def test_pyscf_to_afqmc_incorporate_result():
import os
from generic import NexusError,obj
from simulation import Simulation
from test_pyscf_simulation import get_pyscf_sim
other = Simulation()
scf = get_pyscf_sim()
sim = get_pyscf_to_afqmc_sim()
try:
sim.incorporate_result('unknown',None,other)
raise TestFailed
except NexusError:
None
except FailedTest:
failed()
except Exception as e:
failed(str(e))
#end try
result = obj(
chkfile = os.path.join(scf.locdir,'scf.chk'),
)
assert(sim.input.input==None)
sim.incorporate_result('wavefunction',result,scf)
assert(sim.input.input=='scf.chk')
clear_all_sims()
def test_convert4qmc_incorporate_result():
from generic import NexusError,obj
from simulation import Simulation
from gamess import Gamess
from pyscf_sim import Pyscf
from quantum_package import QuantumPackage
from test_gamess_simulation import get_gamess_sim
from test_pyscf_simulation import get_pyscf_sim
from test_quantum_package_simulation import get_quantum_package_sim
other = Simulation()
gms = get_gamess_sim('rhf')
Gamess.ericfmt = None
gms_result = obj(
location = './rhf/rhf.out',
mos = 0,
norbitals = 0,
outfile = './rhf/rhf.out',
scftyp = 'rohf',
vec = None,
)
pscf = get_pyscf_sim()
pscf_result = obj(
h5_file = './scf.h5',
)
qp = get_quantum_package_sim()
QuantumPackage.qprc = None
qp_result = obj(
outfile = './qp_savewf.out',
)
sim_start = get_convert4qmc_sim()
sim = sim_start.copy()
try:
sim.incorporate_result('unknown',None,other)
raise TestFailed
except NexusError:
None
except FailedTest:
failed()
except Exception as e:
failed(str(e))
#end try
# incorporate orbitals from gamess
sim = sim_start.copy()
assert(sim.input_code is None)
assert(sim.input.gamess_ascii is None)
assert(sim.job.app_command=='convert4qmc')
sim.incorporate_result('orbitals',gms_result,gms)
assert(sim.input_code=='gamess')
assert(sim.input.gamess_ascii=='../rhf/rhf.out')
assert(sim.job.app_command=='convert4qmc -gamessAscii ../rhf/rhf.out')
# incorporate orbitals from pyscf
sim = sim_start.copy()
assert(sim.input_code is None)
assert(sim.input.pyscf is None)
sim.incorporate_result('orbitals',pscf_result,pscf)
assert(sim.input_code=='pyscf')
assert(sim.input.pyscf=='../scf.h5')
# incorporate orbitals from quantum package
sim = sim_start.copy()
assert(sim.input_code is None)
assert(sim.input.qp is None)
sim.incorporate_result('orbitals',qp_result,qp)
assert(sim.input_code=='qp')
assert(sim.input.qp=='../qp_savewf.out')
clear_all_sims()