I want to build a grid from sampled data. I could use a machine learning - clustering algorithm, like k-means, but I want to restrict the centres to be roughly uniformly distributed.
I have come up with an approach using the scikit-learn nearest neighbours search: pick a point at random, delete all points within radius r then repeat. This works well, but wondering if anyone has a better (faster) way of doing this.
In response to comments I have tried two alternate methods, one turns out much slower the other is about the same...
Method 0 (my first attempt):
def get_centers0(X, r):
N = X.shape[0]
D = X.shape[1]
grid = np.zeros([0,D])
nearest = near.NearestNeighbors(radius = r, algorithm = 'auto')
while N > 0:
nearest.fit(X)
x = X[int(random()*N), :]
_, del_x = nearest.radius_neighbors(x)
X = np.delete(X, del_x[0], axis = 0)
grid = np.vstack([grid, x])
N = X.shape[0]
return grid
Method 1 (using the precomputed graph):
def get_centers1(X, r):
N = X.shape[0]
D = X.shape[1]
grid = np.zeros([0,D])
nearest = near.NearestNeighbors(radius = r, algorithm = 'auto')
nearest.fit(X)
graph = nearest.radius_neighbors_graph(X)
#This method is very slow even before doing any 'pruning'
Method 2:
def get_centers2(X, r, k):
N = X.shape[0]
D = X.shape[1]
k = k
grid = np.zeros([0,D])
nearest = near.NearestNeighbors(radius = r, algorithm = 'auto')
while N > 0:
nearest.fit(X)
x = X[np.random.randint(0,N,k), :]
#min_dist = near.NearestNeighbors().fit(x).kneighbors(x, n_neighbors = 1, return_distance = True)
min_dist = dist(x, k, 2, np.ones(k)) # where dist is a cython compiled function
x = x[min_dist < 0.1,:]
_, del_x = nearest.radius_neighbors(x)
X = np.delete(X, del_x[0], axis = 0)
grid = np.vstack([grid, x])
N = X.shape[0]
return grid
Running these as follows:
N = 50000
r = 0.1
x1 = np.random.rand(N)
x2 = np.random.rand(N)
X = np.vstack([x1, x2]).T
tic = time.time()
grid0 = get_centers0(X, r)
toc = time.time()
print 'Method 0: ' + str(toc - tic)
tic = time.time()
get_centers1(X, r)
toc = time.time()
print 'Method 1: ' + str(toc - tic)
tic = time.time()
grid2 = get_centers2(X, r)
toc = time.time()
print 'Method 1: ' + str(toc - tic)
Method 0 and 2 are about the same...
Method 0: 0.840130090714
Method 1: 2.23365592957
Method 2: 0.774812936783
I'm not sure from the question exactly what you are trying to do. You mention wanting to create an "approximate grid", or a "uniform distribution", while the code you provide selects a subset of points such that no pairwise distance is greater than r.
A couple possible suggestions:
if what you want is an approximate grid, I would construct the grid you want to approximate, and then query for the nearest neighbor of each grid point. Depending on your application, you might further trim these results to cut-out points whose distance from the grid point is larger than is useful for you.
if what you want is an approximately uniform distribution drawn from among the points, I would do a kernel density estimate (sklearn.neighbors.KernelDensity) at each point, and do a randomized sub-selection from the dataset weighted by the inverse of the local density at each point.
if what you want is a subset of points such that no pairwise distance is greater than r, I would start by constructing a radius_neighbors_graph with radius r, which will, in one go, give you a list of all points which are too close together. You can then use a pruning algorithm similar to the one you wrote above to remove points based on these sparse graph distances.
I hope that helps!
I have come up with a very simple method which is much more efficient than my previous attempts.
This one simply loops over the data set and adds the current point to the list of grid points only if it is greater than r distance from all existing centers. This method is around 20 times faster than my previous attempts. Because there are no external libraries involved I can run this all in cython...
