def c_g_abcd(I1, J1, I2, J2, Ra, Rb, Rc, Rd, ai, bi, ci, di):
gabcd = np.zeros(
(I1 + 1, J1 + 1, I1 + 1, J1 + 1, I2 + 1, J2 + 1, I2 + 1, J2 + 1))
gabcd_c = gabcd.ctypes.data_as(
ctypes.POINTER(ctypes.c_void_p *
((I1 + 1) * (J1 + 1) * (I1 + 1) * (J1 + 1) * (I2 + 1) *
(J2 + 1) * (I2 + 1) * (J2 + 1))))
lib = load_library("libcv2e")
f = getattr(lib, "g_abcd")
I1_c = ctypes.c_int(I1)
J1_c = ctypes.c_int(J1)
I2_c = ctypes.c_int(I2)
J2_c = ctypes.c_int(J2)
Ra = np.array(Ra).astype(np.double)
Rb = np.array(Rb).astype(np.double)
Rc = np.array(Rc).astype(np.double)
Rd = np.array(Rd).astype(np.double)
Ra_c = Ra.ctypes.data_as(ctypes.c_void_p)
Rb_c = Rb.ctypes.data_as(ctypes.c_void_p)
Rc_c = Rc.ctypes.data_as(ctypes.c_void_p)
Rd_c = Rd.ctypes.data_as(ctypes.c_void_p)
ai_c = ctypes.c_double(ai)
bi_c = ctypes.c_double(bi)
ci_c = ctypes.c_double(ci)
di_c = ctypes.c_double(di)
f(gabcd_c, I1_c, J1_c, I2_c, J2_c, Ra_c, Rb_c, Rc_c, Rd_c, ai_c, bi_c,
ci_c, di_c)
return gabcd
def c_get_v2e(mol):
V = np.zeros((mol.basis_num, mol.basis_num, mol.basis_num, mol.basis_num))
V_c = V.ctypes.data_as(
ctypes.POINTER(
ctypes.c_void_p *
(mol.basis_num * mol.basis_num * mol.basis_num * mol.basis_num)))
basis = mol.basis
basis_len = len(basis)
c_R = (ctypes.c_void_p * basis_len)()
c_l = (ctypes.c_int * basis_len)()
c_a = (ctypes.c_void_p * basis_len)()
c_da = (ctypes.c_void_p * basis_len)()
c_P = (ctypes.c_int * basis_len)()
for i in range(basis_len):
c_l[i] = basis[i][1]
c_P[i] = len(basis[i][2])
R_ = np.array([basis[i][0] for i in range(basis_len)]).astype(np.double)
a_ = np.array([basis[i][2] for i in range(basis_len)]).astype(np.double)
da_ = np.array([basis[i][3] for i in range(basis_len)]).astype(np.double)
for i in range(basis_len):
c_R[i] = R_[i].ctypes.data_as(ctypes.c_void_p)
c_a[i] = a_[i].ctypes.data_as(ctypes.c_void_p)
c_da[i] = da_[i].ctypes.data_as(ctypes.c_void_p)
c_basis_len = ctypes.c_int(basis_len)
c_basis_num = ctypes.c_int(mol.basis_num)
lib = load_library("libcv2e")
f = getattr(lib, "get_v2e")
f(V_c, c_R, c_l, c_a, c_da, c_P, c_basis_len, c_basis_num)
return V
def c_T_lm(basis_a, basis_b):
Ra, la, a, da = basis_a
Rb, lb, b, db = basis_b
T_mamb = np.zeros((2 * la + 1, 2 * lb + 1))
T_mamb_c = T_mamb.ctypes.data_as(
ctypes.POINTER(ctypes.c_void_p * ((2 * la + 1) * (2 * lb + 1))))
lib = load_library("libckin")
f = getattr(lib, "T_lm")
a = np.array(a).astype(np.double)
b = np.array(b).astype(np.double)
a_c = a.ctypes.data_as(ctypes.c_void_p)
b_c = b.ctypes.data_as(ctypes.c_void_p)
P = ctypes.c_int(len(a))
Q = ctypes.c_int(len(b))
