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
import secondQuantizationAlgebra as sqa
sqa.options.verbose = False
# definitions
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
i = sqa.index('Ai', [tag_active], False)
j = sqa.index('Aj', [tag_active], False)
k = sqa.index('Ak', [tag_active], False)
a = sqa.index('Va', [tag_virtual], False)
hsym = sqa.symmetry((1, 0), 1)
Dsym_a = sqa.symmetry((2, 1, 0, 3), 1)
Dsym_b = sqa.symmetry((0, 3, 2, 1), 1)
Dsym_c = sqa.symmetry((1, 0, 3, 2), 1)
E_ijka = [sqa.sfExOp([i, j, k, a])]
E_bnml = [sqa.sfExOp([a, k, j, i])]
print ""
print "Evaluation of the IC-MRCI Hamiltonian elements based on"
print "the spin-free generator and the commutator technique"
print ""
print "!!!!! The operator space is L: <Psi|", E_ijka[0], ", ", E_bnml[
0], "|Psi>: R !!!!!"
print "@@@ SIGMA(Ai, Aj, Ak, Va) <-- H(Ai, Aj, Ak, Va; Vb, Am, Al, Ak) T(Ak, Al, Am, Vb)"
print ""
import secondQuantizationAlgebra as sqa
import geraldCode
import mussardCode
sqa.options.verbose = False
# Define needed indexes as being core,active,virtual
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
x1 = sqa.index('Ax1', [tag_active], True)
x2 = sqa.index('Ax2', [tag_active], True)
x3 = sqa.index('Ax3', [tag_active], True)
x4 = sqa.index('Ax4', [tag_active], True)
x5 = sqa.index('Ax5', [tag_active], True)
x6 = sqa.index('Ax6', [tag_active], True)
x7 = sqa.index('Ax7', [tag_active], True)
x8 = sqa.index('Ax8', [tag_active], True)
result = sqa.normalOrder(
sqa.term(1.0, [''], [sqa.sfExOp([x1, x2, x3, x4, x5, x6, x7, x8])]))
result += sqa.normalOrder(
sqa.term(1.0, [''], [sqa.sfExOp([x1, x2, x3, x6, x7, x8])]))
result += sqa.normalOrder(sqa.term(1.0, [''], [sqa.sfExOp([x1, x2, x7, x8])]))
result += sqa.normalOrder(sqa.term(1.0, [''], [sqa.sfExOp([x1, x8])]))
for t in result:
print t
import secondQuantizationAlgebra as sqa
sqa.options.verbose = False
# definitions
tg_core = sqa.options.core_type
tg_active = sqa.options.active_type
tg_virtual = sqa.options.virtual_type
a1 = sqa.index('a1', [tg_active], False)
b1 = sqa.index('b1', [tg_active], False)
a2 = sqa.index('a2', [tg_active], False)
b2 = sqa.index('b2', [tg_active], False)
a3 = sqa.index('a3', [tg_active], False)
b3 = sqa.index('b3', [tg_active], False)
a4 = sqa.index('a4', [tg_active], False)
b4 = sqa.index('b4', [tg_active], False)
a = sqa.index('a', [tg_active], True)
result = []
term = sqa.term(1.0, [], [sqa.sfExOp([a1, b1])] + [sqa.sfExOp([a2, b2])] +
[sqa.sfExOp([a3, b3])])
result += sqa.normalOrder(term)
for t in result:
t.contractDeltaFuncs()
sqa.combineTerms(result)
print "results"
for t in result:
Domains = [tensors[index][3] for index in selection]
Usage = [tensors[index][4] for index in selection]
CommentKey = {}
for tc in list(zip(AllTensors, CommentTensors)):
CommentKey[tc[0]] = tc[1]
# Write out the tensors
print 'namespace NEVPT_' + Class + ' {\n'
geraldCode.writeTensors(AllTensors, CommentKey, Domains, Usage)
# Define needed indexes as being core,active,virtual
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
p = sqa.index('Ap', [tag_active], True) #False)#
q = sqa.index('Aq', [tag_active], True) #False)#
r = sqa.index('Ar', [tag_active], True) #False)#
s = sqa.index('As', [tag_active], True) #False)#
a = sqa.index('Va', [tag_virtual], True) #False)#
b = sqa.index('Vb', [tag_virtual], True) #False)#
c = sqa.index('Vc', [tag_virtual], True) #False)#
d = sqa.index('Vd', [tag_virtual], True) #False)#
x1 = sqa.index('Au', [tag_active], True)
x2 = sqa.index('Av', [tag_active], True)
i1 = sqa.index('Cm', [tag_core], True)
i2 = sqa.index('Cn', [tag_core], True)
a1 = sqa.index('Vg', [tag_virtual], True)
a2 = sqa.index('Vh', [tag_virtual], True)
import secondQuantizationAlgebra as sqa
sqa.options.verbose = False
# definitions
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
k = sqa.index('Ak', [tag_active], True)
l = sqa.index('Al', [tag_active], True)
m = sqa.index('Am', [tag_active], True)
c = sqa.index('Vc', [tag_virtual], True)
hsym = sqa.symmetry((1, 0), 1)
Dsym_a = sqa.symmetry((2, 1, 0, 3), 1)
Dsym_b = sqa.symmetry((0, 3, 2, 1), 1)
Dsym_c = sqa.symmetry((1, 0, 3, 2), 1)
Tsym = sqa.symmetry((0, 1, 2, 3), 1)
E_cmlk = [sqa.sfExOp([c, m, l, k])]
T_klmc = [sqa.tensor('T2', [k, l, m, c], [Tsym])]
print ""
print "Evaluation of the IC-MRCI Hamiltonian elements"
print "based on the spin-free generator"
print ""
print "!!!!! The operator space is L: <Psi|", E_cmlk[0], "|Psi>: R !!!!!"