#cython.boundscheck(False)
#cython.wraparound(False)
#cython.nonecheck(False)
def get_centers_fast(np.ndarray[DTYPE_t, ndim = 2] x, double radius):
cdef int N = x.shape[0]
cdef int D = x.shape[1]
cdef int m = 1
cdef np.ndarray[DTYPE_t, ndim = 2] xc = np.zeros([10000, D])
cdef double r = 0
cdef double r_min = 10
cdef int i, j, k
for k in range(D):
xc[0,k] = x[0,k]
for i in range(1, N):
r_min = 10
for j in range(m):
r = 0
for k in range(D):
r += (x[i, k] - xc[j, k])**2
r = r**0.5
if r < r_min:
r_min = r
if r_min > radius:
m = m + 1
for k in range(D):
xc[m - 1,k] = x[i,k]
nonzero = np.nonzero(xc[:,0])[0]
xc = xc[nonzero,:]
return xc
Running these methods as follows:
N = 40000
r = 0.1
x1 = np.random.normal(size = N)
x1 = (x1 - min(x1)) / (max(x1)-min(x1))
x2 = np.random.normal(size = N)
x2 = (x2 - min(x2)) / (max(x2)-min(x2))
X = np.vstack([x1, x2]).T
tic = time.time()
grid0 = gt.get_centers0(X, r)
toc = time.time()
print 'Method 0: ' + str(toc - tic)
tic = time.time()
grid2 = gt.get_centers2(X, r, 10)
toc = time.time()
print 'Method 2: ' + str(toc - tic)
tic = time.time()
grid3 = gt.get_centers_fast(X, r)
toc = time.time()
print 'Method 3: ' + str(toc - tic)
The new method is around 20 times faster. It could be made even faster, if I stopped looping early (e.g. if k successive iterations fail to produce a new center).
Method 0: 0.219595909119
Method 2: 0.191949129105
Method 3: 0.0127329826355
Maybe you could only re-fit the nearest object every k << N deletions to speedup the process. Most of the time the neighborhood structure should not change much.
Sounds like you are trying to reinvent one of the following:
cluster features (see BIRCH)
data bubbles (see "Data bubbles: Quality preserving performance boosting for hierarchical clustering")
canopy pre-clustering
i.e. this concept has already been invented at least three times with small variations.
Technically, it is not clustering. K-means isn't really clustering either.
It is much more adequately described as vector quantization.
Related
currently running into a problem solving this.
The objective of the exercise given is to find a polynom of certian degree (the degree is given) from a dataset of points (that can be noist) and to best fit it using least sqaure method.
I don't understand the steps that lead to solving the linear equations?
what are the steps or should anyone provide such a python program that lead to the matrix that I put as an argument in my decomposition program?
Note:I have a python program for cubic splines ,LU decomposition/Guassian decomposition.
Thanks.
I tried to apply guassin / LU decomposition straight away on the dataset but I understand there are more steps to the solution...
I donwt understand how cubic splines add to the mix either..
Edit:
guassian elimintaion :
import numpy as np
import math
def swapRows(v,i,j):
if len(v.shape) == 1:
v[i],v[j] = v[j],v[i]
else:
v[[i,j],:] = v[[j,i],:]
def swapCols(v,i,j):
v[:,[i,j]] = v[:,[j,i]]
def gaussPivot(a,b,tol=1.0e-12):
n = len(b)
# Set up scale factors
s = np.zeros(n)
for i in range(n):
s[i] = max(np.abs(a[i,:]))
for k in range(0,n-1):
# Row interchange, if needed
p = np.argmax(np.abs(a[k:n,k])/s[k:n]) + k
if abs(a[p,k]) < tol: error.err('Matrix is singular')
if p != k:
swapRows(b,k,p)
swapRows(s,k,p)
swapRows(a,k,p)
# Elimination
for i in range(k+1,n):
if a[i,k] != 0.0:
lam = a[i,k]/a[k,k]
a[i,k+1:n] = a[i,k+1:n] - lam*a[k,k+1:n]
b[i] = b[i] - lam*b[k]
if abs(a[n-1,n-1]) < tol: error.err('Matrix is singular')
# Back substitution
b[n-1] = b[n-1]/a[n-1,n-1]
for k in range(n-2,-1,-1):
b[k] = (b[k] - np.dot(a[k,k+1:n],b[k+1:n]))/a[k,k]
return b
def polyFit(xData,yData,m):
a = np.zeros((m+1,m+1))
b = np.zeros(m+1)
s = np.zeros(2*m+1)
for i in range(len(xData)):
temp = yData[i]
for j in range(m+1):
b[j] = b[j] + temp
temp = temp*xData[i]
temp = 1.0
for j in range(2*m+1):
s[j] = s[j] + temp
temp = temp*xData[i]
for i in range(m+1):
for j in range(m+1):
a[i,j] = s[i+j]
return gaussPivot(a,b)
degree = 10 # can be any degree
polyFit(xData,yData,degree)
I was under the impression the code above gets a dataset of points and a degree. The output should be coeefients of a polynom that fits those points but I have a grader that was provided by my proffesor , and after checking the grading the polynom that returns has a lrage error.