Ra = np.array(Ra).astype(np.double)
Rb = np.array(Rb).astype(np.double)
Ra_c = Ra.ctypes.data_as(ctypes.c_void_p)
Rb_c = Rb.ctypes.data_as(ctypes.c_void_p)
da = np.array(da).astype(np.double)
db = np.array(db).astype(np.double)
da_c = da.ctypes.data_as(ctypes.c_void_p)
db_c = db.ctypes.data_as(ctypes.c_void_p)
f(T_mamb_c, ctypes.c_int(la), ctypes.c_int(lb), P, Q, Ra_c, Rb_c, a_c, b_c,
da_c, db_c)
return T_mamb
def c_cont_Tij(basis_a, basis_b):
Ra, I, a, da = basis_a
Rb, J, b, db = basis_b
Tab = np.zeros((I + 1, J + 1, I + 1, J + 1))
Tab_c = (ctypes.c_void_p * ((I + 1) * (J + 1) * (I + 1) * (J + 1)))()
Tab_c = Tab.ctypes.data_as(
ctypes.POINTER(ctypes.c_void_p * ((I + 1) * (J + 1) * (I + 1) *
(J + 1))))
lib = load_library("libckin")
f = getattr(lib, "cont_Tij")
a = np.array(a).astype(np.double)
b = np.array(b).astype(np.double)
a_c = a.ctypes.data_as(ctypes.c_void_p)
b_c = b.ctypes.data_as(ctypes.c_void_p)
P = ctypes.c_int(len(a))
Q = ctypes.c_int(len(b))
Ra = np.array(Ra).astype(np.double)
Rb = np.array(Rb).astype(np.double)
Ra_c = Ra.ctypes.data_as(ctypes.c_void_p)
Rb_c = Rb.ctypes.data_as(ctypes.c_void_p)
da = np.array(da).astype(np.double)
db = np.array(db).astype(np.double)
da_c = da.ctypes.data_as(ctypes.c_void_p)
db_c = db.ctypes.data_as(ctypes.c_void_p)
f(Tab_c, ctypes.c_int(I), ctypes.c_int(J), P, Q, Ra_c, Rb_c, a_c, b_c,
da_c, db_c)
return Tab
def c_V1e_lm(basis_a, basis_b, Rc_list, Zc_list):
Ra, la, a, da = basis_a
Rb, lb, b, db = basis_b
V = np.zeros((2 * la + 1, 2 * lb + 1)).astype(np.double)
V_c = V.ctypes.data_as(
ctypes.POINTER(ctypes.c_void_p * ((2 * la + 1) * (2 * lb + 1))))
nuc_num = len(Zc_list)
nuc_num_c = ctypes.c_int(nuc_num)
Rc_list = np.array(Rc_list).astype(np.double)
Rc_list_c = Rc_list.ctypes.data_as(
ctypes.POINTER(ctypes.c_void_p * (3 * nuc_num)))
Zc_list = np.array(Zc_list).astype(np.double)
Zc_list_c = Zc_list.ctypes.data_as(ctypes.c_void_p)
lib = load_library("libcnuc")
f = getattr(lib, "V1e_lm")
I_c = ctypes.c_int(la)
J_c = ctypes.c_int(lb)
a = np.array(a).astype(np.double)
b = np.array(b).astype(np.double)
a_c = a.ctypes.data_as(ctypes.c_void_p)
b_c = b.ctypes.data_as(ctypes.c_void_p)
P = ctypes.c_int(len(a))
Q = ctypes.c_int(len(b))
Ra = np.array(Ra).astype(np.double)
Rb = np.array(Rb).astype(np.double)
Ra_c = Ra.ctypes.data_as(ctypes.c_void_p)
Rb_c = Rb.ctypes.data_as(ctypes.c_void_p)
da = np.array(da).astype(np.double)
db = np.array(db).astype(np.double)
da_c = da.ctypes.data_as(ctypes.c_void_p)
db_c = db.ctypes.data_as(ctypes.c_void_p)
