mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-18 20:13:07 +01:00
141 lines
4.1 KiB
Python
Executable File
141 lines
4.1 KiB
Python
Executable File
#!/usr/bin/env python
|
|
# -*- coding: utf-8 -*-
|
|
import sys
|
|
import matplotlib.pyplot as plt
|
|
from matplotlib import lines
|
|
from pylab import *
|
|
|
|
if __name__ == '__main__':
|
|
inputfile = sys.argv[1]
|
|
with open(str(inputfile),'r') as f:
|
|
vec_s1 = [float(x) for x in f.readline().split()]
|
|
mat_I = np.array([[float(x) for x in ln.split()] for ln in f])
|
|
#mat_I = np.loadtxt(str(inputfile),skiprows=1)
|
|
|
|
print vec_s1
|
|
print mat_I
|
|
#enable the following lines if you dont have a working X display
|
|
#import matplotlib
|
|
#matplotlib.use('Agg')
|
|
|
|
#MUTUALI INFORMATION PLOT:
|
|
|
|
# edit the following line to select the orbitals...
|
|
zselect=False
|
|
if zselect:
|
|
select =[]
|
|
select.extend(range(34,132))
|
|
select = [x-1 for x in select]
|
|
nselect = len(select)
|
|
vec_s1_s = np.zeros(nselect)
|
|
mat_I_s = np.zeros((nselect,nselect))
|
|
print mat_I_s, vec_s1_s
|
|
|
|
for i,x in enumerate(select):
|
|
vec_s1_s[i]=vec_s1[x]
|
|
for i,x in enumerate(select):
|
|
for j,y in enumerate(select):
|
|
mat_I_s[i,j] = mat_I[x,y]
|
|
|
|
|
|
print vec_s1_s
|
|
print mat_I_s
|
|
vec_s1 = vec_s1_s
|
|
mat_I = mat_I_s
|
|
|
|
|
|
|
|
|
|
#end selection
|
|
|
|
|
|
N= len(mat_I)
|
|
print N
|
|
theta = np.zeros(N)
|
|
r=np.zeros(N)
|
|
labels=np.zeros(N)
|
|
area=np.zeros(N)
|
|
|
|
for i in range(N):
|
|
theta[i]=-2*pi/N*i+pi/2
|
|
r[i]=1.0
|
|
if zselect:
|
|
labels[i]=select[i]+1
|
|
else:
|
|
labels[i]=i+1
|
|
area[i]=vec_s1[i]*500
|
|
|
|
if (len(sys.argv) > 2):
|
|
for j in range(2,len(sys.argv)):
|
|
if (sys.argv[j] == '-c'):
|
|
coordfile = sys.argv[j+1]
|
|
with open(str(coordfile),'r') as f:
|
|
for i in range(N):
|
|
line = f.readline().split()
|
|
theta[i] = float(line[0]) +pi/2
|
|
r[i] = float(line[1])
|
|
print 'theta=',theta
|
|
print 'r=',r
|
|
|
|
|
|
|
|
|
|
ax = plt.subplot(111,polar=True)
|
|
ax.set_xticklabels([])
|
|
ax.set_yticklabels([])
|
|
ax.grid(b=False)
|
|
c = plt.scatter(theta,r,c="Red",s=area)
|
|
|
|
|
|
if (len(sys.argv) > 2):
|
|
for j in range(2,len(sys.argv)):
|
|
print 'sys.argv',j,sys.argv[j]
|
|
if (sys.argv[j] == '-t'):
|
|
plt.title(sys.argv[j+1])
|
|
break
|
|
else:
|
|
plt.title('N = '+str(N/2)+', Results file: '+sys.argv[1])
|
|
|
|
#this is dummy:
|
|
#c1 = plt.scatter(theta,(r+0.05),c="red",s=0)
|
|
|
|
for i in range(N):
|
|
# plt.annotate(int(labels[i]),xy=(theta[i],(r[i]+0.2)),size='xx-large',)
|
|
plt.text(theta[i],(r[i]+0.25),int(labels[i]),size='x-small',ha='center',va='center')
|
|
for j in range(i,N):
|
|
x =[theta[i],theta[j]]
|
|
y =[r[i],r[j]]
|
|
#y =[1,1]
|
|
if mat_I[i,j] >= 0.1:
|
|
line1 = lines.Line2D(x, y, linewidth=3, color='black',linestyle='-', alpha=0.8,label='0.1')
|
|
ax.add_line(line1)
|
|
elif mat_I[i,j] >=0.01:
|
|
line2 = lines.Line2D(x, y, linewidth=3, color='green',linestyle='-', alpha=0.8,label='0.01')
|
|
ax.add_line(line2)
|
|
elif mat_I[i,j] >=0.001:
|
|
line3 = lines.Line2D(x, y, linewidth=3, color='gray',linestyle='-', alpha=0.6,label='0.001')
|
|
ax.add_line(line3)
|
|
params = {'legend.fontsize': 16,
|
|
'legend.linewidth': 2}
|
|
|
|
#need to check if the three types of lines really exist.
|
|
if 'line1' in locals() and 'line2' in locals() and 'line3' in locals():
|
|
ax.legend([line1, line2, line3],[line1.get_label(),line2.get_label(),line3.get_label()],bbox_to_anchor=(0.00,1.0),fancybox=True,shadow=True)
|
|
elif 'line1' in locals() and 'line2' in locals():
|
|
ax.legend([line1, line2],[line1.get_label(),line2.get_label()],bbox_to_anchor=(0.00,1.0),fancybox=True,shadow=True)
|
|
elif 'line1' in locals() and 'line3' in locals():
|
|
ax.legend([line1, line3],[line1.get_label(),line3.get_label()],bbox_to_anchor=(0.00,1.0),fancybox=True,shadow=True)
|
|
elif 'line2' in locals() and 'line3' in locals():
|
|
ax.legend([line2, line3],[line2.get_label(),line3.get_label()],bbox_to_anchor=(0.00,1.0),fancybox=True,shadow=True)
|
|
elif 'line1' in locals():
|
|
ax.legend([line1],[line1.get_label()],bbox_to_anchor=(0.00,1.0),fancybox=True,shadow=True)
|
|
elif 'line2' in locals():
|
|
ax.legend([line3],[line2.get_label()],bbox_to_anchor=(0.00,1.0),fancybox=True,shadow=True)
|
|
elif 'line3' in locals():
|
|
ax.legend([line2],[line3.get_label()],bbox_to_anchor=(0.00,1.0),fancybox=True,shadow=True)
|
|
#probably not the best way to code it.
|
|
|
|
#for saving, enable matplotlib.use('Agg')
|
|
#plt.savefig(str(sys.argv[1])+'.eps')
|
|
plt.show()
|