def test_export():
CAPH = CAPHamiltonian(output=os.path.join(dest_dir, "n2_opencap.out"))
CAPH.export("test.out")
CAPH2 = CAPHamiltonian(output="test.out")
assert np.isclose(CAPH._H0[0][0], CAPH2._H0[0][0])
os.remove("test.out")
h0 = np.zeros((nstates, nstates))
for i in range(0, len(h0)):
h0[i][i] = E_0 + state.excitation_energy[i]
for i in range(0, nstates):
state2state = State2States(state, initial=i)
rdm = state.state_dm[i]
rdm_alpha, rdm_beta = rdm.to_ao_basis()
rdm_alpha = rdm_alpha.to_ndarray()
rdm_beta = rdm_beta.to_ndarray()
pc.add_tdms(rdm_alpha, rdm_beta, i, i, "psi4")
for j, tdm in enumerate(state2state.transition_dm):
tdm_alpha, tdm_beta = tdm.to_ao_basis()
tdm_alpha = tdm_alpha.to_ndarray()
tdm_beta = tdm_beta.to_ndarray()
pc.add_tdms(tdm_alpha, tdm_beta, i, i + j + 1, "psi4")
pc.add_tdms(tdm_alpha.conj().T,
tdm_beta.conj().T, i + j + 1, i, "psi4")
pc.compute_projected_cap()
W = pc.get_projected_cap()
from pyopencap.analysis import CAPHamiltonian as CAPH
my_CAPH = CAPH(H0=h0, W=W)
my_CAPH.export("n2_adc_opencap.out")
end = time.time()
print("Time:")
print(end - start)
# fill density matrices
h0 = np.zeros((nstates, nstates))
for i in range(0, len(e)):
h0[i][i] = e[i]
# compute CAP
pc = pyopencap.CAP(s, cap_dict, nstates)
for i in range(0, len(fs.ci)):
for j in range(0, len(fs.ci)):
dm1 = fs.trans_rdm1(fs.ci[i], fs.ci[j], myhf.mo_coeff.shape[1],
mol.nelec)
dm1_ao = np.einsum('pi,ij,qj->pq', myhf.mo_coeff, dm1,
myhf.mo_coeff.conj())
pc.add_tdm(dm1_ao, i, j, "pyscf")
pc.compute_projected_cap()
W = pc.get_projected_cap()
from pyopencap.analysis import CAPHamiltonian as CAPH
my_CAPH = CAPH(H0=h0, W=W)
my_CAPH.export("H2_fci_opencap.out")
end = time.time()
print("Time:")
print(end - start)
import os
os.remove("molden_in.molden")
mytd = tdscf.TDA(mf).run(nstates=nstates)
print(mytd.e_tot)
H0 = np.zeros((nstates, nstates))
for i in range(0, len(mytd.e_tot)):
H0[i][i] = mytd.e_tot[i]
for i in range(0, nstates):
for j in range(i, nstates):
dm1_alpha, dm1_beta = tda_density_matrix(mytd, i, j)
pc.add_tdms(dm1_alpha, dm1_beta, i, j, "pyscf")
if not i == j:
pc.add_tdms(dm1_alpha.conj().T, dm1_beta.conj().T, j, i, "pyscf")
pc.compute_projected_cap()
W = pc.get_projected_cap()
from pyopencap.analysis import CAPHamiltonian as CAPH
my_CAPH = CAPH(H0=H0, W=W)
my_CAPH.export("n2_tddft_opencap.out")
import os
os.remove("molden_in.molden")
os.remove('n2.chk')
end = time.time()
print("Time:")
print(end - start)