def auxmol_set(self, auxbas="weigend"):
print "GENERATING INTEGRALS"
auxmol = gto.Mole()
auxmol.atom = self.mol.atom
auxmol.basis = auxbas
auxmol.build()
mol = self.mol
nao = self.n_ao = mol.nao_nr()
naux = self.n_aux = auxmol.nao_nr()
#print nao
#print naux
atm, bas, env = gto.conc_env(mol._atm, mol._bas, mol._env, auxmol._atm,
auxmol._bas, auxmol._env)
eri3c = np.empty((nao, nao, naux))
pi = 0
for i in range(mol.nbas):
pj = 0
for j in range(mol.nbas):
pk = 0
for k in range(mol.nbas, mol.nbas + auxmol.nbas):
shls = (i, j, k)
buf = gto.getints_by_shell('cint3c2e_sph', shls, atm, bas,
env)
di, dj, dk = buf.shape
eri3c[pi:pi + di, pj:pj + dj, pk:pk + dk] = buf
pk += dk
pj += dj
pi += di
print "ERI3C INTEGRALS GENERATED"
eri2c = np.empty((naux, naux))
pk = 0
for k in range(mol.nbas, mol.nbas + auxmol.nbas):
pl = 0
for l in range(mol.nbas, mol.nbas + auxmol.nbas):
shls = (k, l)
buf = gto.getints_by_shell('cint2c2e_sph', shls, atm, bas, env)
dk, dl = buf.shape
eri2c[pk:pk + dk, pl:pl + dl] = buf
pl += dl
pk += dk
print "ERI2C INTEGRALS GENERATED"
self.eri3c = eri3c
self.eri2c = eri2c
RSinv = MatrixPower(eri2c, -0.5)
with sess.as_default():
self.B = tf.einsum(
'ijp,pq->ijq', self.toTF(eri3c), self.toTF(RSinv)
).eval(
) #self.B = np.einsum('ijp,pq->ijq', self.eri3c, RSinv) # (AO,AO,n_aux)
return
def test_rdirect_mapdm(self):
numpy.random.seed(1)
n2c = nao * 2
dm = numpy.random.random((n2c,n2c)) + \
numpy.random.random((n2c,n2c)) * 1j
eri0 = numpy.zeros((3, n2c, n2c, n2c, n2c), dtype=numpy.complex)
c_atm = numpy.array(mol._atm, dtype=numpy.int32)
c_bas = numpy.array(mol._bas, dtype=numpy.int32)
c_env = numpy.array(mol._env)
i0 = 0
for i in range(mol.nbas):
j0 = 0
for j in range(mol.nbas):
k0 = 0
for k in range(mol.nbas):
l0 = 0
for l in range(mol.nbas):
buf = gto.getints_by_shell('int2e_g1_spinor',
(i, j, k, l), c_atm, c_bas,
c_env, 3)
di, dj, dk, dl = buf.shape[1:]
eri0[:, i0:i0 + di, j0:j0 + dj, k0:k0 + dk,
l0:l0 + dl] = buf
l0 += dl
k0 += dk
j0 += dj
i0 += di
vk0 = numpy.einsum('nijkl,jk->nil', eri0, dm)
vj1, vk1 = _vhf.rdirect_mapdm('int2e_g1_spinor', 'a4ij',
('lk->s2ij', 'jk->s1il'), dm, 3,
mol._atm, mol._bas, mol._env)
self.assertTrue(numpy.allclose(vk0, vk1))
