def cleanup_normalordered(result, deltas):
t0 = time.clock()
length = len(result)
for t in result:
t.contractDeltaFuncs_new()
sqa.removeVirtOps_sf(result)
sqa.termChop(result)
sqa.combineTerms(result)
result2 = []
for t in result:
result2 += sqa.contractCoreOps_sf(t)
for t in result2:
t.contractDeltaFuncs_new()
sqa.termChop(result2)
sqa.combineTerms(result2)
result = []
for r in result2:
item1 = geraldCode.replaceRepeatIndicesWithDeltas(r, deltas)
item2 = geraldCode.replaceSingleKdeltaWithDeltas(item1, deltas)
result.append(geraldCode.replaceAllKdeltaWithDeltas(item2, deltas))
print 'cleanup time: (', length, '->', len(result), ')', time.clock() - t0
del result2
def simplify_all(result, deltas, cumulantE4=False, cumulantE3=False):
for t in result:
t.contractDeltaFuncs_new()
sqa.removeVirtOps_sf(result)
sqa.termChop(result)
sqa.combineTerms(result)
extendedR = []
for t in result:
extendedR += sqa.contractCoreOps_sf(t)
for t in extendedR:
t.contractDeltaFuncs_new()
sqa.termChop(extendedR)
sqa.combineTerms(extendedR)
result = []
for r in extendedR:
item1 = replaceRepeatIndicesWithDeltas(r, deltas)
item2 = replaceSingleKdeltaWithDeltas(item1, deltas)
result.append(replaceAllKdeltaWithDeltas(item2, deltas))
if (cumulantE4):
x1 = sqa.index('Ax1', [sqa.options.active_type], True)
x2 = sqa.index('Ax2', [sqa.options.active_type], True)
x3 = sqa.index('Ax3', [sqa.options.active_type], True)
x4 = sqa.index('Ax4', [sqa.options.active_type], True)
x5 = sqa.index('Ax5', [sqa.options.active_type], True)
x6 = sqa.index('Ax6', [sqa.options.active_type], True)
sqa.decomp_4rdms_to_3rdms_sf(result, 'E4', sqa.sfExOp([x1, x2]),
sqa.sfExOp([x1, x2, x3, x4]),
sqa.sfExOp([x1, x2, x3, x4]),
sqa.sfExOp([x1, x2, x3, x4]),
sqa.sfExOp([x1, x2, x3, x4, x5, x6]))
if (cumulantE3):
x1 = sqa.index('Ax1', [sqa.options.active_type], True)
x2 = sqa.index('Ax2', [sqa.options.active_type], True)
x3 = sqa.index('Ax3', [sqa.options.active_type], True)
x4 = sqa.index('Ax4', [sqa.options.active_type], True)
sqa.decomp_3rdms_to_2rdms_sf(result, 'E3', sqa.sfExOp([x1, x2]),
sqa.sfExOp([x1, x2, x3, x4]))
return result
# Define the normal-ordered overlap
Cin = sqa.tensor('V', [i,j,p,a], [])
Cout = sqa.tensor('b', [k,l,q,b], [])
if (withC):
Op1 = sqa.term( 1.0, [''], [Cin, sqa.sfExOp([p, i]) , sqa.sfExOp([a, j])])
Op2 = sqa.term( 1.0, [''], [Cout, sqa.sfExOp([l, b]) , sqa.sfExOp([k, q])])
else:
Op1 = sqa.term( 1.0, [''], [sqa.sfExOp([p, i]) , sqa.sfExOp([a, j])])
Op2 = sqa.term( 1.0, [''], [sqa.sfExOp([l, b]) , sqa.sfExOp([k, q])])
result = sqa.normalOrder(sqa.multiplyTerms(Op2, Op1))
# Simplify the result
for t in result:
t.contractDeltaFuncs_new()
sqa.removeVirtOps_sf(result)
sqa.termChop(result)
sqa.combineTerms(result)
extendedR=[]
for t in result:
extendedR += sqa.contractCoreOps_sf(t)
for t in extendedR:
t.contractDeltaFuncs_new()
sqa.termChop(extendedR)
sqa.combineTerms(extendedR)
result = []
rdmDelta = [deltaC, deltaA, deltaV]
for r in extendedR:
item1=geraldCode.replaceRepeatIndicesWithDeltas(r, rdmDelta)
item2=geraldCode.replaceSingleKdeltaWithDeltas(item1, rdmDelta)
result.append(geraldCode.replaceAllKdeltaWithDeltas(item2, rdmDelta))
p = sqa.index('p', [tag_h1_p], True)
q = sqa.index('q', [tag_h1_q], True)
E_pq = [sqa.sfExOp([p, q])]
h_pq = sqa.tensor('h', [p, q], [hsym])
term1 = sqa.term(1.0, [], [h_pq] + E_pq + T_klmc + E_cmlk)
batch1 = sqa.normalOrder(term1)
sqa.removeVirtOps_sf(batch1)
for t in batch1:
t.contractDeltaFuncs_new()
sqa.combineTerms(batch1)
sqa.termChop(batch1)
result += batch1
sqa.combineTerms(result)
sqa.termChop(result)
for tag_h2_p in [tag_active, tag_virtual]:
for tag_h2_q in [tag_active, tag_virtual]:
for tag_h2_r in [tag_active, tag_virtual]:
for tag_h2_s in [tag_active, tag_virtual]:
p = sqa.index('p', [tag_h2_p], True)
q = sqa.index('q', [tag_h2_q], True)
r = sqa.index('r', [tag_h2_r], True)
s = sqa.index('s', [tag_h2_s], True)
p = sqa.index('p', [tag_h1_p], True)
q = sqa.index('q', [tag_h1_q], True)
E_pq = [sqa.sfExOp([p, q])]
h_pq = sqa.tensor('h', [p, q], [hsym])
term1 = sqa.term( 1.0, [], [h_pq] + E_pq + T_klmc + E_cmlk)
batch1 = sqa.normalOrder(term1)
sqa.removeVirtOps_sf(batch1)
for t in batch1:
t.contractDeltaFuncs_new()
sqa.combineTerms(batch1)
sqa.termChop(batch1)
result += batch1
sqa.combineTerms(result)
sqa.termChop(result)
for tag_h2_p in [tag_active, tag_virtual]:
for tag_h2_q in [tag_active, tag_virtual]:
for tag_h2_r in [tag_active, tag_virtual]:
for tag_h2_s in [tag_active, tag_virtual]:
p = sqa.index('p', [tag_h2_p], True)
q = sqa.index('q', [tag_h2_q], True)
r = sqa.index('r', [tag_h2_r], True)
s = sqa.index('s', [tag_h2_s], True)
print "HF Fermi expectation form"
result = []
for t in Nterms2:
tmp = sqa.HFFermi( t )
result.append( tmp )
print tmp
print ""
print "contract form"
for t in result:
t.contractDeltaFuncs()
print t
print ""
print "remove near zero terms"
sqa.termChop(result)
for t in result:
print t
print ""
#sqa.combineTerms(result, maxThreads = 5)
sqa.combineTerms(result)
print "combined terms"
for t in result:
print t
print ""
print "change idx"
result2 = []
for t in result:
tmp = sqa.idxname( t )
result1 = []
result2 = []
result3 = []
result4 = []
for t in commutator1:
result1 += sqa.normalOrder(sqa.multiplyTerms(E_aiEbj2a, t))
result2 += sqa.normalOrder(sqa.multiplyTerms(E_aiEbj2b, t))
for t in commutator2:
result3 += sqa.normalOrder(sqa.multiplyTerms(E_aiEbj2a, t))
result4 += sqa.normalOrder(sqa.multiplyTerms(E_aiEbj2b, t))
for t in result1+result2+result3+result4:
t.contractDeltaFuncs_new()
sqa.removeVirtOps_sf(result1)
sqa.termChop(result1)
sqa.combineTerms(result1)
sqa.removeVirtOps_sf(result2)
sqa.termChop(result2)
sqa.combineTerms(result2)
sqa.removeVirtOps_sf(result3)
sqa.termChop(result3)
sqa.combineTerms(result3)
sqa.removeVirtOps_sf(result4)
sqa.termChop(result4)
sqa.combineTerms(result4)
extendedR1=[]
for t in result1:
extendedR1 += sqa.contractCoreOps_sf(t)
for t in extendedR1:
