pyscf.tools package

Submodules

pyscf.tools.c60struct module

pyscf.tools.c60struct.make12(b)

pyscf.tools.c60struct.make20(b)

pyscf.tools.c60struct.make60(b5, b6)

pyscf.tools.c60struct.r2edge(ang, r)

pyscf.tools.c60struct.rotmaty(ang)

pyscf.tools.c60struct.rotmatz(ang)

pyscf.tools.chgcar module

Vasp CHGCAR file format

See also https://cms.mpi.univie.ac.at/vasp/vasp/CHGCAR_file.html

class pyscf.tools.chgcar.CHGCAR(cell, nx=60, ny=60, nz=60, resolution=None, margin=3.0)

Bases: Cube

Read-write of the Vasp CHGCAR files

get_coords()

Result: set of coordinates to compute a field which is to be stored in the file.

read(chgcar_file)

write(field, fname, comment=None)

Result: .vasp file with the field in the file fname.

pyscf.tools.chgcar.density(cell, outfile, dm, nx=60, ny=60, nz=60, resolution=None)

Calculates electron density and write out in CHGCAR format.

Args:

cellMole or Cell object

Mole or pbc Cell. If Mole object is given, the program will guess a cubic lattice for the molecule.

outfilestr

Name of Cube file to be written.

dmndarray

Density matrix of molecule.

Kwargs:

nxint

Number of grid point divisions in x direction. Note this is function of the molecule’s size; a larger molecule will have a coarser representation than a smaller one for the same value.

nyint

Number of grid point divisions in y direction.

nzint

Number of grid point divisions in z direction.

Returns:

No return value. This function outputs a VASP chgcarlike file (with phase if desired)…it can be opened in VESTA or VMD or many other softwares

Examples:

>>> # generates the first MO from the list of mo_coefficents
>>> from pyscf.pbc import gto, scf
>>> from pyscf.tools import chgcar
>>> cell = gto.M(atom='H 0 0 0; H 0 0 1', a=numpy.eye(3)*3)
>>> mf = scf.RHF(cell).run()
>>> chgcar.density(cell, 'h2.CHGCAR', mf.make_rdm1())

pyscf.tools.chgcar.orbital(cell, outfile, coeff, nx=60, ny=60, nz=60, resolution=None)

Calculate orbital value on real space grid and write out in CHGCAR format.

Args:

cellMole or Cell object

Mole or pbc Cell. If Mole object is given, the program will guess a cubic lattice for the molecule.

outfilestr

Name of Cube file to be written.

dmndarray

Density matrix of molecule.

Kwargs:

nxint

Number of grid point divisions in x direction. Note this is function of the molecule’s size; a larger molecule will have a coarser representation than a smaller one for the same value.

nyint

Number of grid point divisions in y direction.

nzint

Number of grid point divisions in z direction.

Returns:

No return value. This function outputs a VASP chgcarlike file (with phase if desired)…it can be opened in VESTA or VMD or many other softwares

Examples:

>>> # generates the first MO from the list of mo_coefficents
>>> from pyscf.pbc import gto, scf
>>> from pyscf.tools import chgcar
>>> cell = gto.M(atom='H 0 0 0; H 0 0 1', a=numpy.eye(3)*3)
>>> mf = scf.RHF(cell).run()
>>> chgcar.orbital(cell, 'h2_mo1.CHGCAR', mf.mo_coeff[:,0])

pyscf.tools.chkfile_util module

pyscf.tools.chkfile_util.dump_mo(filename, key='scf')

Read scf/mcscf information from chkfile, then dump the orbital coefficients.

pyscf.tools.chkfile_util.molden(filename, key='scf')

Read scf/mcscf information from chkfile, then convert the scf/mcscf orbitals to molden format.

pyscf.tools.chkfile_util.mulliken(filename, key='scf')

Reading scf/mcscf information from chkfile, then do Mulliken population analysis for the density matrix

pyscf.tools.cubegen module

Gaussian cube file format. Reference: http://paulbourke.net/dataformats/cube/ https://h5cube-spec.readthedocs.io/en/latest/cubeformat.html http://gaussian.com/cubegen/

