def get_wann2csh(nbmax, corbs_list):
'''
get transformation from wannier basis to complex spherical harmonics basis.
'''
# basis transformation matrix which merges the corelated orbitals
# to the first places, followed by the uncorrelated orbitals.
ubasis = np.zeros((nbmax, nbmax), dtype=np.complex)
# the spin-orbital index remapping accordingly.
orbs_map = []
for i, corbs in enumerate(corbs_list):
norbs = len(corbs)
for j1 in range(norbs):
orbs_map.append(corbs[j1])
# appending the uncorrelated orbitals
for i in range(nbmax):
if i not in orbs_map:
orbs_map.append(i)
# ubasis: <original basis | correlated orbs-first basis>
for i in range(nbmax):
ubasis[orbs_map[i], i] = 1.
# Unitary transformation from complex Harmonics to wannier.
u_csh2wan_list = get_u_csh2wan_all([len(corbs) for corbs in corbs_list])
# get the transformation from wannier basis to correlated
# orbital-ordered complex spherical Harmonics basis.
u_csh2wan = block_diag(*u_csh2wan_list)
ncorbs = u_csh2wan.shape[0]
u_wan2csh = ubasis.copy()
u_wan2csh[:, :ncorbs] = ubasis[:, :ncorbs].dot(u_csh2wan.T.conj())
return u_wan2csh
def get_h1e_list_wannier(gwannier, corbs_list):
# List of one-body parts of Hamiltonian.
h1e_list = [[]]
for i, corbs in enumerate(corbs_list):
norbs = len(corbs)
h1e_list[0].append(np.zeros((norbs, norbs), dtype=np.complex))
for j1 in range(norbs):
_j1 = corbs[j1]
for j2 in range(norbs):
_j2 = corbs[j2]
h1e_list[0][-1][j1,j2] = gwannier.ham_r[(0,0,0)]["h"][_j1,_j2]\
/float(gwannier.ham_r[(0,0,0)]["deg"])
# Unitary transformation from complex Harmonics to wannier.
u_csh2wan_list = get_u_csh2wan_all([len(corbs) for corbs in corbs_list])
for i, u_csh2wan in enumerate(u_csh2wan_list):
h1e_list[0][i] = u_csh2wan.dot(h1e_list[0][i]).dot(u_csh2wan.T.conj())
return h1e_list