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
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))
# Write out the equation for A.p
print '//Number of terms : ', nbrEqs
print ' FEqInfo EqsRes[%i] = {\n'%(nbrEqs)
geraldCode.WriteCodeSimple(result, AllTensors, CommentKey)
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:
t.contractDeltaFuncs_new()
sqa.termChop(extendedR1)
sqa.combineTerms(extendedR1)
extendedR2=[]
for t in result2:
extendedR2 += sqa.contractCoreOps_sf(t)
for t in extendedR2:
t.contractDeltaFuncs_new()
sqa.termChop(extendedR2)
sqa.combineTerms(extendedR2)
extendedR3=[]
for t in result3:
