增加了第九章

Author: YouQixiaowu

energy.txt

@@ -1,4 +1,3 @@
-1.89371657371521	-19.389835357666016
 330.47662	-3223.9067
 328.1825	-3221.6094
 330.06717	-3223.4932

src/09-atomic/a.py

@@ -0,0 +1,8 @@
+
+import numpy as np
+
+a = np.random.rand(3,10)
+a = a.tolist()
+b = [3,4,2]
+for i in range(len(b)):
+    print('\t'.join(map(lambda x:str(x), a[i][0:b[i]])))

src/09-atomic/bonds.m

@@ -0,0 +1,21 @@
+clear;
+clf;hold on;
+xy=load('xy.txt');
+neighbor = load('neighbor_atomic.txt');
+bands = zeros(sum(neighbor(:,1))*3,2);
+i = 1;
+for n = 1:size(xy,1)
+    for k=1:neighbor(n,1)
+        bands(i,:) = xy(n,:); i=i+1;
+        bands(i,:) = xy(neighbor(n,1+k)+1,:); i=i+1;
+        bands(i,:) = [NaN,NaN]; i=i+1;
+    end
+end
+plot(bands(:,1),bands(:,2),'-k')
+plot(xy(:,1),xy(:,2),'.');
+axis equal;
+box on
+xlim([60,180]);
+ylim([60,180]);
+xlabel('x (angstrom)');
+ylabel('y (angstrom)');