def test_1rdm_response():
mol, mf, impClusters = test_makemole1()
#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()
umat = np.zeros((mol.nao_nr(), mol.nao_nr()))
#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)
RDMderivs_rot = theDMET.helper.construct1RDM_response(False, umat, None)
Norb = theDMET.helper.locints.Norbs
Nterms = theDMET.helper.Nterms
numPairs = theDMET.helper.numPairs
inH1start = theDMET.helper.H1start
inH1row = theDMET.helper.H1row
inH1col = theDMET.helper.H1col
inH0 = theDMET.helper.locints.loc_rhf_fock() #+ umat
RDMderivs_libdmet = libdmet.rhf_response(Norb, Nterms, numPairs, inH1start,
inH1row, inH1col, inH0)
inH0 = np.array(inH0.reshape((10 * 10)), dtype=ctypes.c_double)
assert np.abs((RDMderivs_rot - RDMderivs_libdmet)).sum() < 1e-8
return RDMderivs_rot, RDMderivs_libdmet
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
one_bath_orb_per_bond = False # Sun & Chan, JCTC 10, 3784 (2014) [ http://dx.doi.org/10.1021/ct500512f ]
casci_energy_formula = False # CASCI or DMET energy formula
basis = '6-31g'
for distance in np.arange(1.8, 1.85, 0.1): # Ni---H2O distance
print('-----------------------------------------------')
print('---- Me-N=N-Me at', distance, 'angstroms --------')
print('-----------------------------------------------')
mol = Me2N2_struct.structure(distance, basis)
mf = scf.RHF(mol)
mf.verbose = 3
mf.scf()
if (True):
myInts = localintegrals.localintegrals(mf, range(mol.nao_nr()),
localization)
myInts.molden('Me2N2.molden')
unit_sizes = None
if (basis == '6-31g'):
unit_sizes = np.array([18, 15, 15]) # N2, CH3, CH3
assert (np.sum(unit_sizes) == mol.nao_nr())
impurityClusters = []
if (casci_energy_formula): # Do only 1 impurity at the edge
num_orb_in_imp = np.sum(unit_sizes[0:1])
impurity_orbitals = np.zeros([mol.nao_nr()], dtype=int)
impurity_orbitals[0:num_orb_in_imp] = 1
impurityClusters.append(impurity_orbitals)
else: # Partition
jump = 0
#elif ( bl < 3.35 ):
else:
#localization_type = 'meta_lowdin'
#localization_type = 'boys'
localization_type = 'iao'
rotation = np.eye( mol.nao_nr(), dtype=float )
for i in range(nat):
theta = i * (2*np.pi/nat)
offset = 14 * i # 14 basisfunctions in cc-pVDZ
# Order of AO: 3s 2p 1d
rotation[ offset+3:offset+6, offset+3:offset+6 ] = ringhelper.p_functions( theta )
rotation[ offset+6:offset+9, offset+6:offset+9 ] = ringhelper.p_functions( theta )
rotation[ offset+9:offset+14, offset+9:offset+14 ] = ringhelper.d_functions( theta )
assert( np.linalg.norm( np.dot( rotation, rotation.T ) - np.eye( rotation.shape[0] ) ) < 1e-6 )
myInts = localintegrals.localintegrals( mf, range( mol.nao_nr() ), localization_type, rotation )
if (( localization_type == 'meta_lowdin' ) or ( localization_type == 'iao' )):
myInts.TI_OK = True
myInts.molden( 'Be-loc.molden' )
atoms_per_imp = 1 # Impurity size = 1/2/4 Be atoms
assert ( nat % atoms_per_imp == 0 )
orbs_per_imp = myInts.Norbs * atoms_per_imp / nat
impurityClusters = []
for cluster in range( nat / atoms_per_imp ):
impurities = np.zeros( [ myInts.Norbs ], dtype=int )
for orb in range( orbs_per_imp ):
impurities[ orbs_per_imp*cluster + orb ] = 1
impurityClusters.append( impurities )
if (( localization_type == 'meta_lowdin' ) or ( localization_type == 'iao' )):
ENUCL = mf.mol.energy_nuc()
OEI = np.dot(
np.dot(mf.mo_coeff.T,
mol.intor('cint1e_kin_sph') + mol.intor('cint1e_nuc_sph')),
mf.mo_coeff)
TEI = ao2mo.outcore.full_iofree(mol, mf.mo_coeff,
compact=False).reshape(
mol.nao_nr(), mol.nao_nr(),
mol.nao_nr(), mol.nao_nr())
import chemps2
Energy, OneDM = chemps2.solve(ENUCL, OEI, OEI, TEI, mol.nao_nr(),
mol.nelectron, mol.nao_nr(), 0.0, False)
print "bl =", bondlength, " and energy =", Energy
else:
myInts = localintegrals.localintegrals(mf, range(mol.nao_nr()),
'meta_lowdin')
myInts.molden('hydrogen-loc.molden')
