Python Cell.pseudo примеры использования

Пример #1

def setUpModule():
    global cell
    cell = Cell()
    cell.atom = '''
    C 0.000000000000   0.000000000000   0.000000000000
    C 1.685068664391   1.685068664391   1.685068664391
    '''
    cell.basis = {'C': [[0, (0.8, 1.0)],
                        [1, (1.0, 1.0)]]}
    # cell.basis = 'gth-dzvp'
    cell.pseudo = 'gth-pade'
    cell.a = '''
    0.000000000, 3.370137329, 3.370137329
    3.370137329, 0.000000000, 3.370137329
    3.370137329, 3.370137329, 0.000000000'''
    cell.unit = 'B'
    cell.verbose = 0
    cell.build()

Пример #2

Файл: test_rhf.py Проект: verena-neufeld/pyscf

import unittest
from pyscf import lib
from pyscf.pbc.gto import Cell
from pyscf.pbc.scf import RHF, KRHF
from pyscf.pbc import tdscf

cell = Cell()
cell.atom = '''
C 0.000000000000   0.000000000000   0.000000000000
C 1.685068664391   1.685068664391   1.685068664391
'''
cell.basis = {'C': [[0, (0.8, 1.0)],
                    [1, (1.0, 1.0)]]}
# cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000'''
cell.unit = 'B'
cell.verbose = 0
cell.build()

def tearDownModule():
    global cell
    del cell

class KnownValues(unittest.TestCase):
    def test_tda_gamma_point(self):
        mf = RHF(cell).run()