def test_direct_mapdm(self):
numpy.random.seed(1)
dm = numpy.random.random((nao, nao))
eri0 = numpy.zeros((3, nmo, nmo, nmo, nmo))
c_atm = numpy.array(mol._atm, dtype=numpy.int32)
c_bas = numpy.array(mol._bas, dtype=numpy.int32)
c_env = numpy.array(mol._env)
i0 = 0
for i in range(mol.nbas):
j0 = 0
for j in range(mol.nbas):
k0 = 0
for k in range(mol.nbas):
l0 = 0
for l in range(mol.nbas):
buf = gto.getints_by_shell('int2e_ip1_sph',
(i, j, k, l), c_atm, c_bas,
c_env, 3)
di, dj, dk, dl = buf.shape[1:]
eri0[:, i0:i0 + di, j0:j0 + dj, k0:k0 + dk,
l0:l0 + dl] = buf
l0 += dl
k0 += dk
j0 += dj
i0 += di
vj0 = numpy.einsum('nijkl,lk->nij', eri0, dm)
vk0 = numpy.einsum('nijkl,jk->nil', eri0, dm)
vj1, vk1 = _vhf.direct_mapdm('int2e_ip1_sph', 's2kl',
('lk->s1ij', 'jk->s1il'), dm, 3, mol._atm,
mol._bas, mol._env)
self.assertTrue(numpy.allclose(vj0, vj1))
self.assertTrue(numpy.allclose(vk0, vk1))
def test_rdirect_bindm(self):
n2c = nao * 2
eri0 = numpy.zeros((n2c, n2c, n2c, n2c), dtype=numpy.complex)
mfr = scf.DHF(mol)
mfr.scf()
dm = mfr.make_rdm1()[:n2c, :n2c].copy()
c_atm = numpy.array(mol._atm, dtype=numpy.int32)
c_bas = numpy.array(mol._bas, dtype=numpy.int32)
c_env = numpy.array(mol._env)
i0 = 0
for i in range(mol.nbas):
j0 = 0
for j in range(mol.nbas):
k0 = 0
for k in range(mol.nbas):
l0 = 0
for l in range(mol.nbas):
buf = gto.getints_by_shell('int2e_spsp1_spinor',
(i, j, k, l), c_atm, c_bas,
c_env, 1)
di, dj, dk, dl = buf.shape
eri0[i0:i0 + di, j0:j0 + dj, k0:k0 + dk,
l0:l0 + dl] = buf
l0 += dl
k0 += dk
j0 += dj
i0 += di
vk0 = numpy.einsum('ijkl,jk->il', eri0, dm)
vk1 = _vhf.rdirect_bindm('int2e_spsp1_spinor', 's4', ('jk->s1il', ),
(dm, ), 1, mol._atm, mol._bas, mol._env)
self.assertTrue(numpy.allclose(vk0, vk1))
def test_rdirect_mapdm(self):
numpy.random.seed(1)
n2c = nao*2
dm = numpy.random.random((n2c,n2c)) + \
numpy.random.random((n2c,n2c)) * 1j
eri0 = numpy.zeros((3,n2c,n2c,n2c,n2c),dtype=numpy.complex)
c_atm = numpy.array(mol._atm, dtype=numpy.int32)
c_bas = numpy.array(mol._bas, dtype=numpy.int32)
c_env = numpy.array(mol._env)
i0 = 0
for i in range(mol.nbas):
j0 = 0
for j in range(mol.nbas):
k0 = 0
for k in range(mol.nbas):