The output cube file has the following format

Comment line Comment line N_atom Ox Oy Oz # number of atoms, followed by the coordinates of the origin N1 vx1 vy1 vz1 # number of grids along each axis, followed by the step size in x/y/z direction. N2 vx2 vy2 vz2 # … N3 vx3 vy3 vz3 # … Atom1 Z1 x y z # Atomic number, charge, and coordinates of the atom … # … AtomN ZN x y z # … Data on grids # (N1*N2) lines of records, each line has N3 elements

class pyscf.tools.cubegen.Cube(mol, nx=80, ny=80, nz=80, resolution=None, margin=3.0, origin=None, extent=None)

Bases: object

Read-write of the Gaussian CUBE files

Attributes:

nxint

Number of grid point divisions in x direction. Note this is function of the molecule’s size; a larger molecule will have a coarser representation than a smaller one for the same value. Conflicts to keyword resolution.

nyint

Number of grid point divisions in y direction.

nzint

Number of grid point divisions in z direction.

resolution: float

Resolution of the mesh grid in the cube box. If resolution is given in the input, the input nx/ny/nz have no effects. The value of nx/ny/nz will be determined by the resolution and the cube box size. The unit is Bohr.

get_coords()

Result: set of coordinates to compute a field which is to be stored in the file.

get_ngrids()

get_volume_element()

read(cube_file)

write(field, fname, comment=None)

Result: .cube file with the field in the file fname.

pyscf.tools.cubegen.density(mol, outfile, dm, nx=80, ny=80, nz=80, resolution=None, margin=3.0)

Calculates electron density and write out in cube format.

Args:

molMole

Molecule to calculate the electron density for.

outfilestr

Name of Cube file to be written.

dmndarray

Density matrix of molecule.

Kwargs:

nxint

Number of grid point divisions in x direction. Note this is function of the molecule’s size; a larger molecule will have a coarser representation than a smaller one for the same value. Conflicts to keyword resolution.

nyint

Number of grid point divisions in y direction.

nzint

Number of grid point divisions in z direction.

resolution: float

Resolution of the mesh grid in the cube box. If resolution is given in the input, the input nx/ny/nz have no effects. The value of nx/ny/nz will be determined by the resolution and the cube box size.

pyscf.tools.cubegen.mep(mol, outfile, dm, nx=80, ny=80, nz=80, resolution=None, margin=3.0)

Calculates the molecular electrostatic potential (MEP) and write out in cube format.

Args:

molMole

Molecule to calculate the electron density for.

outfilestr

Name of Cube file to be written.

dmndarray

Density matrix of molecule.

Kwargs:

nxint

Number of grid point divisions in x direction. Note this is function of the molecule’s size; a larger molecule will have a coarser representation than a smaller one for the same value. Conflicts to keyword resolution.

nyint

Number of grid point divisions in y direction.

nzint

Number of grid point divisions in z direction.

resolution: float

Resolution of the mesh grid in the cube box. If resolution is given in the input, the input nx/ny/nz have no effects. The value of nx/ny/nz will be determined by the resolution and the cube box size.

pyscf.tools.cubegen.orbital(mol, outfile, coeff, nx=80, ny=80, nz=80, resolution=None, margin=3.0)

Calculate orbital value on real space grid and write out in cube format.

Args:

molMole

Molecule to calculate the electron density for.

outfilestr

Name of Cube file to be written.

coeff1D array

coeff coefficient.

Kwargs:

nxint

Number of grid point divisions in x direction. Note this is function of the molecule’s size; a larger molecule will have a coarser representation than a smaller one for the same value. Conflicts to keyword resolution.

nyint

Number of grid point divisions in y direction.

nzint

Number of grid point divisions in z direction.

resolution: float

Resolution of the mesh grid in the cube box. If resolution is given in the input, the input nx/ny/nz have no effects. The value of nx/ny/nz will be determined by the resolution and the cube box size.

pyscf.tools.dump_mat module

pyscf.tools.dump_mat.dump_mo(mol, c, label=None, ncol=5, digits=5, start=0)

Format print for orbitals

Args:

stdoutfile object

eg sys.stdout, or stdout = open(‘/path/to/file’) or mol.stdout if mol is an object initialized from gto.Mole

cnumpy.ndarray

Orbitals, each column is an orbital

Kwargs:

labellist of strings

Row labels (default is AO labels)

Examples:

