def getDerivExpression(formula, deriv, order, final_result):
"""
for the given formula, as well as the derivative var(something like
XXXX, XXYZ etc. generated in derivorder.py). We can get the derivatives
expression for the current formula. We note that this process continues
in recursively way until all of the derivatives are processed. If the
final order is arrived, we will push the result into the final_result
"""
result = { }
axis = deriv[order]
nunderscore = 1
for k, bas in formula.iteritems():
# to get rid of the "-" sign first
k = k.replace("-","")
# get the first term in the derivative expression
# the first term is "(l,m,n)*chi(l,m,n - delta)"
(l,m,n) = bas.loweringAng(axis)
# add a comment: if the loweringAng produce new
# l,m,n no matter which one is smaller than 0;
# then l,m,n are all none
# we only need to check that whether l is none or not
# so that to know the new basis set exist or not
if l is not None:
newBasis = basis.basis(l,m,n)
com = bas.getComponent(axis)
newkey1 = k + "_" + str(com)
if result.has_key(newkey1):
for i in range(nunderscore):
newkey1 = newkey1 + "-"
nunderscore = nunderscore + 1
result[newkey1] = newBasis
else:
result[newkey1] = newBasis
# get the second term
# the second term is 2alpha*chi(l,m,n + delta)
(l,m,n) = bas.raisingAng(axis)
newBasis = basis.basis(l,m,n)
newkey2 = k + "_" + "2alpha"
if result.has_key(newkey2):
for i in range(nunderscore):
newkey2 = newkey2 + "_"
nunderscore = nunderscore + 1
result[newkey2] = newBasis
else:
result[newkey2] = newBasis
# now let's judge whether we need to proceed it
order = order + 1
desire_order = len(deriv)
if order == desire_order:
for k, bas in result.iteritems():
final_result[k] = bas
else:
getDerivExpression(result, deriv, order, final_result)
def __init__(self, device, new_basis=None, nphotons=None):
self.device=device
if new_basis==None:
self.basis=basis(nphotons, device.nmodes)
else:
self.basis=new_basis
self.nmodes=self.basis.nmodes
self.nphotons=self.basis.nphotons
self.visibility=1.0
self.set_mode('quantum')
def __init__(self, device, new_basis=None, nphotons=None):
self.device = device
if new_basis == None:
self.basis = basis(nphotons, device.nmodes)
else:
self.basis = new_basis
self.nmodes = self.basis.nmodes
self.nphotons = self.basis.nphotons
self.visibility = 1.0
self.set_mode('quantum')
sys.path.insert(0, '../core') import CGTOs import basis import rhf import pp H1s_exp = 1.24 H1s = CGTOs.getH1s() He1s_exp = 1.6875 * 1.24 He1s = CGTOs.getHe1s() title = 'HeH+, spacing: 0.1 a.u.' label = 'STO-3G\nexp(H1s): ' + str(H1s_exp) + '\nexp(He1s): ' + str(He1s_exp) basis_set = [] basis_set.append(basis.basis(H1s)) basis_set.append(basis.basis(He1s)) basis_per_nuclei = [1, 1] N_charge = [1, 2] e_count = 2 x = np.arange(0.1, 3.5, 0.1) rhf = rhf.rhf(basis_set, basis_per_nuclei, N_charge, e_count, x) E = rhf.solve() pp = pp.pp(title, label)
else:
raise TypeError, 'Invalid state index'
def __str__(self):
s=''
if len(self.nonzero_terms)==0: s+='No nonzero terms in this state'
st=sorted(self.nonzero_terms)
for index in st:
a=self.vector[index]
s+='%.2f + %.2fi ' % (a.real, a.imag)
if self.nphotons<10: s+=' ('+ket(self.basis.modes_from_index(index))+')'
s+='\n'
return s
if __name__=='__main__':
''' Test out the state class '''
from basis import basis
b=basis(5, 25)
print 'Hilbert space dimension:', b.hilbert_space_dimension
s=state(b)
print 'Empty state'
# Add a bit of probability amplitude
s[1,2,3,4,5]+=.1
s[2,3,4,5,6]+=.1
s[0]+=.1
print s
print s[0]
print s[1,2,3,4,5]
raise TypeError, 'Invalid state index'
def __str__(self):
s = ''
if len(self.nonzero_terms) == 0: s += 'No nonzero terms in this state'
st = sorted(self.nonzero_terms)
for index in st:
a = self.vector[index]
s += '%.2f + %.2fi ' % (a.real, a.imag)
if self.nphotons < 10:
s += ' (' + ket(self.basis.modes_from_index(index)) + ')'
s += '\n'
return s
if __name__ == '__main__':
''' Test out the state class '''
from basis import basis
b = basis(5, 25)
print 'Hilbert space dimension:', b.hilbert_space_dimension
s = state(b)
print 'Empty state'
# Add a bit of probability amplitude
s[1, 2, 3, 4, 5] += .1
s[2, 3, 4, 5, 6] += .1
s[0] += .1
print s
print s[0]
print s[1, 2, 3, 4, 5]