l0 = 0
for l in range(mol.nbas):
buf = gto.getints_by_shell('cint2e_g1', (i,j,k,l),
c_atm, c_bas, c_env, 3)
di,dj,dk,dl = buf.shape[1:]
eri0[:,i0:i0+di,j0:j0+dj,k0:k0+dk,l0:l0+dl] = buf
l0 += dl
k0 += dk
j0 += dj
i0 += di
vk0 = numpy.einsum('nijkl,jk->nil', eri0, dm)
vj1, vk1 = _vhf.rdirect_mapdm('cint2e_g1', 'a4ij',
('lk->s2ij', 'jk->s1il'),
dm, 3, mol._atm, mol._bas, mol._env)
self.assertTrue(numpy.allclose(vk0,vk1))
def test_direct_mapdm(self):
numpy.random.seed(1)
dm = numpy.random.random((nao,nao))
eri0 = numpy.zeros((3,nmo,nmo,nmo,nmo))
c_atm = numpy.array(mol._atm, dtype=numpy.int32)
c_bas = numpy.array(mol._bas, dtype=numpy.int32)
c_env = numpy.array(mol._env)
i0 = 0
for i in range(mol.nbas):
j0 = 0
for j in range(mol.nbas):
k0 = 0
for k in range(mol.nbas):
l0 = 0
for l in range(mol.nbas):
buf = gto.getints_by_shell('cint2e_ip1_sph', (i,j,k,l),
c_atm, c_bas, c_env, 3)
di,dj,dk,dl = buf.shape[1:]
eri0[:,i0:i0+di,j0:j0+dj,k0:k0+dk,l0:l0+dl] = buf
l0 += dl
k0 += dk
j0 += dj
i0 += di
vj0 = numpy.einsum('nijkl,lk->nij', eri0, dm)
vk0 = numpy.einsum('nijkl,jk->nil', eri0, dm)
vj1, vk1 = _vhf.direct_mapdm('cint2e_ip1_sph', 's2kl',
('lk->s1ij', 'jk->s1il'),
dm, 3, mol._atm, mol._bas, mol._env)
self.assertTrue(numpy.allclose(vj0,vj1))
self.assertTrue(numpy.allclose(vk0,vk1))
def test_rdirect_bindm(self):
n2c = nao*2
eri0 = numpy.zeros((n2c,n2c,n2c,n2c),dtype=numpy.complex)
mfr = scf.DHF(mol)
mfr.scf()
dm = mfr.make_rdm1()[:n2c,:n2c].copy()
c_atm = numpy.array(mol._atm, dtype=numpy.int32)
c_bas = numpy.array(mol._bas, dtype=numpy.int32)
c_env = numpy.array(mol._env)
i0 = 0
for i in range(mol.nbas):
j0 = 0
for j in range(mol.nbas):
k0 = 0
for k in range(mol.nbas):
l0 = 0
for l in range(mol.nbas):
buf = gto.getints_by_shell('cint2e_spsp1', (i,j,k,l),
c_atm, c_bas, c_env, 1)
di,dj,dk,dl = buf.shape
eri0[i0:i0+di,j0:j0+dj,k0:k0+dk,l0:l0+dl] = buf
l0 += dl
k0 += dk
j0 += dj
i0 += di
vk0 = numpy.einsum('ijkl,jk->il', eri0, dm)
vk1 = _vhf.rdirect_bindm('cint2e_spsp1', 's4', ('jk->s1il',),
(dm,), 1, mol._atm, mol._bas, mol._env)
self.assertTrue(numpy.allclose(vk0,vk1))
def calc_eri2c(mol, auxmol, Ikl):
nao = mol.nao_nr()
naux = auxmol.nao_nr()