f(V_c, I_c, J_c, P, Q, Ra_c, Rb_c, a_c, b_c, da_c, db_c, Rc_list_c,
Zc_list_c, nuc_num_c)
return V
def c_cont_V2(basis_a, basis_b, basis_c, basis_d):
Ra, I1, a, da = basis_a
Rb, J1, b, db = basis_b
Rc, I2, c, dc = basis_c
Rd, J2, d, dd = basis_d
V = np.zeros(
(I1 + 1, J1 + 1, I1 + 1, J1 + 1, I2 + 1, J2 + 1, I2 + 1, J2 + 1))
V_c = V.ctypes.data_as(
ctypes.POINTER(ctypes.c_void_p *
((I1 + 1) * (J1 + 1) * (I1 + 1) * (J1 + 1) * (I2 + 1) *
(J2 + 1) * (I2 + 1) * (J2 + 1))))
lib = load_library("libcv2e")
f = getattr(lib, "cont_V2e")
I1_c = ctypes.c_int(I1)
J1_c = ctypes.c_int(J1)
I2_c = ctypes.c_int(I2)
J2_c = ctypes.c_int(J2)
Ra = np.array(Ra).astype(np.double)
Rb = np.array(Rb).astype(np.double)
Rc = np.array(Rc).astype(np.double)
Rd = np.array(Rd).astype(np.double)
Ra_c = Ra.ctypes.data_as(ctypes.c_void_p)
Rb_c = Rb.ctypes.data_as(ctypes.c_void_p)
Rc_c = Rc.ctypes.data_as(ctypes.c_void_p)
Rd_c = Rd.ctypes.data_as(ctypes.c_void_p)
a = np.array(a).astype(np.double)
b = np.array(b).astype(np.double)
c = np.array(c).astype(np.double)
d = np.array(d).astype(np.double)
a_c = a.ctypes.data_as(ctypes.c_void_p)
b_c = b.ctypes.data_as(ctypes.c_void_p)
c_c = c.ctypes.data_as(ctypes.c_void_p)
d_c = d.ctypes.data_as(ctypes.c_void_p)
P1 = ctypes.c_int(len(a))
Q1 = ctypes.c_int(len(b))
P2 = ctypes.c_int(len(c))
Q2 = ctypes.c_int(len(d))
da = np.array(da).astype(np.double)
db = np.array(db).astype(np.double)
dc = np.array(dc).astype(np.double)
dd = np.array(dd).astype(np.double)
da_c = da.ctypes.data_as(ctypes.c_void_p)
db_c = db.ctypes.data_as(ctypes.c_void_p)
dc_c = dc.ctypes.data_as(ctypes.c_void_p)
dd_c = dd.ctypes.data_as(ctypes.c_void_p)
f(V_c, I1_c, J1_c, I2_c, J2_c, P1, Q1, P2, Q2, Ra_c, Rb_c, Rc_c, Rd_c, a_c,
b_c, c_c, d_c, da_c, db_c, dc_c, dd_c)
return V
def c_S_ij(I, J, Ax, Bx, ai, bi):
S = np.zeros((I + 1, J + 1)).astype(np.double)
S_c = S.ctypes.data_as(
ctypes.POINTER(ctypes.c_void_p * ((I + 1) * (J + 1))))
lib = load_library("libcovlp")
f = getattr(lib, "S_ij")
I_c = ctypes.c_int(I)
J_c = ctypes.c_int(J)
Ax_c = ctypes.c_double(Ax)
Bx_c = ctypes.c_double(Bx)
ai_c = ctypes.c_double(ai)
bi_c = ctypes.c_double(bi)
f(S_c, I_c, J_c, Ax_c, Bx_c, ai_c, bi_c)
return S
def c_T_ij(I, J, Ax, Bx, ai, bi):
Sij = np.zeros((I + 1, J + 1)).astype(np.double)
Sij_c = Sij.ctypes.data_as(
ctypes.POINTER(ctypes.c_void_p * ((I + 1) * (J + 1))))
Tij = np.zeros((I + 1, J + 1)).astype(np.double)
Tij_c = Tij.ctypes.data_as(
ctypes.POINTER(ctypes.c_void_p * ((I + 1) * (J + 1))))
lib = load_library("libckin")
f = getattr(lib, "T_ij")
I_c = ctypes.c_int(I)
