def jump_index(V_ang, x, y, z, num, nr, rofi):
my_inter_func = RegularGridInterpolator((x, y, z), V_ang)
lebn = lebedev_num_list[num]
lebx = np.zeros(lebn)
leby = np.zeros(lebn)
lebz = np.zeros(lebn)
lebw = np.zeros(lebn)
call_lebedev.lebedev(lebn, lebx, leby, lebz, lebw)
Vr_omega = np.zeros((nr, lebn))
Vomega_r_dr = np.zeros((lebn, nr))
Vomega_r_dr2 = np.zeros((lebn, nr))
for r in range(nr):
Vr_omega[r] = my_inter_func(np.array([lebx, leby, lebz]).T * rofi[r])
Vomega_r = Vr_omega.T
for omega in range(lebn):
Vomega_r_dr[omega] = np.gradient(Vomega_r[omega], rofi)
Vomega_r_dr2[omega] = np.gradient(Vomega_r_dr[omega], rofi)
for r in range(nr):
print(Vomega_r[1730][r])
print("dr")
for r in range(nr):
print(Vomega_r_dr[1730][r])
for r in range(nr):
print(Vomega_r_dr2[1730][r])
plt.plot(rofi, Vomega_r[1730], marker=".")
plt.plot(rofi, Vomega_r_dr[1730] / 20, marker=".")
plt.plot(rofi, Vomega_r_dr2[1730] / 500, marker=".")
plt.show()
def __init__(self,num):
self.lebedev_num = lebedev_num_list[num]
self.lebedev_x = np.zeros(self.lebedev_num)
self.lebedev_y = np.zeros(self.lebedev_num)
self.lebedev_z = np.zeros(self.lebedev_num)
self.lebedev_w = np.zeros(self.lebedev_num)
call_lebedev.lebedev(self.lebedev_num,self.lebedev_x,self.lebedev_y,self.lebedev_z,self.lebedev_w)
def main():
# make environment
pot_region = (2 / np.sqrt(3), 2 / np.sqrt(3), 2 / np.sqrt(3))
radius = np.sqrt(pot_region[0]**2 + pot_region[1]**2 + pot_region[2]**2)
region = (radius, radius, radius)
nr = 201
gridpx = 200
gridpy = 200
gridpz = 200
x, y, z = grid(gridpx, gridpy, gridpz, region)
xx, yy, zz = np.meshgrid(x, y, z)
#make mesh
#linear mesh
#r =np.linspace(0.0001,region,nr)
#log mesh
a = np.log(2) / (nr - 1)
b = radius / (np.e**(a * (nr - 1)) - 1)
rofi = np.array([b * (np.e**(a * i) - 1) for i in range(nr)])
# make potential
V = makepotential(xx,
yy,
zz,
pot_region,
pottype="cubic",
potbottom=-1,
potshow_f=False)
# surface integral
V_radial = surfaceintegral(x,
y,
z,
rofi,
V,
method="lebedev_py",
potshow_f=False)
vofi = np.array(V_radial) # select method of surface integral
# make basis
node_open = 1
node_close = 2
LMAX = 10
all_basis = []
for lvalsh in range(LMAX):
l_basis = []
# for open channel
val = 1.
slo = 0.
for node in range(node_open):
basis = Basis(nr)
emin = -10.
emax = 100.
basis.make_basis(a, b, emin, emax, lvalsh, node, nr, rofi, slo,
vofi, val)
l_basis.append(basis)
# for close channel
val = 0.
slo = -1.
for node in range(node_close):
basis = Basis(nr)
emin = -10.
emax = 100.
basis.make_basis(a, b, emin, emax, lvalsh, node, nr, rofi, slo,
vofi, val)
l_basis.append(basis)
all_basis.append(l_basis)
with open("wavefunc.dat", mode="w") as fw_w:
fw_w.write("#r, l, node, open or close = ")
for l_basis in all_basis:
for nyu_basis in l_basis:
fw_w.write(str(nyu_basis.l))
fw_w.write(str(nyu_basis.node))
if nyu_basis.open:
fw_w.write("open")
else:
fw_w.write("close")
fw_w.write(" ")
fw_w.write("\n")
for i in range(nr):
fw_w.write("{:>13.8f}".format(rofi[i]))
for l_basis in all_basis:
for nyu_basis in l_basis:
fw_w.write("{:>13.8f}".format(nyu_basis.g[i]))
fw_w.write("\n")
hsmat = np.zeros(
(LMAX, LMAX, node_open + node_close, node_open + node_close),
dtype=np.float64)
lmat = np.zeros(
(LMAX, LMAX, node_open + node_close, node_open + node_close),
dtype=np.float64)
qmat = np.zeros(
(LMAX, LMAX, node_open + node_close, node_open + node_close),
dtype=np.float64)
for l1 in range(LMAX):
for l2 in range(LMAX):
if l1 != l2:
continue
for n1 in range(node_open + node_close):
for n2 in range(node_open + node_close):
if all_basis[l1][n1].l != l1 or all_basis[l2][n2].l != l2:
print("error: L is differnt")
sys.exit()
hsmat[l1][l2][n1][n2] = integrate(
all_basis[l1][n1].g[:nr] * all_basis[l2][n2].g[:nr],
rofi, nr) * all_basis[l1][n1].e
lmat[l1][l2][n1][
n2] = all_basis[l1][n1].val * all_basis[l2][n2].slo
qmat[l1][l2][n1][
n2] = all_basis[l1][n1].val * all_basis[l2][n2].val
print("\nhsmat")
print(hsmat)
print("\nlmat")
print(lmat)
print("\nqmat")
print(qmat)
#make not spherical potential
my_radial_interfunc = interpolate.interp1d(rofi, V_radial)
#V_ang = np.where(np.sqrt(xx * xx + yy * yy + zz * zz) < rofi[-1] , V - my_radial_interfunc(np.sqrt(xx * xx + yy * yy + zz * zz)),0. )
#my_V_ang_inter_func = RegularGridInterpolator((x, y, z), V_ang)
my_V_inter_func = RegularGridInterpolator((x, y, z), V)
#WARING!!!!!!!!!!!!!!!!!!!!!!
"""
Fujikata rewrote ~/.local/lib/python3.6/site-packages/scipy/interpolate/interpolate.py line 690~702
To avoid exit with error "A value in x_new is below the interpolation range."
"""
#!!!!!!!!!!!!!!!!!!!!!!!!!!!
#mayavi.mlab.plot3d(xx,yy,V_ang)
# mlab.contour3d(V_ang,color = (1,1,1),opacity = 0.1)
# obj = mlab.volume_slice(V_ang)
# mlab.show()
#for V_L
fw_umat_vl = open("umat_vl_all.dat", mode="w")
for LMAX_k in range(10, 13):
fw_umat_vl_2 = open("umat_vl_L" + str(LMAX_k) + ".dat", mode="w")
t1 = time.time()
umat = np.zeros((node_open + node_close, node_open + node_close, LMAX,
LMAX, 2 * LMAX + 1, 2 * LMAX + 1),
dtype=np.complex64)
#LMAX_k = 3
fw_umat_vl.write(str(LMAX_k))
igridnr = 201
leb_r = np.linspace(0, radius, igridnr)
lebedev_num = lebedev_num_list[-8]
V_L = np.zeros((LMAX_k, 2 * LMAX_k + 1, igridnr), dtype=np.complex64)
leb_x = np.zeros(lebedev_num)
leb_y = np.zeros(lebedev_num)
leb_z = np.zeros(lebedev_num)
leb_w = np.zeros(lebedev_num)
lebedev(lebedev_num, leb_x, leb_y, leb_z, leb_w)
theta = np.arccos(leb_z)
phi = np.where(
leb_x**2 + leb_y**2 != 0.,
np.where(leb_y >= 0,
np.arccos(leb_x / np.sqrt(leb_x**2 + leb_y**2)),
np.pi + np.arccos(leb_x / np.sqrt(leb_x**2 + leb_y**2))),
0.)
for i in range(igridnr):
V_leb_r = my_V_inter_func(
np.array([leb_x, leb_y, leb_z]).T * leb_r[i]) * leb_w
for k in range(LMAX_k):
for q in range(-k, k + 1):
V_L[k][q][i] = 4 * np.pi * np.sum(
V_leb_r * sph_harm(q, k, phi, theta).conjugate())
"""
for k in range(LMAX_k):
for q in range(-k,k+1):
print("k = ",k,"q = ", q)
plt.plot(leb_r,V_L[k][q].real,marker=".")
plt.show()
sys.exit()
"""
g_ln = np.zeros((node_open + node_close, LMAX, igridnr),
dtype=np.float64)
for n1 in range(node_open + node_close):
for l1 in range(LMAX):
my_radial_g_inter_func = interpolate.interp1d(
rofi, all_basis[l1][n1].g[:nr])
g_ln[n1][l1] = my_radial_g_inter_func(leb_r)
C_kq = np.zeros(
(LMAX, LMAX, 2 * LMAX + 1, 2 * LMAX + 1, LMAX_k, 2 * LMAX_k + 1),
dtype=np.float64)
for l1 in range(LMAX):
for l2 in range(LMAX):
for m1 in range(-l1, l1 + 1):
for m2 in range(-l2, l2 + 1):
for k in range(1, LMAX_k):
for q in range(-k, k + 1):
C_kq[l1][l2][m1][m2][k][q] = (-1)**(
-m1) * np.sqrt(
(2 * l1 + 1) *
(2 * l2 + 1)) * Wigner3j(
l1, 0, k, 0, l2,
0).doit() * Wigner3j(
l1, -m1, k, q, l2, m2).doit()
#print(l1,l2,m1,m2,k,q,C_kq[l1][l2][m1][m2][k][q])
count = 0
for l1 in range(LMAX):
for l2 in range(LMAX):
for m1 in range(-l1, l1 + 1):
for m2 in range(-l2, l2 + 1):
for n1 in range(node_open + node_close):
for n2 in range(node_open + node_close):
for k in range(1, LMAX_k):
for q in range(-k, k + 1):
umat[n1][n2][l1][l2][m1][m2] += simps(
g_ln[n1][l1] * V_L[k][q] *
g_ln[n2][l2], leb_r) * C_kq[l1][
l2][m1][m2][k][q] * np.sqrt(
(2 * k + 1) / (4 * np.pi))
fw_umat_vl.write("{:>15.8f}".format(
umat[n1][n2][l1][l2][m1][m2].real))
fw_umat_vl_2.write("{:>15.8f}".format(count))
fw_umat_vl_2.write("{:>15.8f}\n".format(
umat[n1][n2][l1][l2][m1][m2].real))
count += 1
t2 = time.time()
print("LMAX = ", LMAX_k, " time = ", t2 - t1)
fw_umat_vl_2.close()
fw_umat_vl.write("\n")
fw_umat_vl.close()