def __init__(self, xmol, g=None):
if g is None:
g = int4g(xmol)
o = xmol.no
v = xmol.nv
# c = xmol.nc
# t = o + v + c
h = o + v
#
kin = int2(xmol, 0)
nuc = int2(xmol, 1)
j = np.einsum("piqi->pq", g[:, :o, :, :o])
k = np.einsum("piiq->pq", g[:, :o, :o, :])
T = kin + nuc + j
# K = T1 + k0
K = np.empty(np.shape(T))
K[:o, :o] = k[:o, :o]
K[o:, o:] = k[o:, o:]
K[:o, o:] = T[:o, o:]
K[o:, :o] = T[o:, :o]
# F0ca
self.F0ca = T[h:, o:h] - k[h:, o:h]
# Fcx, Fca, Fcc
self.Fcx = T[h:, :o] - k[h:, :o]
self.Fca = self.F0ca
self.Fcc = T[h:, h:] - k[h:, h:]
# Ktc, Ktv
self.Ktc = K[:, h:]
self.Ktv = K[:, o:h]
# Ttc, Tth, Ttx
self.Ttc = T[:, h:]
self.Tth = T[:, :h]
self.Ttx = T[:, :o]
def __init__(self, xmol, AO):
x = xmol.no
v = xmol.nv
c = xmol.nc
h = x + v
t = h + c
# g
# _g = ao2mo_4s(AO.g, xmol.Xmo_coeff)
_g = int4g(xmol)
# self.g_PQRS = self.g
self.g = _g
self.g_PQij = self.g[:, :, :x, :x]
self.g_abij = self.g[x:h, x:h, :x, :x]
self.g_ijab = self.g[:x, :x, x:h, x:h]
# for QA
self.g_pqij = self.g[:h, :h, :x, :x]
self.g_Ajij = self.g[h:, :x, :x, :x]
self.g_iBij = self.g[:x, h:, :x, :x]
# r
r_ao = np.load(AO.r)["r"]
_r = ao2mo_4s(r_ao, xmol.Xmo_coeff)
gc_(r_ao, "r_ao")
r_int = _r[:x, :x, :, :]
# Sxy
self.r = 0.375 * r_int + 0.125 * r_int.transpose(1, 0, 2, 3)
gc_(r_int, "r_mo_no_S")
gc_(_r)
# for C
self.r_xyAb = self.r[:, :, h:, x:h]
self.r_xyaB = self.r[:, :, x:h, h:]
self.r_xyab = self.r[:, :, x:h, x:h]
# for QA
self.r_xypq = self.r[:, :, :h, :h]
self.r_xyAj = self.r[:, :, h:, :x]
self.r_xyiB = self.r[:, :, :x, h:]
self.r_xyPq = self.r[:, :, :, :h]
self.r_xypQ = self.r[:, :, :h, :]
self.r_xyPj = self.r[:, :, :, :x]
self.r_xyiQ = self.r[:, :, :x, :]
# for QB
self.r_xyAQ = self.r[:, :, h:, :]
self.r_xyPB = self.r[:, :, h:, :]
self.r_xyAB = self.r[:, :, h:, h:]
self.r_xypB = self.r[:, :, :h, h:]
self.r_xyAq = self.r[:, :, h:, :h]
self.r_xyPb = self.r[:, :, :, x:h]
self.r_xyaQ = self.r[:, :, x:h, :]
# x
x_ao = np.load(AO.x)["x"]
_x = ao2mo_4s(x_ao, xmol.Xmo_coeff)
gc_(x_ao, "x_ao")
x_int = _x[:x, :x, :, :]
# SxySvw
self.x = 0.15625 * x_int + 0.09375 * x_int.transpose(1, 0, 2, 3)
gc_(x_int, "x_mo_no_S")
gc_(_x)
# for pi
self.x_xyPw = self.x[:, :, :, :x]
self.x_xyvQ = self.x[:, :, :x, :]
# for x
self.x_xyvw = self.x[:, :, :x, :x]