# Merging M1 and M2 to compute the integrals.
atm, bas, env = gto.conc_env(mol._atm, mol._bas, mol._env, auxmol._atm,
auxmol._bas, auxmol._env)
eri2c = np.empty((naux, naux))
pk = 0
for k in range(mol.nbas, mol.nbas + auxmol.nbas):
pl = 0
for l in range(mol.nbas, mol.nbas + auxmol.nbas):
shls = (k, l)
buf = gto.getints_by_shell(Ikl, shls, atm, bas, env)
dk, dl = buf.shape
eri2c[pk:pk + dk, pl:pl + dl] = buf
pl += dl
pk += dk
return eri2c
def auxmol_set(self, auxbas="weigend"):
print "GENERATING INTEGRALS"
auxmol = gto.Mole()
auxmol.atom = self.mol.atom
auxmol.basis = auxbas
auxmol.build()
mol = self.mol
nao = self.n_ao = mol.nao_nr()
naux = self.n_aux = auxmol.nao_nr()
atm, bas, env = gto.conc_env(mol._atm, mol._bas, mol._env, auxmol._atm,
auxmol._bas, auxmol._env)
eri3c = df.incore.aux_e1(mol,
auxmol,
intor='cint3c2e_sph',
aosym='s1',
comp=1)
eri3c = eri3c.reshape(naux, nao, nao).T
print "ERI3C INTEGRALS GENERATED"
eri2c = np.empty((naux, naux))
pk = 0
for k in range(mol.nbas, mol.nbas + auxmol.nbas):
pl = 0
for l in range(mol.nbas, mol.nbas + auxmol.nbas):
shls = (k, l)
buf = gto.getints_by_shell('cint2c2e_sph', shls, atm, bas, env)
dk, dl = buf.shape
eri2c[pk:pk + dk, pl:pl + dl] = buf
pl += dl
pk += dk
print "ERI2C INTEGRALS GENERATED"
self.eri3c = eri3c
self.eri2c = eri2c
RSinv = MatrixPower(eri2c, -0.5)
self.B = np.einsum('ijp,pq->ijq', self.eri3c, RSinv) # (AO,AO,n_aux)
# change to (LAO,LAO,n_aux) BpqR
self.S = self.the_scf.get_ovlp() # (ao X ao)
self.X = MatrixPower(self.S, -1. / 2.) # AO, LAO
print "BpqR GENERATED"
return
def calc_eri3c(mol, auxmol, IklM):
nao = mol.nao_nr()
naux = auxmol.nao_nr()
# Merging M1 and M2 to compute the integrals.
atm, bas, env = gto.conc_env(mol._atm, mol._bas, mol._env, auxmol._atm,
auxmol._bas, auxmol._env)
eri3c = np.empty((nao, nao, naux))
pi = 0
for i in range(mol.nbas):
pj = 0
for j in range(mol.nbas):
pk = 0
for k in range(mol.nbas, mol.nbas + auxmol.nbas):
shls = (i, j, k)
buf = gto.getints_by_shell(IklM, shls, atm, bas, env)
di, dj, dk = buf.shape
eri3c[pi:pi + di, pj:pj + dj, pk:pk + dk] = buf
pk += dk
pj += dj
pi += di
return eri3c
'O': 'cc-pvdz',}
mol.build()
n2c = mol.nao_2c()
numpy.random.seed(1)
mo = numpy.random.random((n2c,n2c)) + numpy.random.random((n2c,n2c))*1j
eri0 = numpy.empty((n2c,n2c,n2c,n2c), dtype=numpy.complex)
pi = 0
for i in range(mol.nbas):
pj = 0
for j in range(mol.nbas):
pk = 0
for k in range(mol.nbas):
pl = 0
for l in range(mol.nbas):
buf = gto.getints_by_shell('int2e_spinor', (i,j,k,l),
mol._atm, mol._bas, mol._env)
di, dj, dk, dl = buf.shape
eri0[pi:pi+di,pj:pj+dj,pk:pk+dk,pl:pl+dl] = buf
pl += dl
pk += dk
pj += dj
pi += di
