def get_hcore(cell, kpt=np.zeros(3)):
"""Get the core Hamiltonian AO matrix.
"""
hcore = get_t(cell, kpt)
if cell.pseudo:
hcore += get_pp(cell, kpt)
else:
hcore += get_nuc(cell, kpt)
return hcore
def get_hcore(cell, kpt=np.zeros(3)):
'''Get the core Hamiltonian AO matrix.
'''
hcore = get_t(cell, kpt)
if cell.pseudo:
hcore += get_pp(cell, kpt)
else:
hcore += get_nuc(cell, kpt)
return hcore
def get_hcore(cell, kpt=np.zeros(3)):
'''Get the core Hamiltonian AO matrix.
'''
hcore = get_t(cell, kpt)
if cell.pseudo:
hcore += get_pp(cell, kpt)
else:
hcore += get_nuc(cell, kpt)
if len(cell._ecpbas) > 0:
hcore += ecp.ecp_int(cell, kpt)
return hcore
def frag_vnuc_loc(self, impAtom):
'''
get fragment Vnuc
'''
mol = self.frag_mol_ao(impAtom)
if not mol.pseudo: raise Exception("no pseudo-potential applied")
vnuc_ao = get_pp(mol, np.zeros(3)) #gamma point
vnuc_loc = reduce(np.dot, (self.ao2loc.T, vnuc_ao, self.ao2loc))
return vnuc_loc
def test_pp(self):
cell = pbcgto.Cell()
cell.verbose = 0
cell.atom = 'C 0 0 0; C 1 1 1; C 0 2 2; C 2 0 2'
cell.h = np.diag([4, 4, 4])
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.gs = [10, 10, 10]
cell.build()
np.random.seed(1)
k = np.random.random(3)
v0 = get_pp(cell, k)
v1 = pseudo.get_pp(cell, k)
self.assertAlmostEqual(np.linalg.norm(v0-v1), 0, 8)
def test_pp(self):
cell = pbcgto.Cell()
cell.verbose = 0
cell.atom = 'C 0 0 0; C 1 1 1; C 0 2 2; C 2 0 2'
cell.h = np.diag([4, 4, 4])
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.gs = [10, 10, 10]
cell.build()
np.random.seed(1)
k = np.random.random(3)
v0 = get_pp(cell, k)
v1 = pseudo.get_pp(cell, k)
self.assertAlmostEqual(np.linalg.norm(v0 - v1), 0, 8)
def bound_vnuc_sub(self, boundary_atoms, loc2sub, numActive):
vnuc_sub = np.zeros((numActive, numActive), dtype=float)
if (boundary_atoms is None):
return vnuc_sub
else:
mol = self.bound_mol_ao(boundary_atoms)
if not mol.pseudo: raise Exception("no pseudo-potential applied")
vnuc_ao = get_pp(mol, np.zeros(3)) #gamma point
vnuc_loc = reduce(np.dot, (self.ao2loc.T, vnuc_ao, self.ao2loc))
vnuc_sub = reduce(
np.dot,
(loc2sub[:, :numActive].T, vnuc_loc, loc2sub[:, :numActive]))
return vnuc_sub
