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))
print ""
result = []
for tag_h1_p in [tag_active, tag_virtual]:
for tag_h1_q in [tag_active, tag_virtual]:
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]:
print ""
result = []
for tag_h1_p in [tag_active, tag_virtual]:
for tag_h1_q in [tag_active, tag_virtual]:
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]:
HD_AV1 = sqa.term( 1.0, [""], [V_AV1, sqa.sfExOp([x1,a1,x2,a2])] )
HD_AV2 = sqa.term( 1.0, [""], [V_AV2, sqa.sfExOp([x1,a1,a2,x2])] )
T_C = sqa.term( 1.0, [""], [K_C, sqa.sfExOp([i1,i2])] )
T_A = sqa.term( 1.0, [""], [K_A, sqa.sfExOp([x1,x2])] )
T_V = sqa.term( 1.0, [""], [K_V, sqa.sfExOp([a1,a2])] )
#first excitation
E_aiEbj1a = sqa.term( 1.0, [""], [sqa.sfExOp([a, i]) , sqa.sfExOp([p,q])])
E_aiEbj1b = sqa.term( 1.0, [""], [sqa.sfExOp([p, i]) , sqa.sfExOp([a,q])])
E_aiEbj2a = sqa.term( 1.0, [""], [sqa.sfExOp([s, r]) , sqa.sfExOp([j,b])])
E_aiEbj2b = sqa.term( 1.0, [""], [sqa.sfExOp([s, b]) , sqa.sfExOp([j,r])])
'''
result = sqa.normalOrder(sqa.multiplyTerms(E_aiEbj2b, E_aiEbj1b))
for t in result:
t.contractDeltaFuncs_new()
sqa.removeVirtOps_sf(result)
sqa.termChop(result)
sqa.combineTerms(result)
extendedR1=[]
for t in result:
extendedR1 += sqa.contractCoreOps_sf(t)
for t in extendedR1:
t.contractDeltaFuncs_new()
sqa.termChop(extendedR1)
sqa.combineTerms(extendedR1)
for t in extendedR1:
print t
result = []
# One-body part ....
for tag_h1_p in [tag_active, tag_virtual]:
for tag_h1_q in [tag_active, tag_virtual]:
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, [], E_ijka + [h_pq] + E_pq + E_bnml)
batch1 = sqa.normalOrder(term1)
sqa.removeVirtOps_sf(batch1)
for t in batch1:
t.contractDeltaFuncs_new()
sqa.combineTerms(batch1)
sqa.termChop(batch1)
result += batch1
term2 = sqa.term(-1.0, [], E_ijka + E_bnml + [h_pq] + E_pq)
batch2 = sqa.normalOrder(term2)
for t in batch2:
t.contractDeltaFuncs_new()
result = []
# One-body part ....
for tag_h1_p in [tag_active, tag_virtual]:
for tag_h1_q in [tag_active, tag_virtual]:
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, [], E_ijka + [h_pq] + E_pq + E_bnml)
batch1 = sqa.normalOrder(term1)
sqa.removeVirtOps_sf(batch1)
for t in batch1:
t.contractDeltaFuncs_new()
sqa.combineTerms(batch1)
sqa.termChop(batch1)
result += batch1
term2 = sqa.term(-1.0, [], E_ijka + E_bnml + [h_pq] + E_pq)
batch2 = sqa.normalOrder(term2)
for t in batch2:
t.contractDeltaFuncs_new()