nao, nmo = mo.shape
eri0 = numpy.dot(mo.T.conj(), eri0.reshape(nao,-1))
eri0 = numpy.dot(eri0.reshape(-1,nao), mo)
eri0 = eri0.reshape(nmo,nao,nao,nmo).transpose(2,3,0,1).copy()
eri0 = numpy.dot(mo.T.conj(), eri0.reshape(nao,-1))
eri0 = numpy.dot(eri0.reshape(-1,nao), mo)
eri0 = eri0.reshape((nmo,)*4)
'O': 'cc-pvdz',}
mol.build()
n2c = mol.nao_2c()
numpy.random.seed(1)
mo = numpy.random.random((n2c,n2c)) + numpy.random.random((n2c,n2c))*1j
eri0 = numpy.empty((n2c,n2c,n2c,n2c), dtype=numpy.complex)
pi = 0
for i in range(mol.nbas):
pj = 0
for j in range(mol.nbas):
pk = 0
for k in range(mol.nbas):
pl = 0
for l in range(mol.nbas):
buf = gto.getints_by_shell('cint2e', (i,j,k,l),
mol._atm, mol._bas, mol._env)
di, dj, dk, dl = buf.shape
eri0[pi:pi+di,pj:pj+dj,pk:pk+dk,pl:pl+dl] = buf
pl += dl
pk += dk
pj += dj
pi += di
nao, nmo = mo.shape
eri0 = numpy.dot(mo.T.conj(), eri0.reshape(nao,-1))
eri0 = numpy.dot(eri0.reshape(-1,nao), mo)
eri0 = eri0.reshape(nmo,nao,nao,nmo).transpose(2,3,0,1).copy()
eri0 = numpy.dot(mo.T.conj(), eri0.reshape(nao,-1))
eri0 = numpy.dot(eri0.reshape(-1,nao), mo)
eri0 = eri0.reshape((nmo,)*4)
def auxmol_set(self,auxbas = "weigend"):
print "===================="
print "GENERATING INTEGRALS"
print "===================="
auxmol = gto.Mole()
auxmol.atom = self.hf1.mol.atom
auxmol.basis = auxbas
auxmol.build()
mol = self.hf1.mol
nao = self.n_ao[0] = int(mol.nao_nr())
naux = self.n_aux[0] = auxmol.nao_nr()
atm, bas, env = gto.conc_env(mol._atm, mol._bas, mol._env, auxmol._atm, auxmol._bas, auxmol._env)
eri3c = np.empty((nao,nao,naux))
pi = 0
for i in range(mol.nbas):
pj = 0
for j in range(mol.nbas):
pk = 0
for k in range(mol.nbas, mol.nbas+auxmol.nbas):
shls = (i, j, k)
buf = gto.getints_by_shell('cint3c2e_sph', shls, atm, bas, env)
di, dj, dk = buf.shape
eri3c[pi:pi+di,pj:pj+dj,pk:pk+dk] = buf
pk += dk
pj += dj
pi += di
eri2c = np.empty((naux,naux))
pk = 0
for k in range(mol.nbas, mol.nbas+auxmol.nbas):
pl = 0
for l in range(mol.nbas, mol.nbas+auxmol.nbas):
shls = (k, l)
buf = gto.getints_by_shell('cint2c2e_sph', shls, atm, bas, env)
dk, dl = buf.shape
eri2c[pk:pk+dk,pl:pl+dl] = buf
pl += dl
pk += dk
self.eri3c.append(eri3c)
self.eri2c.append(eri2c)
print "\nAA INT GENERATED"
self.eri3c.append(eri3c)
self.eri2c.append(eri2c)
RSinv = MatrixPower(eri2c,-0.5)
self.B0 = np.einsum('ijp,pq->ijq', eri3c, RSinv)
auxmol = mol = nao = naux = None
auxmol = gto.Mole()
auxmol.atom = self.hf3.mol.atom
auxmol.basis = auxbas
auxmol.build()
mol = self.hf3.mol
nao = self.n_ao[2] = int(mol.nao_nr())
naux = self.n_aux[2] = auxmol.nao_nr()
atm, bas, env = gto.conc_env(mol._atm, mol._bas, mol._env, auxmol._atm, auxmol._bas, auxmol._env)
