def test_moints():
# not yet working
# The molecular calculation
mol = gto.Mole()
mol.unit = 'B'
L = 60
mol.atom.extend([
['He', (L / 2., L / 2., L / 2.)],
])
mol.basis = 'cc-pvdz'
mol.build()
# The periodic calculation
cell = pbcgto.Cell()
cell.unit = 'B'
cell.h = np.diag([L, L, L])
cell.gs = np.array([40, 40, 40])
cell.nimgs = [1, 1, 1]
cell.atom = mol.atom
cell.basis = mol.basis
cell.build()
#mf = hf.RHF(mol)
mf = pbchf.RHF(cell)
print(mf.scf())
print "mo coeff shape", mf.mo_coeff.shape
nmo = mf.mo_coeff.shape[1]
print mf.mo_coeff
eri_mo = pbcao2mo.get_mo_eri(cell, [mf.mo_coeff, mf.mo_coeff],
[mf.mo_coeff, mf.mo_coeff])
eri_ao = pbcao2mo.get_ao_eri(cell)
eri_mo2 = ao2mo.incore.general(
np.real(eri_ao), (mf.mo_coeff, mf.mo_coeff, mf.mo_coeff, mf.mo_coeff),
compact=False)
print eri_mo.shape
print eri_mo2.shape
for i in range(nmo * nmo):
for j in range(nmo * nmo):
print i, j, np.real(eri_mo[i, j]), eri_mo2[i, j]
print("ERI dimension")
print(eri_mo.shape), nmo
Ecoul = 0.
Ecoul2 = 0.
nocc = 1
print "diffs"
for i in range(nocc):
for j in range(nocc):
Ecoul += 2 * eri_mo[i * nmo + i, j * nmo + j] - eri_mo[i * nmo + j,
i * nmo + j]
Ecoul2 += 2 * eri_mo2[i * nmo + i, j * nmo +
j] - eri_mo2[i * nmo + j, i * nmo + j]
print Ecoul, Ecoul2
def get_jk_incore(self, cell=None, dm=None, hermi=1, verbose=logger.DEBUG, kpt=None):
'''Get Coulomb (J) and exchange (K) following :func:`scf.hf.RHF.get_jk_`.
*Incore* version of Coulomb and exchange build only.
Currently RHF always uses PBC AO integrals (unlike RKS), since
exchange is currently computed by building PBC AO integrals.
'''
if cell is None: cell = self.cell
if dm is None: dm = self.make_rdm1()
if kpt is None: kpt = self.kpt
log = logger.Logger
if isinstance(verbose, logger.Logger):
log = verbose
else:
log = logger.Logger(cell.stdout, verbose)
log.debug('JK PBC build: incore only with PBC integrals')
if self._eri is None:
log.debug('Building PBC AO integrals')
if kpt is not None and pyscf.lib.norm(kpt) > 1.e-15:
raise RuntimeError("Non-zero k points not implemented for exchange")
self._eri = ao2mo.get_ao_eri(cell)
if np.iscomplexobj(dm) or np.iscomplexobj(self._eri):
vj, vk = dot_eri_dm_complex(self._eri, dm, hermi)
else:
vj, vk = pyscf.scf.hf.dot_eri_dm(self._eri, dm, hermi)
return vj, vk
def test_moints():
# not yet working
# The molecular calculation
mol = gto.Mole()
mol.unit = 'B'
L = 60
mol.atom.extend([['He', (L/2.,L/2.,L/2.)], ])
mol.basis = 'cc-pvdz'
mol.build()
# The periodic calculation
cell = pbcgto.Cell()
cell.unit = 'B'
cell.h = np.diag([L,L,L])
cell.gs = np.array([40,40,40])
cell.nimgs = [1,1,1]
cell.atom = mol.atom
cell.basis = mol.basis
cell.build()
#mf = hf.RHF(mol)
mf = pbchf.RHF(cell)
print (mf.scf())
print "mo coeff shape", mf.mo_coeff.shape
nmo = mf.mo_coeff.shape[1]
print mf.mo_coeff
eri_mo = pbcao2mo.get_mo_eri(cell,
[mf.mo_coeff, mf.mo_coeff], [mf.mo_coeff, mf.mo_coeff])
eri_ao = pbcao2mo.get_ao_eri(cell)
eri_mo2 = ao2mo.incore.general(np.real(eri_ao),
(mf.mo_coeff,mf.mo_coeff,mf.mo_coeff,mf.mo_coeff), compact=False)
print eri_mo.shape
print eri_mo2.shape
for i in range(nmo*nmo):
for j in range(nmo*nmo):
print i, j, np.real(eri_mo[i,j]), eri_mo2[i,j]
print ("ERI dimension")
print (eri_mo.shape), nmo
Ecoul = 0.
Ecoul2 = 0.
nocc = 1
print "diffs"
for i in range(nocc):
for j in range(nocc):
Ecoul += 2*eri_mo[i*nmo+i,j*nmo+j] - eri_mo[i*nmo+j,i*nmo+j]
Ecoul2 += 2*eri_mo2[i*nmo+i,j*nmo+j] - eri_mo2[i*nmo+j,i*nmo+j]
print Ecoul, Ecoul2