>>> from pyscf import gto
>>> mol = gto.M(atom='C 0 0 0')
>>> mo = numpy.eye(mol.nao_nr())
>>> dump_mo(mol, mo)
            #0     #1     #2     #3     #4     #5     #6     #7     #8
0  C 1s     1.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
0  C 2s     0.00   1.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
0  C 3s     0.00   0.00   1.00   0.00   0.00   0.00   0.00   0.00   0.00
0  C 2px    0.00   0.00   0.00   1.00   0.00   0.00   0.00   0.00   0.00
0  C 2py    0.00   0.00   0.00   0.00   1.00   0.00   0.00   0.00   0.00
0  C 2pz    0.00   0.00   0.00   0.00   0.00   1.00   0.00   0.00   0.00
0  C 3px    0.00   0.00   0.00   0.00   0.00   0.00   1.00   0.00   0.00
0  C 3py    0.00   0.00   0.00   0.00   0.00   0.00   0.00   1.00   0.00
0  C 3pz    0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   1.00

pyscf.tools.dump_mat.dump_rec(stdout, c, label=None, label2=None, ncol=5, digits=5, start=0)

Print an array in rectangular format

Args:

stdoutfile object

eg sys.stdout, or stdout = open(‘/path/to/file’) or mol.stdout if mol is an object initialized from gto.Mole

cnumpy.ndarray

coefficients

Kwargs:

labellist of strings

Row labels (default is 1,2,3,4,…)

label2list of strings

Col labels (default is 1,2,3,4,…)

ncolint

Number of columns in the format output (default 5)

digitsint

Number of digits of precision for floating point output (default 5)

startint

The number to start to count the index (default 0)

Examples:

>>> import sys, numpy
>>> dm = numpy.eye(3)
>>> dump_rec(sys.stdout, dm)
        #0        #1        #2
0       1.00000   0.00000   0.00000
1       0.00000   1.00000   0.00000
2       0.00000   0.00000   1.00000
>>> from pyscf import gto
>>> mol = gto.M(atom='C 0 0 0')
>>> dm = numpy.eye(mol.nao_nr())
>>> dump_rec(sys.stdout, dm, label=mol.ao_labels(), ncol=9, digits=2)
            #0     #1     #2     #3     #4     #5     #6     #7     #8
0  C 1s     1.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
0  C 2s     0.00   1.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
0  C 3s     0.00   0.00   1.00   0.00   0.00   0.00   0.00   0.00   0.00
0  C 2px    0.00   0.00   0.00   1.00   0.00   0.00   0.00   0.00   0.00
0  C 2py    0.00   0.00   0.00   0.00   1.00   0.00   0.00   0.00   0.00
0  C 2pz    0.00   0.00   0.00   0.00   0.00   1.00   0.00   0.00   0.00
0  C 3px    0.00   0.00   0.00   0.00   0.00   0.00   1.00   0.00   0.00
0  C 3py    0.00   0.00   0.00   0.00   0.00   0.00   0.00   1.00   0.00
0  C 3pz    0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   1.00

pyscf.tools.dump_mat.dump_tri(stdout, c, label=None, ncol=5, digits=5, start=0)

Format print for the lower triangular part of an array

Args:

stdoutfile object

eg sys.stdout, or stdout = open(‘/path/to/file’) or mol.stdout if mol is an object initialized from gto.Mole

cnumpy.ndarray

coefficients

Kwargs:

labellist of strings

Row labels (default is 1,2,3,4,…)

ncolint

Number of columns in the format output (default 5)

digitsint

Number of digits of precision for floating point output (default 5)

startint

The number to start to count the index (default 0)

Examples:

>>> import sys, numpy
>>> dm = numpy.eye(3)
>>> dump_tri(sys.stdout, dm)
        #0        #1        #2
0       1.00000
1       0.00000   1.00000
2       0.00000   0.00000   1.00000
>>> from pyscf import gto
>>> mol = gto.M(atom='C 0 0 0')
>>> dm = numpy.eye(mol.nao_nr())
>>> dump_tri(sys.stdout, dm, label=mol.ao_labels(), ncol=9, digits=2)
            #0     #1     #2     #3     #4     #5     #6     #7     #8
0  C 1s     1.00
0  C 2s     0.00   1.00
0  C 3s     0.00   0.00   1.00
0  C 2px    0.00   0.00   0.00   1.00
0  C 2py    0.00   0.00   0.00   0.00   1.00
0  C 2pz    0.00   0.00   0.00   0.00   0.00   1.00
0  C 3px    0.00   0.00   0.00   0.00   0.00   0.00   1.00
0  C 3py    0.00   0.00   0.00   0.00   0.00   0.00   0.00   1.00
0  C 3pz    0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   1.00

pyscf.tools.fcidump module

FCIDUMP functions (write, read) for real Hamiltonian

pyscf.tools.fcidump.from_chkfile(filename, chkfile, tol=1e-15, float_format=' %.16g', molpro_orbsym=False, orbsym=None)

