本文整理汇总了Python中molecule.Molecule.toBohr方法的典型用法代码示例。如果您正苦于以下问题：Python Molecule.toBohr方法的具体用法？Python Molecule.toBohr怎么用？Python Molecule.toBohr使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类molecule.Molecule的用法示例。
在下文中一共展示了Molecule.toBohr方法的2个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: open
# 需要导入模块: from molecule import Molecule [as 别名]
# 或者: from molecule.Molecule import toBohr [as 别名]
#!/usr/bin/env python
import sys, numpy as np
sys.path.insert(0,'../../')
from molecule import Molecule
from hessian import Hessian
from frequencies import Frequencies
f = open("template.dat","r").read()
mol = Molecule(f)
mol.toBohr()
mol.toRadian()
hess = Hessian(mol,f)
hess.writeHessian()
## build Gmatrix for H2 ##
muH = 1/mol.masses[0]
G = np.matrix(np.zeros((1,1)))
G[0,0] = 2*muH
h = open("hessian.dat","r").read()
freq = Frequencies(mol,h,G)
for i in freq.getFrequencies():
print(i)
示例2: open
# 需要导入模块: from molecule import Molecule [as 别名]
# 或者: from molecule.Molecule import toBohr [as 别名]
#!/usr/bin/env python
import sys, numpy as np
sys.path.append("../../")
from molecule import Molecule
from frequencies import Frequencies
f = open("template.dat","r").read()
h2cn = Molecule(f)
h2cn.toBohr()
h2cn.toRadian()
## from CFOUR, CCSD(T) / cc-pVTZ
hessianString = open("FCMINT","r").read()
## from Andreas' 8950C code
G = np.array([[ 1.54746225e-01, -4.31856759e-02, -6.50791831e-02, -4.31856759e-02,
-6.50791831e-02, 0.00000000e+00],
[ -4.31856759e-02, 1.07556906e+00, -5.68642680e-02, -3.85732708e-02,
1.24315992e-01, 1.35385841e-17],
[ -6.50791831e-02, -5.68642680e-02, 1.05825984e+00, 1.24315992e-01,
-1.29274488e-01, -2.34948504e-17],
[ -4.31856759e-02, -3.85732708e-02, 1.24315992e-01, 1.07556906e+00,
-5.68642680e-02, 1.35385841e-17],
[ -6.50791831e-02, 1.24315992e-01, -1.29274488e-01, -5.68642680e-02,
1.05825984e+00, -2.34948504e-17],
[ 0.00000000e+00, 1.35385841e-17, -2.34948504e-17, 1.35385841e-17,
-2.34948504e-17, 3.13101008e+00]])