eri3c = np.empty((nao,nao,naux))
pi = 0
for i in range(mol.nbas):
pj = 0
for j in range(mol.nbas):
pk = 0
for k in range(mol.nbas, mol.nbas+auxmol.nbas):
shls = (i, j, k)
buf = gto.getints_by_shell('cint3c2e_sph', shls, atm, bas, env)
di, dj, dk = buf.shape
eri3c[pi:pi+di,pj:pj+dj,pk:pk+dk] = buf
pk += dk
pj += dj
pi += di
eri2c = np.empty((naux,naux))
pk = 0
for k in range(mol.nbas, mol.nbas+auxmol.nbas):
pl = 0
for l in range(mol.nbas, mol.nbas+auxmol.nbas):
shls = (k, l)
buf = gto.getints_by_shell('cint2c2e_sph', shls, atm, bas, env)
dk, dl = buf.shape
eri2c[pk:pk+dk,pl:pl+dl] = buf
pl += dl
pk += dk
# if(self.hyb[0] > 0.01):
# eri3cBO = np.zeros((nao,nao,naux))
# for i in range(naux):
# eri3cBO[:,:,i] = TransMat(eri3c[:,:,i],self.U)
# eri3c = eri3cBO.copy()
print "\nWHOLE INT GENERATED"
self.eri3c.append(eri3c)
self.eri2c.append(eri2c)
RSinv = MatrixPower(eri2c,-0.5)
self.B1 = np.einsum('ijp,pq->ijq', eri3c, RSinv)
auxmol = mol = nao = naux = None
return
'O': 'cc-pvdz',}
mol.build()
n2c = mol.nao_2c()
numpy.random.seed(1)
mo = numpy.random.random((n2c,n2c)) + numpy.random.random((n2c,n2c))*1j
eri0 = numpy.empty((n2c,n2c,n2c,n2c), dtype=numpy.complex)
pi = 0
for i in range(mol.nbas):
pj = 0
for j in range(mol.nbas):
pk = 0
for k in range(mol.nbas):
pl = 0
for l in range(mol.nbas):
buf = gto.getints_by_shell('cint2e', (i,j,k,l),
mol._atm, mol._bas, mol._env)
di, dj, dk, dl = buf.shape
eri0[pi:pi+di,pj:pj+dj,pk:pk+dk,pl:pl+dl] = buf
pl += dl
pk += dk
pj += dj
pi += di
nao, nmo = mo.shape
eri0 = numpy.dot(mo.T.conj(), eri0.reshape(nao,-1))
eri0 = numpy.dot(eri0.reshape(-1,nao), mo)
eri0 = eri0.reshape(nmo,nao,nao,nmo).transpose(2,3,0,1).copy()
eri0 = numpy.dot(mo.T.conj(), eri0.reshape(nao,-1))
eri0 = numpy.dot(eri0.reshape(-1,nao), mo)
eri0 = eri0.reshape((nmo,)*4)
'O': 'cc-pvdz',}
mol.build()
n2c = mol.nao_2c()
numpy.random.seed(1)
mo = numpy.random.random((n2c,n2c)) + numpy.random.random((n2c,n2c))*1j
eri0 = numpy.empty((n2c,n2c,n2c,n2c), dtype=numpy.complex)
pi = 0
for i in range(mol.nbas):
pj = 0
for j in range(mol.nbas):
pk = 0
for k in range(mol.nbas):
pl = 0
for l in range(mol.nbas):
buf = gto.getints_by_shell('int2e_spinor', (i,j,k,l),
mol._atm, mol._bas, mol._env)
di, dj, dk, dl = buf.shape
eri0[pi:pi+di,pj:pj+dj,pk:pk+dk,pl:pl+dl] = buf
pl += dl
pk += dk
pj += dj
pi += di
nao, nmo = mo.shape
eri0 = numpy.dot(mo.T.conj(), eri0.reshape(nao,-1))
eri0 = numpy.dot(eri0.reshape(-1,nao), mo)
eri0 = eri0.reshape(nmo,nao,nao,nmo).transpose(2,3,0,1).copy()
eri0 = numpy.dot(mo.T.conj(), eri0.reshape(nao,-1))
eri0 = numpy.dot(eri0.reshape(-1,nao), mo)
eri0 = eri0.reshape((nmo,)*4)