Read SCF results from PySCF chkfile and transform 1-electron, 2-electron integrals using the SCF orbitals. The transformed integrals is written to FCIDUMP

Kwargs:

molpro_orbsym (bool): Whether to dump the orbsym in Molpro orbsym

convention as documented in https://www.molpro.net/info/current/doc/manual/node36.html

pyscf.tools.fcidump.from_integrals(filename, h1e, h2e, nmo, nelec, nuc=0, ms=0, orbsym=None, tol=1e-15, float_format=' %.16g')

Convert the given 1-electron and 2-electron integrals to FCIDUMP format

pyscf.tools.fcidump.from_mcscf(mc, filename, tol=1e-15, float_format=' %.16g', molpro_orbsym=False)

Use the given MCSCF object to obtain the CAS 1-electron and 2-electron integrals and dump them to FCIDUMP.

Kwargs:

tol (float): Threshold for writing elements to FCIDUMP float_format (str): Float format for writing elements to FCIDUMP molpro_orbsym (bool): Whether to dump the orbsym in Molpro orbsym

convention as documented in https://www.molpro.net/manual/doku.php?id=general_program_structure#symmetry

pyscf.tools.fcidump.from_mo(mol, filename, mo_coeff, orbsym=None, tol=1e-15, float_format=' %.16g', molpro_orbsym=False, ms=0)

Use the given MOs to transform the 1-electron and 2-electron integrals then dump them to FCIDUMP.

Kwargs:

molpro_orbsym (bool): Whether to dump the orbsym in Molpro orbsym

convention as documented in https://www.molpro.net/info/current/doc/manual/node36.html

pyscf.tools.fcidump.from_scf(mf, filename, tol=1e-15, float_format=' %.16g', molpro_orbsym=False)

Use the given SCF object to transform the 1-electron and 2-electron integrals then dump them to FCIDUMP.

Kwargs:

molpro_orbsym (bool): Whether to dump the orbsym in Molpro orbsym

convention as documented in https://www.molpro.net/info/current/doc/manual/node36.html

pyscf.tools.fcidump.read(filename, molpro_orbsym=False, verbose=True)

Parse FCIDUMP. Return a dictionary to hold the integrals and parameters with keys: H1, H2, ECORE, NORB, NELEC, MS, ORBSYM, ISYM

Kwargs:

molpro_orbsym (bool): Whether the orbsym in the FCIDUMP file is in

Molpro orbsym convention as documented in:

https://www.molpro.net/info/current/doc/manual/node36.html

In return, orbsym is converted to pyscf symmetry convention

verbose (bool): Whether to print debugging information

pyscf.tools.fcidump.scf_from_fcidump(mf, filename, molpro_orbsym=False)

Update the SCF object with the quantities defined in FCIDUMP file

pyscf.tools.fcidump.to_scf(filename, molpro_orbsym=False, mf=None, **kwargs)

Use the Hamiltonians defined by FCIDUMP to build an SCF object

pyscf.tools.fcidump.write_eri(fout, eri, nmo, tol=1e-15, float_format=' %.16g')

pyscf.tools.fcidump.write_hcore(fout, h, nmo, tol=1e-15, float_format=' %.16g')

pyscf.tools.fcidump.write_head(fout, nmo, nelec, ms=0, orbsym=None)

pyscf.tools.finite_diff module

Finite difference driver

class pyscf.tools.finite_diff.GradScanner(g)

Bases: GradScanner

class pyscf.tools.finite_diff.Gradients(method)

Bases: GradientsBase

as_scanner()

Generating a nuclear gradients scanner/solver (for geometry optimizer).

The returned solver is a function. This function requires one argument “mol” as input and returns energy and first order nuclear derivatives.

