def test_solvers():
#mpDMET
mol, mf, impClusters = test_makemole1()
symmetry = 'Translation' #or [0]*5, takes longer time
time1 = time.time()
solverlist = 'CASCI' #['RHF', 'CASCI', 'CASCI', 'CASCI', 'CASCI']
runDMET = dmet.DMET(mf,
impClusters,
symmetry,
orthogonalize_method='overlap',
schmidt_decomposition_method='OED',
OEH_type='FOCK',
SC_CFtype='F',
solver=solverlist)
runDMET.one_shot()
time2 = time.time()
time_FCI_1 = time2 - time1
E_FCI_1 = runDMET.Energy_total
time1 = time.time()
solverlist = 'DMRG-CASCI-B' #['RHF', 'CASCI', 'CASCI', 'CASCI', 'CASCI']
runDMET = dmet.DMET(mf,
impClusters,
symmetry,
orthogonalize_method='overlap',
schmidt_decomposition_method='OED',
OEH_type='FOCK',
SC_CFtype='F',
solver=solverlist)
runDMET.one_shot()
time2 = time.time()
time_FCI_2 = time2 - time1
E_FCI_2 = runDMET.Energy_total
time1 = time.time()
solverlist = 'DMRG-CASCI-C' #['RHF', 'CASCI', 'CASCI', 'CASCI', 'CASCI']
runDMET = dmet.DMET(mf,
impClusters,
symmetry,
orthogonalize_method='overlap',
schmidt_decomposition_method='OED',
OEH_type='FOCK',
SC_CFtype='F',
solver=solverlist)
runDMET.one_shot()
time2 = time.time()
time_FCI_3 = time2 - time1
E_FCI_3 = runDMET.Energy_total
assert np.isclose(E_FCI_2, E_FCI_1)
assert np.isclose(E_FCI_3, E_FCI_1)
#Remove DMRG temp directories
for i in range(10):
os.system('rm -rf ' + str(i) + '*')
def test_self_consistent(): #pmDMET mol, mf, mydft, impClusters = test_makemole1() symmetry = None #or [0]*5, takes longer time solverlist = 'CASCI' #['RHF', 'CASCI', 'CASCI', 'CASCI', 'CASCI'] runDMET = dmet.DMET(mf, impClusters, symmetry, orthogonalize_method = 'overlap', schmidt_decomposition_method = 'OED', OEH_type = 'FOCK', SC_CFtype = 'F', solver = solverlist) #runDMET.CAS = [[4,4]] runDMET.SC_canonical = True time1 = time.time() runDMET.self_consistent() time2 = time.time() time_pmDMET = time2 - time1 #QC-DMET myInts = localintegrals.localintegrals( mf, range( mol.nao_nr() ), 'meta_lowdin' ) myInts.TI_OK = False method = 'CASSCF' SCmethod = 'BFGS' #Don't do it self-consistently TI = False theDMET = qc_dmet.dmet( myInts, impClusters, TI, method, SCmethod ) theDMET.impCAS = (4,4) time1 = time.time() theDMET.doselfconsistent() time2 = time.time() time_QCDMET = time2 - time1 return runDMET.Energy_total, time_pmDMET, time_QCDMET
def test_costfunction():
#pmDMET
mol, mf, impClusters = test_makemole1()
symmetry = None #or [0]*5, takes longer time
runDMET = dmet.DMET(mf,
impClusters,
symmetry,
orthogonalize_method='meta_lowdin',
schmidt_decomposition_method='OED',
OEH_type='FOCK',
SC_CFtype='FB',
solver='RHF')
runDMET.one_shot()
#QC-DMET
myInts = localintegrals.localintegrals(mf, range(mol.nao_nr()),
'meta_lowdin')
myInts.TI_OK = False
method = 'RHF'
SCmethod = 'NONE' #Don't do it self-consistently
TI = False
theDMET = qc_dmet.dmet(myInts, impClusters, TI, method, SCmethod)
theDMET.doselfconsistent()
uvec_size = runDMET.uvec.size
uvec = np.random.rand(uvec_size)
umat = runDMET.uvec2umat(uvec)
CF_pmDMET = runDMET.costfunction(uvec)
CF_QCDMET = theDMET.costfunction(uvec)
CF_deriv_pmDMET = runDMET.costfunction_gradient(uvec)
CF_deriv_QCDMET = theDMET.costfunction_derivative(uvec)
assert np.isclose((CF_QCDMET - CF_pmDMET).sum(), 0)
assert np.isclose((CF_deriv_QCDMET - CF_deriv_pmDMET).sum(), 0)
def test_1RDM_response():
#pmDMET
mol, mf, impClusters = test_makemole1()
symmetry = [0] * 5 #or 'Translation'
runDMET = dmet.DMET(mf,
impClusters,
symmetry,
orthogonalize_method='meta_lowdin',
schmidt_decomposition_method='OED',
OEH_type='FOCK',
SC_CFtype='FB',
solver='RHF')
#QC-DMET
myInts = localintegrals.localintegrals(mf, range(mol.nao_nr()),
'meta_lowdin')
myInts.TI_OK = True
method = 'ED'
SCmethod = 'LSTSQ' #Don't do it self-consistently
TI = True
theDMET = qc_dmet.dmet(myInts, impClusters, TI, method, SCmethod)
uvec_size = runDMET.uvec.size
uvec = np.zeros(uvec_size)