# d
d_ao = np.load(AO.d)["d"]
_d = ao2mo_4s(d_ao, xmol._vhf.mo_coeff)
gc_(d_ao, "d_ao")
d_int = _d[:x, :x, :x, :x]
# SxySvw
self.d_xyvw = 0.15625 * d_int + 0.09375 * d_int.transpose(1, 0, 2, 3)
gc_(d_int, "d_mo_no_S")
gc_(_d)
# v
v_ao = np.load(AO.v)["v"]
_v = ao2mo_4s(v_ao, xmol._vhf.mo_coeff)
v_int = _v[:x, :x, :x, :x]
# Sxy
self.v_xyij = 0.375 * v_int + 0.125 * v_int.transpose(1, 0, 2, 3)
gc_(v_int, "v_mo_no_S")
gc_(_v)
def __init__(self, xmol, AO):
x = xmol.no
v = xmol.nv
c = xmol.nc
h = x + v
t = h + c
# g
#_g = ao2mo_4s(AO.g, xmol.Xmo_coeff)
_g = int4g(xmol)
# self.g_PQRS = self.g
self.g = _g
# self.g_PQij = self.g[:, :, :x, :x]
# self.g_abij = self.g[x:h, x:h, :x, :x]
# self.g_ijab = self.g[:x, :x, x:h, x:h]
# for QA
self.g_pqij = self.g[:h, :h, :x, :x]
self.g_Ajij = self.g[h:, :x, :x, :x]
self.g_iBij = self.g[:x, h:, :x, :x]
# r
r_ao = np.load(AO.r)['r']
r_int = ao2mo_4s(r_ao, xmol.Xmo_coeff)
gc_(r_ao, 'r_ao')
# Sxy
self.r = 0.375 * r_int + 0.125 * r_int.transpose(1,0,2,3)
gc_(r_int, 'r_mo_no_S')
# for QA
self.r_xypq = self.r[:x, :x, :h, :h]
self.r_xyAj = self.r[:x, :x, h:, :x]
self.r_xyiB = self.r[:x, :x, :x, h:]
self.r_xyPq = self.r[:x, :x, :, :h]
self.r_xypQ = self.r[:x, :x, :h, :]
self.r_xyPj = self.r[:x, :x, :, :x]
self.r_xyiQ = self.r[:x, :x, :x, :]
self.r_xyAQ = self.r[:x, :x, h:, :]
self.r_xyPB = self.r[:x, :x, :, h:]
# for t with QA
self.r_Pypq = self.r[:, :x, :h, :h]
self.r_xQpq = self.r[:x, :, :h, :h]
self.r_PyAj = self.r[:, :x, h:, :x]
self.r_xQAj = self.r[:x, :, h:, :x]
self.r_PyiB = self.r[:, :x, :x, h:]
self.r_xQiB = self.r[:x, :, :x, h:]
# x
'''
x_ao = np.load(AO.x)['x']
_x = ao2mo_4s(x_ao, xmol._vhf.mo_coeff)
gc_(x_ao, 'x_ao')
x_int = _x[:x, :x, :x, :x]
# SxySvw
self.x_xyvw = 0.15625 * x_int + 0.09375 * x_int.transpose(1,0,2,3)
gc_(x_int, 'x_mo_no_S')
gc_(_x)
'''
# d
d_ao = np.load(AO.d)['d']
_d = ao2mo_4s(d_ao, xmol._vhf.mo_coeff)
gc_(d_ao, 'd_ao')
d_int = _d[:x, :x, :x, :x]
# SxySvw
self.d_xyvw = 0.15625 * d_int + 0.09375 * d_int.transpose(1,0,2,3)
gc_(d_int, 'd_mo_no_S')
gc_(_d)
# v
v_ao = np.load(AO.v)['v']
_v = ao2mo_4s(v_ao, xmol._vhf.mo_coeff)
v_int = _v[:x, :x, :x, :x]
# Sxy
self.v_xyij = 0.375 * v_int + 0.125 * v_int.transpose(1,0,2,3)
gc_(v_int, 'v_mo_no_S')
gc_(_v)
