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()
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Author: Qiming Sun <*****@*****.**>
#
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()
# non-uniform grids
if (exxdiv == 'ewald' and
(cell.dimension < 2 or # 0D and 1D are computed with inf_vacuum
(cell.dimension == 2 and cell.low_dim_ft_type == 'inf_vacuum'))):
_ewald_exxdiv_for_G0(cell, kpts_band, dms, vk_kpts, kpts_band)
return _format_jks(vk_kpts, dm_kpts, input_band, kpts)
if __name__ == '__main__':
from pyscf.pbc.gto import Cell
cells = []
cell = Cell()
cell.a = np.eye(3) * 1.8
cell.atom = '''#He 0. 0. 0.
He 0.4917 0.4917 0.4917'''
cell.basis = {'He': [[0, [2.5, 1]]]}
cell.build()
cells.append(cell)
if 1:
cell = Cell()
cell.a = np.eye(3) * 2.4
cell.atom = '''He 0. 0. 0.
He 0.4917 0.4917 0.4917'''
cell.basis = {
'He': [
[0, [4.1, 1, -.2], [0.5, .2, .5], [0.15, .5, .5]],
[1, [0.3, 1]],
#[1, [1.5, 1]],