After that I tried the following LU decomposition instead:
import numpy as np
def swapRows(v,i,j):
if len(v.shape) == 1:
v[i],v[j] = v[j],v[i]
else:
v[[i,j],:] = v[[j,i],:]
def swapCols(v,i,j):
v[:,[i,j]] = v[:,[j,i]]
def LUdecomp(a,tol=1.0e-9):
n = len(a)
seq = np.array(range(n))
# Set up scale factors
s = np.zeros((n))
for i in range(n):
s[i] = max(abs(a[i,:]))
for k in range(0,n-1):
# Row interchange, if needed
p = np.argmax(np.abs(a[k:n,k])/s[k:n]) + k
if abs(a[p,k]) < tol: error.err('Matrix is singular')
if p != k:
swapRows(s,k,p)
swapRows(a,k,p)
swapRows(seq,k,p)
# Elimination
for i in range(k+1,n):
if a[i,k] != 0.0:
lam = a[i,k]/a[k,k]
a[i,k+1:n] = a[i,k+1:n] - lam*a[k,k+1:n]
a[i,k] = lam
return a,seq
def LUsolve(a,b,seq):
n = len(a)
# Rearrange constant vector; store it in [x]
x = b.copy()
for i in range(n):
x[i] = b[seq[i]]
# Solution
for k in range(1,n):
x[k] = x[k] - np.dot(a[k,0:k],x[0:k])
x[n-1] = x[n-1]/a[n-1,n-1]
for k in range(n-2,-1,-1):
x[k] = (x[k] - np.dot(a[k,k+1:n],x[k+1:n]))/a[k,k]
return x
the results were a bit better but nowhere near what it should be
Edit 2:
I tried the chebyshev method suggested in the comments and came up with:
import numpy as np
def chebyshev_transform(x, n):
"""
Transforms x-coordinates to Chebyshev coordinates
"""
return np.cos(n * np.arccos(x))
def chebyshev_design_matrix(x, n):
"""
Constructs the Chebyshev design matrix
"""
x_cheb = chebyshev_transform(x, n)
T = np.zeros((len(x), n+1))
T[:,0] = 1
T[:,1] = x_cheb
for i in range(2, n+1):
T[:,i] = 2 * x_cheb * T[:,i-1] - T[:,i-2]
return T
degree =10
f = lambda x: np.cos(X)
xdata = np.linspace(-1,1,num=100)
ydata = np.array([f(i) for i in xdata])
M = chebyshev_design_matrix(xdata,degree)
D_x ,D_y = np.linalg.qr(M)
D_x, seq = LUdecomp(D_x)
A = LUsolve(D_x,D_y,seq)
I can't use linalg.qr in my program , it was just for checking how it works.In addition , I didn't get the 'slow way' of the formula that were in the comment.
The program cant get an x point that is not between -1 and 1 , is there any way around it , any normalizition?
Thanks a lot.
Hints:
You are probably asked for an unsophisticated method. If the degree of the polynomial remains low, you can use the straightforward approach below. For the sake of the explanation, I'll use a cubic model.
Assume that you want to fit your data to this polynomial, by observing that it seems to follow a cubic behavior:
ax³ + bx² + cx + d ~ y
[All x and y should be understood with an index i which is omitted for notational convenience.]
If there are more than four data points, you get an overdetermined system of equations, usually with no solution. The trick is to consider the error on the individual equations, e = ax³ + bx² + cx + d - y, and to minimize the total error. As the error is a signed number, negative errors would make minimization impossible. Instead, we minimize the sum of squared errors. (The sum of absolute errors is another option but it unfortunately leads to a much harder problem.)
Min(a, b, c, d) Σ(ax³ + bx² + cx + d - y)²
As the unknown parameters are unconstrained, it suffices to look for a stationary point, i.e. cancel the gradient of the total error. By differentiation on the unknowns a, b, c and d, we obtain
2Σ(ax³x³ + bx²x³ + cxx³ + dx³ - yx³) = 0
2Σ(ax³x² + bx²x² + cxx² + dx² - yx²) = 0
2Σ(ax³x + bx²x + cxx + dx - yx ) = 0
2Σ(ax³ + bx² + cx + d - y ) = 0
As you can recognize, this is a square linear system of equations.