myInts.TI_OK = True # Only s functions
atoms_per_imp = 2 # Impurity size = 1 atom
assert (nat % atoms_per_imp == 0)
orbs_per_imp = myInts.Norbs * atoms_per_imp / nat
impurityClusters = []
for cluster in range(nat / atoms_per_imp):
impurities = np.zeros([myInts.Norbs], dtype=int)
for orb in range(orbs_per_imp):
impurities[orbs_per_imp * cluster + orb] = 1
impurityClusters.append(impurities)
isTranslationInvariant = True # OK because only s-functions and meta-lowdin
method = 'ED'
mf.scf()
if ( False ):
ccsolver = ccsd.CCSD( mf )
ccsolver.verbose = 5
ECORR, t1, t2 = ccsolver.ccsd()
ECCSD = mf.hf_energy + ECORR
print "ECCSD for alpha ",alpha," =", ECCSD
if ( False ):
mp2solver = mp.MP2( mf )
ECORR, t_mp2 = mp2solver.kernel()
EMP2 = mf.hf_energy + ECORR
print "EMP2 for alpha ",alpha," =", EMP2
myInts = localintegrals.localintegrals( mf, range( mol.nao_nr() ), 'meta_lowdin' )
myInts.molden( 'polyyne-loc.molden' )
atoms_per_imp = 4 # Impurity size counted in number of atoms
assert ( nat % atoms_per_imp == 0 )
orbs_per_imp = myInts.Norbs * atoms_per_imp / nat
impurityClusters = []
for cluster in range( nat / atoms_per_imp ):
impurities = np.zeros( [ myInts.Norbs ], dtype=int )
for orb in range( orbs_per_imp ):
impurities[ orbs_per_imp*cluster + orb ] = 1
impurityClusters.append( impurities )
isTranslationInvariant = False # Both in meta_lowdin (due to px, py) and Boys TI is not OK
method = 'CC'
SCmethod = 'NONE' #Don't do it self-consistently
ccsolver1.verbose = 5
ECORR1, t1, t2 = ccsolver1.ccsd()
ECCSD1 = mf1.hf_energy + ECORR1
print "ERHF for structure", thestructure, "=", mf1.hf_energy + ERHF2
print "ECCSD for structure", thestructure, "=", ECCSD1 + ECCSD2
# ERHF (reactants) = -925.856396874
# ECCSD (reactants) = -927.858808954
# ERHF (products) = -925.964797448
# ECCSD (products) = -927.949282439
############
# DMET #
############
if (True):
myInts = localintegrals.localintegrals(mf2, range(mol2.nao_nr()), 'iao')
myInts.molden('emft-loc.molden')
unit_sizes = None
if ((thebasis1 == 'cc-pvdz') and (thebasis2 == 'aug-cc-pvdz')):
if (thestructure == 'reactants'): # 1-chlorodecane
unit_sizes = np.array([27, 24, 24, 24, 24, 24, 24, 24, 24, 24,
29]) # Cl, 9xCH2, CH3 (272 orbs total)
if (thestructure == 'products'): # 1-decanol
unit_sizes = np.array([28, 24, 24, 24, 24, 24, 24, 24, 24, 24,
29]) # OH, 9xCH2, CH3 (273 orbs total)
assert (np.sum(unit_sizes) == mol2.nao_nr())
for carbons_in_cluster in range(0, 5): # 0, 1, 2, 3, 4
orbs_in_imp = np.sum(unit_sizes[0:carbons_in_cluster + 1])
impurityClusters = []
with open( 'sn2-mo.molden', 'w' ) as thefile:
molden.header( mol, thefile )
molden.orbital_coeff( mol, thefile, mf.mo_coeff )
if ( False ):
ccsolver = ccsd.CCSD( mf )
ccsolver.verbose = 5
ECORR, t1, t2 = ccsolver.ccsd()
ECCSD = mf.hf_energy + ECORR
print "ERHF for structure", thestructure, "=", mf.hf_energy
print "ECCSD for structure", thestructure, "=", ECCSD
if ( True ):
# myInts = localintegrals.localintegrals( mf, range( mol.nao_nr() ), 'boys', localization_threshold=1e-5 )
# myInts = localintegrals.localintegrals( mf, range( mol.nao_nr() ), 'meta_lowdin' )
myInts = localintegrals.localintegrals( mf, range( mol.nao_nr() ), 'iao' )
myInts.molden( 'sn2-loc.molden' )
unit_sizes = None
if (( thebasis1 == 'cc-pvdz' ) and ( thebasis2 == 'aug-cc-pvdz' )):
unit_sizes = np.array([ 87, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 29 ]) # ClBr, 11xCH2, CH3 (356 orbs total)
assert( np.sum( unit_sizes ) == mol.nao_nr() )
for carbons_in_cluster in cluster_sizes:
impurityClusters = []
if ( single_impurity == True ): # Do only 1 impurity at the edge
num_orb_in_imp = np.sum( unit_sizes[ 0 : carbons_in_cluster ] )
impurity_orbitals = np.zeros( [ mol.nao_nr() ], dtype=int )
impurity_orbitals[ 0 : num_orb_in_imp ] = 1
impurityClusters.append( impurity_orbitals )
else: # Partition