliken charge analysis and has following members:

population:

• Mulliken population for each atom.

charges:

• Mulliken charges for each atom.