I have two time series A and B. A with length m and B with length n. m << n. Both have the dimension d.
I calculate the distance between A and all subsequencies in B by sliding A over B.
In python the code looks like this.
def sliding_dist(A,B)
n = len(B)
dist = np.zeros(n)
for i in range(n-m):
subrange = B[i:i+m,:]
distance = np.linalg.norm(A-subrange)
dist[i] = distance
return dist
Now this code takes a lot of time to execute and I have very many calculations to do.
I need to speed up the calculations. My guess is that I could do this by using convolutions, and multiplication in frequency domain(FFT). However, I have been unable to implement it.
Any ideas? :) Thanks
norm(A - subrange) isn't a convolution in itself, but it may be expressed as:
sqrt(dot(A, A) + dot(subrange, subrange) - 2 * dot(A, subrange))
How to calculate each term fast:
dot(A, A) - this is just a constant.
dot(subrange, subrange) - this can be calculated in O(1) (per position) using a recursive approach.
dot(A, subrange) - this is a convolution in this context. So this can be calculated in the frequency domain via the convolution theorem.1
Note, however, that you're unlikely to see a performance improvement if the subrange size is only 10.
1. AKA fast convolution.
Implementation with matrix operations, like I mentioned in the comment. Idea is to evaluate norm step by step. In your case i'th value is:
d[i] = sqrt((A[0] - B[i])^2 + (A[1] - B[+1])^2 + ... + (A[m-1] - B[i+m-1])^2)
First three lines calculate sum of squares, and last line is doing sqrt().
Speed-up is ~60x.
import numpy
import time
def sliding_dist(A, B):
m = len(A)
n = len(B)
dist = numpy.zeros(n-m)
for i in range(n-m):
subrange = B[i:i+m]
distance = numpy.linalg.norm(A-subrange)
dist[i] = distance
return dist
def sd_2(A, B):
m = len(A)
dist = numpy.square(A[0] - B[:-m])
for i in range(1, m):
dist += numpy.square(A[i] - B[i:-m+i])
return numpy.sqrt(dist, out=dist)
A = numpy.random.rand(10)
B = numpy.random.rand(500)
x = 1000
t = time.time()
for _ in range(x):
d1 = sliding_dist(A, B)
t1 = time.time()
for _ in range(x):
d2 = sd_2(A, B)
t2 = time.time()
print numpy.allclose(d1, d2)
print 'Orig %0.3f ms, second approach %0.3f ms' % ((t1 - t) * 1000., (t2 - t1) * 1000.)
print 'Speedup ', (t1 - t) / (t2 - t1)
Update
This is 're-implementation' of norm you need in matrix operations. It is not flexible if you want some other norm that numpy offers. Different approach is possible, to create matrix of B sliding windows and make norm on that whole array, since norm() receives parameter axis. Here is implementation of that approach, but speed-up is ~40x, which is slower than previous.
def sd_3(A, B):
m = len(A)
n = len(B)
bb = numpy.empty((len(B) - m, m))
for i in range(m):
bb[:, i] = B[i:-m+i]
return numpy.linalg.norm(A - bb, axis=1)
I am trying to solve the following problem via a Finite Difference Approximation in Python using NumPy:
$u_t = k \, u_{xx}$, on $0 < x < L$ and $t > 0$;
$u(0,t) = u(L,t) = 0$;
$u(x,0) = f(x)$.
I take $u(x,0) = f(x) = x^2$ for my problem.
