mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-16 02:53:51 +01:00
44 lines
968 B
Python
44 lines
968 B
Python
#!/usr/bin/env python
|
|
import sys
|
|
from math import *
|
|
arg = sys.argv
|
|
#f = open('data_dft','r')
|
|
n = int(sys.argv[1])
|
|
r = float(sys.argv[2])
|
|
f = open('H'+str(n)+'_'+str(r)+'.xyz','w')
|
|
string=str(n)+"\n"
|
|
f.write(string)
|
|
string="\n"
|
|
f.write(string)
|
|
for i in range(n):
|
|
x = r * cos(2.* i* pi/n)
|
|
y = r * sin(2.* i* pi/n)
|
|
z = 0.
|
|
string="H "+str(x)+" "+str(y)+" "+str(z)+"\n"
|
|
f.write(string)
|
|
|
|
#lines = f.readlines()
|
|
#cipsi_dft= []
|
|
#
|
|
#dissoc = []
|
|
#dissoc.append(float(-76.0179223470363))
|
|
#dissoc.append(float(-76.0592367866993))
|
|
#dissoc.append(float(-76.0678739715659))
|
|
#delta_e = []
|
|
#
|
|
#for line in lines:
|
|
# data = line.split()
|
|
# if(len(data)>0):
|
|
# dft=float(data[1])
|
|
# fci=float(data[2])
|
|
# e=fci+dft
|
|
# cipsi_dft.append(e)
|
|
#
|
|
#print(*cipsi_dft,sep=" & ")
|
|
#
|
|
#for i in 0,1,2:
|
|
# delta_e.append(1000.*(dissoc[i] - cipsi_dft[i]))
|
|
#
|
|
#print(*delta_e,sep=" & ")
|
|
#
|