def genHVec2(vec, info):
debug = False
if debug: print '[genHVec2]: 2e terms'
[k, ndim, E0, H1, V2] = info
sigma = numpy.zeros(ndim)
for idx in range(ndim):
# V2: v[p,q,r,s]ap^+ aq^+ ar as
for s in range(k):
res1 = bits.action(idx, s, 0)
if res1 == None: continue
idx1, sgn1 = res1
for r in range(k):
res2 = bits.action(idx1, r, 0)
if res2 == None: continue
idx2, sgn2 = res2
for q in range(k):
res3 = bits.action(idx2, q, 1)
if res3 == None: continue
idx3, sgn3 = res3
for p in range(k):
res4 = bits.action(idx3, p, 1)
if res4 == None: continue
idx4, sgn4 = res4
sigma[idx4] += V2[
p, q, r, s] * sgn1 * sgn2 * sgn3 * sgn4 * vec[idx]
return sigma
def makeRDM2(civec, info):
debug = False
[k, ndim, E0, H1, V2] = info
if debug: print '\n[makeRDM2] norb/ndim=', k, 2**k
rdm2 = numpy.zeros((k, k, k, k))
for idx in range(ndim):
# ap^+aq^+aras
for s in range(k):
res1 = bits.action(idx, s, 0)
if res1 == None: continue
idx1, sgn1 = res1
for r in range(k):
res2 = bits.action(idx1, r, 0)
if res2 == None: continue
idx2, sgn2 = res2
for q in range(k):
res3 = bits.action(idx2, q, 1)
if res3 == None: continue
idx3, sgn3 = res3
for p in range(k):
res4 = bits.action(idx3, p, 1)
if res4 == None: continue
idx4, sgn4 = res4
rdm2[p, q, r, s] += sgn1 * sgn2 * sgn3 * sgn4 * civec[
idx] * civec[idx4]
# G[i1,i2;j1,j2] = <i1^+ i2^+ j2 j1>
rdm2 = -rdm2
return rdm2
def genHVec1(vec, info):
debug = False
if debug: print '[genHVec1]: 1e terms'
[k, ndim, E0, H1, V2] = info
sigma = numpy.zeros(ndim)
for idx in range(ndim):
# H1: h[p,q]ap^+aq
for q in range(k):
res1 = bits.action(idx, q, 0)
if res1 == None: continue
idx1, sgn1 = res1
for p in range(k):
res2 = bits.action(idx1, p, 1)
if res2 == None: continue
idx2, sgn2 = res2
sigma[idx2] += H1[p, q] * sgn1 * sgn2 * vec[idx]
return sigma
def makeRDM1(civec, info):
debug = False
[k, ndim, E0, H1, V2] = info
if debug: print '\n[makeRDM1] norb/ndim=', k, 2**k
rdm1 = numpy.zeros((k, k))
for idx in range(ndim):
# ap^+aq
for q in range(k):
res1 = bits.action(idx, q, 0)
if res1 == None: continue
idx1, sgn1 = res1
for p in range(k):
res2 = bits.action(idx1, p, 1)
if res2 == None: continue
idx2, sgn2 = res2
# g[p,q] += C^T[idx2]*<idx2|ap^+aq|idx>*C[idx]
rdm1[p, q] += sgn1 * sgn2 * civec[idx2] * civec[idx]
return rdm1
def makePRDM1(civec, info):
debug = False
[k, ndim, E0, H1, V2, S1, R3, P2] = info
if debug: print '\n[makePRDM1] norb/ndim=', k, 2**k
rdm1 = numpy.zeros(k)
for idx in range(ndim):
# ap^+
for p in range(k):
res1 = bits.action(idx, p, 1)
if res1 == None: continue
idx1, sgn1 = res1
rdm1[p] += sgn1 * civec[idx1] * civec[idx]
return rdm1