Programming is not my forte so I need help with the implementation of my code. Here is my code (I'm sorry it is a bit messy, but not too bad I hope):
## This program is to implement a Finite Difference method approximation
## to solve the Heat Equation, u_t = k * u_xx,
## in 1D w/out sources & on a finite interval 0 < x < L. The PDE
## is subject to B.C: u(0,t) = u(L,t) = 0,
## and the I.C: u(x,0) = f(x).
import numpy as np
import matplotlib.pyplot as plt
# definition of initial condition function
def f(x):
return x^2
# parameters
L = 1
T = 10
N = 10
M = 100
s = 0.25
# uniform mesh
x_init = 0
x_end = L
dx = float(x_end - x_init) / N
#x = np.zeros(N+1)
x = np.arange(x_init, x_end, dx)
x[0] = x_init
# time discretization
t_init = 0
t_end = T
dt = float(t_end - t_init) / M
#t = np.zeros(M+1)
t = np.arange(t_init, t_end, dt)
t[0] = t_init
# Boundary Conditions
for m in xrange(0, M):
t[m] = m * dt
# Initial Conditions
for j in xrange(0, N):
x[j] = j * dx
# definition of solution to u_t = k * u_xx
u = np.zeros((N+1, M+1)) # NxM array to store values of the solution
# finite difference scheme
for j in xrange(0, N-1):
u[j][0] = x**2 #initial condition
for m in xrange(0, M):
for j in xrange(1, N-1):
if j == 1:
u[j-1][m] = 0 # Boundary condition
else:
u[j][m+1] = u[j][m] + s * ( u[j+1][m] - #FDM scheme
2 * u[j][m] + u[j-1][m] )
else:
if j == N-1:
u[j+1][m] = 0 # Boundary Condition
print u, t, x
#plt.plot(t, u)
#plt.show()
So the first issue I am having is I am trying to create an array/matrix to store values for the solution. I wanted it to be an NxM matrix, but in my code I made the matrix (N+1)x(M+1) because I kept getting an error that the index was going out of bounds. Anyways how can I make such a matrix using numpy.array so as not to needlessly take up memory by creating a (N+1)x(M+1) matrix filled with zeros?
Second, how can I "access" such an array? The real solution u(x,t) is approximated by u(x[j], t[m]) were j is the jth spatial value, and m is the mth time value. The finite difference scheme is given by:
u(x[j],t[m+1]) = u(x[j],t[m]) + s * ( u(x[j+1],t[m]) - 2 * u(x[j],t[m]) + u(x[j-1],t[m]) )
(See here for the formulation)
I want to be able to implement the Initial Condition u(x[j],t[0]) = x**2 for all values of j = 0,...,N-1. I also need to implement Boundary Conditions u(x[0],t[m]) = 0 = u(x[N],t[m]) for all values of t = 0,...,M. Is the nested loop I created the best way to do this? Originally I tried implementing the I.C. and B.C. under two different for loops which I used to calculate values of the matrices x and t (in my code I still have comments placed where I tried to do this)
I think I am just not using the right notation but I cannot find anywhere in the documentation for NumPy how to "call" such an array so at to iterate through each value in the proposed scheme. Can anyone shed some light on what I am doing wrong?
Any help is very greatly appreciated. This is not homework but rather to understand how to program FDM for Heat Equation because later I will use similar methods to solve the Black-Scholes PDE.
EDIT: So when I run my code on line 60 (the last "else" that I use) I get an error that says invalid syntax, and on line 51 (u[j][0] = x**2 #initial condition) I get an error that reads "setting an array element with a sequence." What does that mean?
I am trying to optimize a snippet that gets called a lot (millions of times) so any type of speed improvement (hopefully removing the for-loop) would be great.
I am computing a correlation function of some j'th particle with all others
C_j(|r-r'|) = sqrt(E((s_j(r')-s_k(r))^2)) averaged over k.
My idea is to have a variable corrfun which bins data into some bins (the r, defined elsewhere). I find what bin of r each s_k belongs to and this is stored in ind. So ind[0] is the index of r (and thus the corrfun) for which the j=0 point corresponds to. Multiple points can fall into the same bin (in fact I want bins to be big enough to contain multiple points) so I sum together all of the (s_j(r')-s_k(r))^2 and then divide by number of points in that bin (stored in variable rw). The code I ended up making for this is the following (np is for numpy):
for k, v in enumerate(ind):
if j==k:
continue
corrfun[v] += (s[k]-s[j])**2
rw[v] += 1
rw2 = rw
rw2[rw < 1] = 1
corrfun = np.sqrt(np.divide(corrfun, rw2))
Note, the rw2 business was because I want to avoid divide by 0 problems but I do return the rw array and I want to be able to differentiate between the rw=0 and rw=1 elements. Perhaps there is a more elegant solution for this as well.