umat = runDMET.uvec2umat(uvec)
RDMderivs_QCDMET = theDMET.helper.construct1RDM_response(False, umat, None)
RDMderivs_pDMET = runDMET.construct_1RDM_response(uvec)
diff = np.abs((RDMderivs_QCDMET - RDMderivs_pDMET)).sum()
assert np.isclose(RDMderivs_QCDMET.size, RDMderivs_pDMET.size)
assert np.isclose(diff, 0)
def test_make_H1():
#pmDMET
mol, mf, impClusters = test_makemole1()
symmetry = [0] * 5 #or 'Translation'
runDMET = dmet.DMET(mf,
impClusters,
symmetry,
orthogonalize_method='overlap',
schmidt_decomposition_method='OED',
OEH_type='FOCK',
SC_CFtype='FB',
solver='RHF')
H1start, H1row, H1col = runDMET.make_H1()[1:]
#QC-DMET
myInts = localintegrals.localintegrals(mf, range(mol.nao_nr()),
'meta_lowdin')
myInts.TI_OK = True
method = 'ED'
SCmethod = 'LSTSQ' #Don't do it self-consistently
TI = True
theDMET = qc_dmet.dmet(myInts, impClusters, TI, method, SCmethod)
H1start = theDMET.helper.H1start - H1start
H1row = theDMET.helper.H1row - H1row
H1col = theDMET.helper.H1col - H1col
assert H1start.sum() == 0
assert H1row.sum() == 0
assert H1col.sum() == 0
def test_kernel():
mol, mf, impClusters = test_makemole2()
symmetry = None
runDMET = dmet.DMET(mf,
impClusters,
symmetry,
orthogonalize_method='overlap',
schmidt_decomposition_method='OED',
OEH_type='FOCK',
SC_CFtype='FB',
solver='RHF')
Nelecs = runDMET.kernel()
Etotal = runDMET.fragment_energies.sum()
assert np.isclose(Nelecs, mol.nelectron)
assert np.isclose(Etotal, mf.energy_elec()[0])
def test_one_shot_DMET():
mol, mf, impClusters = test_makemole2()
symmetry = [0, 1, 2, 3, 4]
runDMET = dmet.DMET(mf,
impClusters,
symmetry,
orthogonalize_method='overlap',
schmidt_decomposition_method='OED',
OEH_type='FOCK',
SC_CFtype='FB',
solver='RHF')
runDMET.embedding_symmetry = [0, 1, 2, 3, 4]
E_total = runDMET.one_shot()
Nelecs = runDMET.fragment_nelecs.sum()
Etotal = runDMET.fragment_energies.sum()
assert np.isclose(Nelecs, mol.nelectron)
assert np.isclose(Etotal, mf.energy_elec()[0])
def test_rdm_diff():
mol, mf, impClusters = test_makemole2()
symmetry = [0, 1, 2, 1, 0]
runDMET = dmet.DMET(mf,
impClusters,
symmetry,
orthogonalize_method='overlap',
schmidt_decomposition_method='OED',
OEH_type='FOCK',
SC_CFtype='FB',
solver='RHF')
runDMET.one_shot()
uvec_size = runDMET.uvec.size
umat1 = np.zeros(uvec_size)
umat2 = np.random.rand(uvec_size)
CF1 = runDMET.costfunction(umat1)
CF2 = runDMET.costfunction(umat2)
assert (CF1 < 1e-8)
assert (CF2 > 1e-5)
def test_single_embedding():
mol, mf, impClusters = test_makemole2()
impClusters = [impClusters[0]]
symmetry = None
runDMET = dmet.DMET(mf,
impClusters,
symmetry,
orthogonalize_method='overlap',
schmidt_decomposition_method='overlap',
OEH_type='FOCK',
SC_CFtype='FB',
solver='RHF')
runDMET.single_embedding = True
runDMET.one_shot()
E_total = runDMET.Energy_total
Nelecs = runDMET.fragment_nelecs.sum()
assert np.isclose(Nelecs, mol.nelectron)
assert np.isclose(E_total, mf.e_tot)
for frag in range(4):
impurity_orbitals = np.zeros([mol.nao_nr()], dtype=int)
start = unit_sizes[:frag].sum()
impurity_orbitals[start:(start + unit_sizes[frag])] = 1
impClusters.append(impurity_orbitals)
return mol, mf, impClusters
for bond in np.arange(0.8, 2.0, 0.2):
mol, mf, impClusters = test_makemole(bond)
symmetry = 'Translation' #or [0]*5, takes longer time
solverlist = 'CASCI' #['RHF', 'CASCI', 'CASCI', 'CASCI', 'CASCI']
runDMET = dmet.DMET(mf,
impClusters,
symmetry,
orthogonalize_method='overlap',
schmidt_decomposition_method='OED',
OEH_type='FOCK',
SC_CFtype='F',
solver=solverlist)
#runDMET.CAS = [[4,4]]
time1 = time.time()
runDMET.self_consistent()
time2 = time.time()
time_mpDMET = time2 - time1
print('Total energy + Time:', runDMET.Energy_total, time_mpDMET)
'''#QC-DMET
myInts = localintegrals.localintegrals( mf, range( mol.nao_nr() ), 'meta_lowdin' )
myInts.TI_OK = False
method = 'CASSCF'
SCmethod = 'BFGS' #Don't do it self-consistently
TI = False