Visualization¶

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BraketLab utilize the Evince-module for visualization. It can render any Sympy-expression (currently some limitations on complex numbers) as one-, two- and three-dimensional densities.

Visualization of pySCF-molecules¶

In order to run a pySCF-calculation and thereafter visualize the resulting orbitals, do the following:

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import braketlab as bk
from pyscf import gto, scf

# set up a quantum system
mol = gto.Mole()
mol.build(atom = '''O 0 0 0; H  0 1 0; H 0 0 1''',basis = 'cc-pvdz')

# extract the basis using braketlab
basis = bk.basisbank.extract_pyscf_basis(mol)

# do some scf-optimization
res = scf.RHF(mol)
res.kernel()

# extract MO number 9:

p = 9
pn = basis[0]*res.mo_coeff[0,p]

for i in range(1, len(basis)):
    pn += basis[i]*res.mo_coeff[i,p]

# display result
pn.view()

import braketlab as bk from pyscf import gto, scf # set up a quantum system mol = gto.Mole() mol.build(atom = '''O 0 0 0; H 0 1 0; H 0 0 1''',basis = 'cc-pvdz') # extract the basis using braketlab basis = bk.basisbank.extract_pyscf_basis(mol) # do some scf-optimization res = scf.RHF(mol) res.kernel() # extract MO number 9: p = 9 pn = basis[0]*res.mo_coeff[0,p] for i in range(1, len(basis)): pn += basis[i]*res.mo_coeff[i,p] # display result pn.view()

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