Is there a way to make the for-loop faster? While I would like to not add the self interaction (j==k) I am even ok with having self interaction if it means I can get significantly faster calculation (length of ind ~ 1E6 so self interaction is probably insignificant anyways).
Thank you!
Ilya
Edit:
Here is the full code. Note, in the full code I am averaging over j as well.
import numpy as np
def twopointcorr(x,y,s,dr):
width = np.max(x)-np.min(x)
height = np.max(y)-np.min(y)
n = len(x)
maxR = np.sqrt((width/2)**2 + (height/2)**2)
r = np.arange(0, maxR, dr)
print(r)
corrfun = r*0
rw = r*0
print(maxR)
''' go through all points'''
for j in range(0, n-1):
hypot = np.sqrt((x[j]-x)**2+(y[j]-y)**2)
ind = [np.abs(r-h).argmin() for h in hypot]
for k, v in enumerate(ind):
if j==k:
continue
corrfun[v] += (s[k]-s[j])**2
rw[v] += 1
rw2 = rw
rw2[rw < 1] = 1
corrfun = np.sqrt(np.divide(corrfun, rw2))
return r, corrfun, rw
I debug test it the following way
from twopointcorr import twopointcorr
import numpy as np
import matplotlib.pyplot as plt
import time
n=1000
x = np.random.rand(n)
y = np.random.rand(n)
s = np.random.rand(n)
print('running two point corr functinon')
start_time = time.time()
r,corrfun,rw = twopointcorr(x,y,s,0.1)
print("--- Execution time is %s seconds ---" % (time.time() - start_time))
fig1=plt.figure()
plt.plot(r, corrfun,'-x')
fig2=plt.figure()
plt.plot(r, rw,'-x')
plt.show()
Again, the main issue is that in the real dataset n~1E6. I can resample to make it smaller, of course, but I would love to actually crank through the dataset.
Here is the code that use broadcast, hypot, round, bincount to remove all the loops:
def twopointcorr2(x, y, s, dr):
width = np.max(x)-np.min(x)
height = np.max(y)-np.min(y)
n = len(x)
maxR = np.sqrt((width/2)**2 + (height/2)**2)
r = np.arange(0, maxR, dr)
osub = lambda x:np.subtract.outer(x, x)
ind = np.clip(np.round(np.hypot(osub(x), osub(y)) / dr), 0, len(r)-1).astype(int)
rw = np.bincount(ind.ravel())
rw[0] -= len(x)
corrfun = np.bincount(ind.ravel(), (osub(s)**2).ravel())
return r, corrfun, rw
to compare, I modified your code as follows:
def twopointcorr(x,y,s,dr):
width = np.max(x)-np.min(x)
height = np.max(y)-np.min(y)
n = len(x)
maxR = np.sqrt((width/2)**2 + (height/2)**2)
r = np.arange(0, maxR, dr)
corrfun = r*0
rw = r*0
for j in range(0, n):
hypot = np.sqrt((x[j]-x)**2+(y[j]-y)**2)
ind = [np.abs(r-h).argmin() for h in hypot]
for k, v in enumerate(ind):
if j==k:
continue
corrfun[v] += (s[k]-s[j])**2
rw[v] += 1
return r, corrfun, rw
and here is the code to check the results:
import numpy as np
n=1000
x = np.random.rand(n)
y = np.random.rand(n)
s = np.random.rand(n)
r1, corrfun1, rw1 = twopointcorr(x,y,s,0.1)
r2, corrfun2, rw2 = twopointcorr2(x,y,s,0.1)
assert np.allclose(r1, r2)
assert np.allclose(corrfun1, corrfun2)
assert np.allclose(rw1, rw2)
and the %timeit results:
%timeit twopointcorr(x,y,s,0.1)
%timeit twopointcorr2(x,y,s,0.1)
outputs:
1 loop, best of 3: 5.16 s per loop
10 loops, best of 3: 134 ms per loop
Your original code on my system runs in about 5.7 seconds. I fully vectorized the inner loop and got it to run in 0.39 seconds. Simply replace your "go through all points" loop with this:
points = np.column_stack((x,y))
hypots = scipy.spatial.distance.cdist(points, points)
inds = np.rint(hypots.clip(max=maxR) / dr).astype(np.int)
# go through all points
for j in range(n): # n.b. previously n-1, not sure why
ind = inds[j]
np.add.at(corrfun, ind, (s - s[j])**2)
np.add.at(rw, ind, 1)
rw[ind[j]] -= 1 # subtract self
The first observation was that your hypot code was computing 2D distances, so I replaced that with cdist from SciPy to do it all in a single call. The second was that the inner for loop was slow, and thanks to an insightful comment from #hpaulj I vectorized that as well using np.add.at().
