C S
4.3362376436 0.1490797872
1.2881838513 -0.0292640031
0.4037767149 -0.688204051
0.1187877657 -0.3964426906
C P
4.3362376436 -0.0878123619
1.2881838513 -0.27755603
0.4037767149 -0.4712295093
0.1187877657 -0.4058039291
''')
cell.verbose = 6
cells.append(cell)
for cell in cells:
kpts = cell.make_kpts([3, 1, 1])
mf = cell.KRHF(kpts=kpts) #.run()
#dm = mf.make_rdm1()
np.random.seed(1)
dm = (np.random.rand(len(kpts), cell.nao, cell.nao) +
np.random.rand(len(kpts), cell.nao, cell.nao) * 1j)
dm = dm + dm.transpose(0, 2, 1).conj()
kmesh = k2gamma.kpts_to_kmesh(cell, kpts)
phase = k2gamma.get_phase(cell, kpts, kmesh)[1]
dm = lib.einsum('Rk,kuv,Sk->RSuv', phase.conj().T, dm, phase.T)
dm = lib.einsum('Rk,RSuv,Sk->kuv', phase, dm.real, phase.conj())
jref, kref = mf.get_jk(cell, dm, kpts=kpts)
ej = np.einsum('kij,kji->', jref, dm)
ek = np.einsum('kij,kji->', kref, dm) * .5
from pyscf.pbc.gto import Cell
from pyscf.pbc.scf import KRHF
from pyscf.pbc.tdscf.krhf_slow import TDRHF
from pyscf.pbc.gw import KRGW
cell = Cell()
cell.atom = '''
C 0.000000000000 0.000000000000 0.000000000000
C 1.67 1.68 1.69
'''
cell.basis = {'C': [[0, (0.8, 1.0)], [1, (1.0, 1.0)]]}
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 = 7
cell.build()
model = KRHF(cell, cell.make_kpts([2, 1, 1]))
model.kernel()
model_td = TDRHF(model)
model_td.kernel()
model_gw = KRGW(model_td)
model_gw.kernel()
print(model_gw.mo_energy)