J_c = ctypes.c_int(J)
Ax_c = ctypes.c_double(Ax)
Bx_c = ctypes.c_double(Bx)
ai_c = ctypes.c_double(ai)
bi_c = ctypes.c_double(bi)
f(Tij_c, Sij_c, I_c, J_c, Ax_c, Bx_c, ai_c, bi_c)
return Tij
def c_get_v1e(mol):
V = np.zeros((mol.basis_num, mol.basis_num))
V_c = V.ctypes.data_as(
ctypes.POINTER(ctypes.c_void_p * (mol.basis_num * mol.basis_num)))
Rc_list, Zc_list = [], []
for nuc in mol.nuc:
Zc_list.append(nuc[0])
Rc_list.append(nuc[1:])
nuc_num = len(Zc_list)
nuc_num_c = ctypes.c_int(nuc_num)
Rc_list = np.array(Rc_list).astype(np.double)
Rc_list_c = Rc_list.ctypes.data_as(
ctypes.POINTER(ctypes.c_void_p * (3 * nuc_num)))
Zc_list = np.array(Zc_list).astype(np.double)
Zc_list_c = Zc_list.ctypes.data_as(ctypes.c_void_p)
basis = mol.basis
basis_len = len(basis)
c_R = (ctypes.c_void_p * basis_len)()
c_l = (ctypes.c_int * basis_len)()
c_a = (ctypes.c_void_p * basis_len)()
c_da = (ctypes.c_void_p * basis_len)()
c_P = (ctypes.c_int * basis_len)()
for i in range(basis_len):
c_l[i] = basis[i][1]
c_P[i] = len(basis[i][2])
R_ = np.array([basis[i][0] for i in range(basis_len)]).astype(np.double)
a_ = np.array([basis[i][2] for i in range(basis_len)]).astype(np.double)
da_ = np.array([basis[i][3] for i in range(basis_len)]).astype(np.double)
for i in range(basis_len):
c_R[i] = R_[i].ctypes.data_as(ctypes.c_void_p)
c_a[i] = a_[i].ctypes.data_as(ctypes.c_void_p)
c_da[i] = da_[i].ctypes.data_as(ctypes.c_void_p)
c_basis_len = ctypes.c_int(basis_len)
c_basis_num = ctypes.c_int(mol.basis_num)
lib = load_library("libcnuc")
f = getattr(lib, "get_v1e")
f(V_c, c_R, c_l, c_a, c_da, c_P, c_basis_len, c_basis_num, Rc_list_c,
Zc_list_c, nuc_num_c)
return V
def c_V_ijklm(I, J, Ra, Rb, Rc_list, Zc_list, ai, bi):
V = np.zeros((I + 1, J + 1, I + 1, J + 1)).astype(np.double)
V_c = V.ctypes.data_as(
ctypes.POINTER(ctypes.c_void_p * ((I + 1) * (J + 1) * (I + 1) *
(J + 1))))
lib = load_library("libcnuc")
f = getattr(lib, "V_ijklmn")
I_c = ctypes.c_int(I)
J_c = ctypes.c_int(J)
Ra = np.array(Ra).astype(np.double)
Rb = np.array(Rb).astype(np.double)
Ra_c = Ra.ctypes.data_as(ctypes.c_void_p)
Rb_c = Rb.ctypes.data_as(ctypes.c_void_p)
nuc_num = len(Zc_list)
nuc_num_c = ctypes.c_int(nuc_num)
Rc_list = np.array(Rc_list).astype(np.double)
Rc_list_c = Rc_list.ctypes.data_as(
ctypes.POINTER(ctypes.c_void_p * (3 * nuc_num)))
Zc_list = np.array(Zc_list).astype(np.double)
Zc_list_c = Zc_list.ctypes.data_as(ctypes.c_void_p)
ai_c = ctypes.c_double(ai)
bi_c = ctypes.c_double(bi)
f(V_c, I_c, J_c, Ra_c, Rb_c, Rc_list_c, Zc_list_c, ai_c, bi_c, nuc_num_c)
return V