The solver will automatically use the results of last calculation as the initial guess of the new calculation. All parameters assigned in the nuc-grad object and SCF object (DIIS, conv_tol, max_memory etc) are automatically applied in the solver.

Note scanner has side effects. It may change many underlying objects (_scf, with_df, with_x2c, …) during calculation.

Examples:

>>> from pyscf import gto, scf, grad
>>> mol = gto.M(atom='H 0 0 0; F 0 0 1')
>>> hf_scanner = scf.RHF(mol).apply(grad.RHF).as_scanner()
>>> e_tot, grad = hf_scanner(gto.M(atom='H 0 0 0; F 0 0 1.1'))
>>> e_tot, grad = hf_scanner(gto.M(atom='H 0 0 0; F 0 0 1.5'))

displacement = 0.01

kernel()

Kernel function is the main driver of a method. Every method should define the kernel function as the entry of the calculation. Note the return value of kernel function is not strictly defined. It can be anything related to the method (such as the energy, the wave-function, the DFT mesh grids etc.).

class pyscf.tools.finite_diff.Hessian(method)

Bases: HessianBase

as_scanner()

displacement = 0.01

kernel()

Kernel function is the main driver of a method. Every method should define the kernel function as the entry of the calculation. Note the return value of kernel function is not strictly defined. It can be anything related to the method (such as the energy, the wave-function, the DFT mesh grids etc.).

pyscf.tools.finite_diff.kernel(method, displacement=0.01)

Evaluate gradients or Hessians for a given method using finite difference approximation.

Args:

method (callable):

The function for which the gradient or Hessian is to be computed.

Kwargs:

displacement:

The small change for finite difference calculations. Default is 1e-2.

Returns:

An (n, 3) array for gradients or (n, n, 3, 3) array for hessian, depending on the given method.

pyscf.tools.mo_mapping module

pyscf.tools.mo_mapping.mo_1to1map(s)

Given <i|j>, search for the 1-to-1 mapping between i and j.

Returns:

a list [j-close-to-i for i in <bra|]

pyscf.tools.mo_mapping.mo_comps(aolabels_or_baslst, mol, mo_coeff, cart=False, orth_method='meta_lowdin')

Given AO(s), show how the AO(s) are distributed in MOs.

Args:

aolabels_or_baslstfilter function or AO labels or AO index

If it’s a function, the AO indices are the items for which the function return value is true.

Kwargs:

cartbool

whether the orbital coefficients are based on cartesian basis.

orth_methodstr

The localization method to generated orthogonal AO upon which the AO contribution are computed. It can be one of ‘meta_lowdin’, ‘lowdin’ or ‘nao’.

Returns:

A list of float to indicate the total contributions (normalized to 1) of localized AOs

Examples:

>>> from pyscf import gto, scf
>>> from pyscf.tools import mo_mapping
>>> mol = gto.M(atom='H 0 0 0; F 0 0 1', basis='6-31g')
>>> mf = scf.RHF(mol).run()
>>> comp = mo_mapping.mo_comps('F 2s', mol, mf.mo_coeff)
>>> print('MO-id    F-2s components')
>>> for i,c in enumerate(comp):
...     print('%-3d      %.10f' % (i, c))
MO-id    components
0        0.0000066344
1        0.8796915532
2        0.0590259826
3        0.0000000000
4        0.0000000000
5        0.0435028851
6        0.0155889103
7        0.0000000000
8        0.0000000000
9        0.0000822361
10       0.0021017982

pyscf.tools.mo_mapping.mo_map(mol1, mo1, mol2, mo2, base=0, tol=0.5)

Given two orbitals, based on their overlap <i|j>, search all orbital-pairs which have significant overlap.

Returns:

Two lists. First list is the orbital-pair indices, second is the overlap value.

pyscf.tools.molden module

pyscf.tools.molden.dump_scf(mf, filename, ignore_h=True)

pyscf.tools.molden.from_chkfile(filename, chkfile, key='scf/mo_coeff', ignore_h=True)

pyscf.tools.molden.from_mcscf(mc, filename, ignore_h=True, cas_natorb=False)

pyscf.tools.molden.from_mo(mol, filename, mo_coeff, spin='Alpha', symm=None, ene=None, occ=None, ignore_h=True)

Dump the given MOs in Molden format

pyscf.tools.molden.from_scf(mf, filename, ignore_h=True)

Dump the given SCF object in Molden format

pyscf.tools.molden.header(mol, fout, ignore_h=True)

pyscf.tools.molden.load(moldenfile, verbose=0)

Extract mol and orbitals from molden file

pyscf.tools.molden.orbital_coeff(mol, fout, mo_coeff, spin='Alpha', symm=None, ene=None, occ=None, ignore_h=True)

pyscf.tools.molden.order_ao_index(mol)

pyscf.tools.molden.parse(moldenfile, verbose=0)

Extract mol and orbitals from molden file

pyscf.tools.molden.read(moldenfile, verbose=0)

Extract mol and orbitals from molden file

pyscf.tools.molden.remove_high_l(mol, mo_coeff=None)

Remove high angular momentum (l >= 5) functions before dumping molden file. If molden function raised error message RuntimeError l=5 is not supported, you can use this function to format orbitals.

Note the formated orbitals may have normalization problem. Some visualization tool will complain about the orbital normalization error.

Examples:

>>> mol1, orb1 = remove_high_l(mol, mf.mo_coeff)
>>> molden.from_mo(mol1, outputfile, orb1)

pyscf.tools.qcschema module

This lib loads results that are in a QCSchema format json. Funcs below can recreate the mol and scf objects from the info in the json.

pyscf.tools.qcschema.load_qcschema_go_final_json(file_name)

Does: loads qcschema format geometry optimization json

and returns only the optimized ‘final’ geometry qcschema info as a dictionary.

Input:

file_name: qcschema format json file

Returns: dict in qcschema format

pyscf.tools.qcschema.load_qcschema_hessian(qcschema_dict)

Does: loads hessian from qcschema format dictionary Input:

qcschema_dict

Returns: hessian with format (N,N,3,3)

pyscf.tools.qcschema.load_qcschema_json(file_name)

Does: loads qcschema format json into a dictionary Input:

file_name: qcschema format json file

Returns: dict in qcschema format

pyscf.tools.qcschema.load_qcschema_molecule(qcschema_dict, to_Angstrom=False, xyz=False, mol_select=1, step=0)

Does: Loads molecule from qcschema format dict.

Molecule may be single point molecule or from a geometry optimization/trajectory.

Input:

syms: atom symbols (qcschema format) coords: x y z coordinates (in qcschema format) mol_select: specifies which molecule to load from qcschema format results.

Default loads ‘molecule’ from qcschema. Geometry optimizations or trajectories have mutliple geometries saved in the schema. mol_select = 1 (default) molecule from standard qcschema format

= 2 initial_molecule in GO or traj qcschema = 3 final_molecule in GO or traj qcschema = 4 a specific step in the GO or traj qcschema, specify with ‘step’ arg.

step: for geometry optimization or trajectory, which have multiple molecules in a qcschema output.

This specifies which step to load the molecule from.

to_Angstrom (optional): convert coordinates to Angstrom (default is Bohr) xyz (optional): controls output (see below)

Returns:

xyz=False (default): ‘atom x y z’ format string xyz=True: output a string in xyz file format

i.e. first line is number of atoms.

pyscf.tools.qcschema.load_qcschema_scf_info(qcschema_dict)

Does: loads scf info from qcschema format dictionary Input:

qcschema_dict

Returns:

scf_dict: contains the relevent scf info only

pyscf.tools.qcschema.recreate_mol_obj(qcschema_dict, to_Angstrom=False)

Does: recreates mol object from qcschema format dictionary Input:

qcschema_dict to_Angstrom: optional bool to convert geometry to Angstrom (default is Bohr)

Returns: mol object

pyscf.tools.qcschema.recreate_scf_obj(qcschema_dict, mol)

Does: recreates scf object from qcschema format dictionary Input:

qcschema_dict mol object

Returns: scf object

pyscf.tools.ring module

pyscf.tools.ring.make(nat, b=1.0)

pyscf.tools.wfn_format module

GAMESS WFN File format

pyscf.tools.wfn_format.write_ci(fout, fcivec, norb, nelec, ncore=0)

pyscf.tools.wfn_format.write_mo(fout, mol, mo_coeff, mo_energy=None, mo_occ=None)

Module contents