Since you asked how to vectorize the inner loop as well, I did that later. It now takes 0.25 seconds to run, for a total speedup of over 20x. Here's the final code:
points = np.column_stack((x,y))
hypots = scipy.spatial.distance.cdist(points, points)
inds = np.rint(hypots.clip(max=maxR) / dr).astype(np.int)
sn = np.tile(s, (n,1)) # n copies of s
diffs = (sn - sn.T)**2 # squares of pairwise differences
np.add.at(corrfun, inds, diffs)
rw = np.bincount(inds.flatten(), minlength=len(r))
np.subtract.at(rw, inds.diagonal(), 1) # subtract self
This uses more memory but does produce a substantial speedup vs. the single-loop version above.
Ok, so as it turns out outer products are incredibly memory expensive, however, using answers from #HYRY and #JohnZwinck i was able to make code that is still roughly linear in n in memory and computes fast (0.5 seconds for the test case)
import numpy as np
def twopointcorr(x,y,s,dr,maxR=-1):
width = np.max(x)-np.min(x)
height = np.max(y)-np.min(y)
n = len(x)
if maxR < dr:
maxR = np.sqrt((width/2)**2 + (height/2)**2)
r = np.arange(0, maxR+dr, dr)
corrfun = r*0
rw = r*0
for j in range(0, n):
ind = np.clip(np.round(np.hypot(x[j]-x,y[j]-y) / dr), 0, len(r)-1).astype(int)
np.add.at(corrfun, ind, (s - s[j])**2)
np.add.at(rw, ind, 1)
rw[0] -= n
corrfun = np.sqrt(np.divide(corrfun, np.maximum(rw,1)))
r=np.delete(r,-1)
rw=np.delete(rw,-1)
corrfun=np.delete(corrfun,-1)
return r, corrfun, rw
I'm writing a code in Python that predicts the energy levels of Hydrogen which I will use as a template for research into quarkonium energy levels. I'm using the scipy.integrate.odeint() function to solve the Shroedinger equation and it works fine for the lower energy levels up to n=6. I don't expect I'll have much need to go beyond that, but odeint returns Excess work done on this call (perhaps wrong Dfun type). which only encourages me to extend what I can predict.
The Shroedinger equation substitution I'm using is:
u'' - (l*(l+1)/r**2 - 2mu_e(E-V_emag(r))) * u = 0
=>
u' = v
v' = ((l*(l+1))/(r**2) - 2.0*mu_e*(E - V_emag(r)))*u
I'm then using scipy.integrate.odeint() on it and iterating through energies and using other functions I've defined that assess turning points and nodes in the result. The way I find the energy levels is finding the lowest possible E value where the number of turning points and nodes matches what it should; then incrementing L by 1 and finding the new ground energy, e.g. if L=0 I'll find n=1 energy and if L=3, I'll find the n=2 energy.
Once the code increments to L=7 it doesn't return anything useful. The range of r has been extended but I've tried with keeping it the same to reduce the number of steps but to no avail. The code is self-taught so in my research I've read about Jacobians. I'm afraid I haven't worked out what they are or if I need one yet. Any ideas?
def v_emag(r):
v = -alpha/r
return v
def s_e(y,r,l,E): #Shroedinger equation for electromagntism
x = numpy.zeros_like(y)
x[0] = y[1]
x[1] = ((l*(l+1))/(r**2) - 2.0*mu_e*(E - V_emag(r)))*y[0]
return x
def i_s_e(l,E,start=0.001,stop=None,step=(0.005*bohr)):
if stop is None:
stop = ((l+1)*30-10)*bohr
r = numpy.arange(start,stop,step)
y = odeint(s_e,y0,r,args=(l,E))
return y
def inormalise_e(l,E,start=0.001,stop=None,step=(0.005*bohr)):
if stop is None:
stop = ((l+1)*30-10)*bohr
r = numpy.arange(start,stop,step)
f = i_s_e(l,E,start,stop,step)[:,0]
f2 = f**2
area = numpy.trapz(f2,x=r)
return f/(numpy.sqrt(area))
def inodes_e(l,E,start=0.001,stop=None,step=(0.005*bohr)):
if stop is None:
stop = ((l+1)*30-10)*bohr
x = i_s_e(l,E,start,stop,step)
r = numpy.arange(start,stop,step)
k=0
for i in range(len(r)-1):
if x[i,0]*x[i+1,0] < 0: #If u value times next u value <0,
k+=1 #crossing of u=0 has occured, therefore count node
return k
def iturns_e(l,E,start=0.001,stop=None,step=(0.005*bohr)):
if stop is None:
stop = ((l+1)*30-10)*bohr
x = i_s_e(l,E,start,stop,step)
r = numpy.arange(start,stop,step)
k = 0
for i in range(len(r)-1):
if x[i,1]*x[i+1,1] < 0: #If du/dr value times next du/dr value <0,
k=k+1 #crossing of du/dr=0, therefore a maximum/minimum
return k
l = 0
while l < 10: #The ground state for a system with a non-zero angular momentum will
E1 = -1.5e-08 #be the energy level of principle quantum number l-1, therefore
E3 = 0 #by changing l, we can find n by searching for the ground state
E2 = 0.5*(E1+E3)
i = 0
while i < 40:
N1 = inodes_e(l,E1)
N2 = inodes_e(l,E2)
N3 = inodes_e(l,E3)
T1 = iturns_e(l,E1)
T2 = iturns_e(l,E2)
T3 = iturns_e(l,E3)
if N1 != N2:# and T1 != T2: #Looks in lower half first, therefore will tend to ground state
E3 = E2
E2 = 0.5*(E1+E3)
elif N2 != N3:# and T2 != T3:
E1 = E2
E2 = 0.5*(E1+E3)
else:
print "Can't find satisfactory E in range"
break
i += 1
x = inormalise_e(l,E2)
if x[((l+1)**2)/0.005] > (x[2*((l+1)**2)/0.005]) and iturns_e(l,E2+1e-20)==1:
print 'Energy of state: n =',(l+1),'is: ',(E2*(10**9)),'eV'
l += 1
else:
E1 = E2+10e-20
I don't know exactly what is wrong with your code and I'm not entirely sure what your while i<40: loop is doing, so perhaps you can correct the following if I'm wrong.
If you want the wavefunctions for a certain n, l for this system you can calculate the energy as E = RH/n^2 where RH is the Rydberg constant, so you don't need to count nodes. If you do need to count nodes, then the number corresponding to the (n,l) is n-l-1, so you can vary E and watch the number of nodes change for fixed l.
The main problem, it seems to me is that your r range isn't large enough to encompass all of the nodes (for large n ~ l), and that odeint doens't know to stay away from the other (unphysical) asymptotic solution, psi ~ exp(+ cr), and so under some conditions sends psi off to ±infinity for large r.
If it's at all helpful, this is what I came up with to find numerical solutions to the SE equation: you need to vary the r-range according to n,l though to avoid the above problems (eg see what happens if you ask for n, l = 10, 9).
import numpy as np
import scipy as sp
from scipy.integrate import odeint
m_e, m_p, hbar = sp.constants.m_e, sp.constants.m_p, sp.constants.hbar
mu_e = m_e*m_p/(m_e + m_p)
bohr = sp.constants.physical_constants['Bohr radius'][0]
Rinfhc = sp.constants.physical_constants['Rydberg constant times hc in J'][0]
RHhc = Rinfhc * mu_e / m_e
fac = sp.constants.e**2/4/sp.pi/sp.constants.epsilon_0
def V(r):
return -fac/r
def deriv(y, r, l, E):
y1, y2 = y
dy1dr = y2
dy2dr = -2*y2/r - (2*mu_e/hbar**2*(E - V(r)) - l*(l+1)/r**2)*y1
return dy1dr, dy2dr
def solveSE(l, E, y0):
rstep = 0.001 * bohr
rmin = rstep
rmax = 200*l * bohr #
r = np.arange(rmin, rmax, rstep)
y, dydt = odeint(deriv, y0, r, args=(l,E)).T
return r, y, dydt
n = 10
l = 2
y0 = (bohr, -bohr)
E = -RHhc / n**2
r, psi, dpsi_dr = solveSE(l, E, y0)
import pylab
pylab.plot(r, psi)
pylab.show()