print "@@@ SIGMA_0 <-- sum_{klcd} H(0; Vd, Vc, Al, Ak) T(Ak, Al, Vc, Vd)"
print ""
import secondQuantizationAlgebra as sqa
import writeCode
import geraldCode
sqa.options.verbose = False
# definitions
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
a = sqa.index('Va', [tag_virtual], True)
b = sqa.index('Vb', [tag_virtual], True)
c = sqa.index('Vc', [tag_virtual], True)
d = sqa.index('Vd', [tag_virtual], True)
i = sqa.index('Ci', [tag_core], True)
j = sqa.index('Cj', [tag_core], True)
k = sqa.index('Ck', [tag_core], True)
l = sqa.index('Cl', [tag_core], True)
p = sqa.index('Ap', [tag_active], True)
q = sqa.index('Aq', [tag_active], True)
r = sqa.index('Ar', [tag_active], True)
s = sqa.index('As', [tag_active], True)
x1 = sqa.index('Au', [tag_active], True)
x2 = sqa.index('Av', [tag_active], True)
x3 = sqa.index('Aw', [tag_active], True)
x4 = sqa.index('Ax', [tag_active], True)
i1 = sqa.index('Cm', [tag_core], True)
i2 = sqa.index('Cn', [tag_core], True)
import secondQuantizationAlgebra as sqa
sqa.options.verbose = False
# definitions
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
k = sqa.index('Ak', [tag_active], True)
l = sqa.index('Al', [tag_active], True)
m = sqa.index('Am', [tag_active], True)
c = sqa.index('Vc', [tag_virtual], True)
hsym = sqa.symmetry((1,0), 1)
Dsym_a = sqa.symmetry((2,1, 0,3), 1)
Dsym_b = sqa.symmetry((0,3, 2,1), 1)
Dsym_c = sqa.symmetry((1,0, 3,2), 1)
Tsym = sqa.symmetry((0,1, 2,3), 1)
E_cmlk = [sqa.sfExOp([c, m, l, k])]
T_klmc = [sqa.tensor('T2', [k, l, m, c], [Tsym])]
print ""
print "Evaluation of the IC-MRCI Hamiltonian elements"
print "based on the spin-free generator"
print ""
print "!!!!! The operator space is L: <Psi|", E_cmlk[0], "|Psi>: R !!!!!"
print "@@@ SIGMA_0 <-- sum_{klcd} H(0; Vd, Vc, Al, Ak) T(Ak, Al, Vc, Vd)"
print ""
Domains= [tensors[index][3] for index in selection]
Usage= [tensors[index][4] for index in selection]
CommentKey = {}
for tc in list(zip(AllTensors, CommentTensors)):
CommentKey[tc[0]] = tc[1]
# Write out the tensors
print 'namespace NEVPT_'+Class+' {\n'
geraldCode.writeTensors(AllTensors, CommentKey, Domains, Usage)
# Define needed indexes as being core,active,virtual
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
i = sqa.index('Ci', [tag_core], withC)
j = sqa.index('Cj', [tag_core], withC)
q = sqa.index('Aq', [tag_active], withC)
r = sqa.index('Ar', [tag_active], withC)
a = sqa.index('Va', [tag_virtual], withC)
b = sqa.index('Vb', [tag_virtual], withC)
c = sqa.index('Vc', [tag_virtual], withC)
d = sqa.index('Vd', [tag_virtual], withC)
x1 = sqa.index('Au', [tag_active], True)
x2 = sqa.index('Av', [tag_active], True)
i1 = sqa.index('Cm', [tag_core], True)
i2 = sqa.index('Cn', [tag_core], True)
a1 = sqa.index('Vg', [tag_virtual], True)
a2 = sqa.index('Vh', [tag_virtual], True)
Domains = [tensors[index][3] for index in selection]
Usage = [tensors[index][4] for index in selection]
CommentKey = {}
for tc in list(zip(AllTensors, CommentTensors)):
CommentKey[tc[0]] = tc[1]
# Write out the tensors
print 'namespace NEVPT_' + Class + ' {\n'
geraldCode.writeTensors(AllTensors, CommentKey, Domains, Usage)
# Define needed indexes as being core,active,virtual
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
p = sqa.index('Ap', [tag_active], withC)
q = sqa.index('Aq', [tag_active], withC)
r = sqa.index('Ar', [tag_active], withC)
u = sqa.index('Au', [tag_active], withC)
v = sqa.index('Av', [tag_active], withC)
w = sqa.index('Aw', [tag_active], withC)
a = sqa.index('Va', [tag_virtual], withC)
b = sqa.index('Vb', [tag_virtual], withC)
x1 = sqa.index('Au', [tag_active], True)
x2 = sqa.index('Av', [tag_active], True)
i1 = sqa.index('Cm', [tag_core], True)
i2 = sqa.index('Cn', [tag_core], True)
a1 = sqa.index('Vg', [tag_virtual], True)
a2 = sqa.index('Vh', [tag_virtual], True)
# E. Neuscamman, T. Yanai, and G. K.-L. Chan.
# J. Chem. Phys. 130, 124102 (2009)
import secondQuantizationAlgebra as sqa
# Define short names for type groups
ta = sqa.options.alpha_type
tb = sqa.options.beta_type
tc = sqa.options.core_type
tt = sqa.options.active_type
tv = sqa.options.virtual_type
# Define core indices
ac = [sqa.index('c%i' %i, [ta,tc], False) for i in range(10)]
bc = [sqa.index('c%i' %i, [tb,tc], False) for i in range(10)]
# Define active indices
at = [sqa.index('a%i' %i, [ta,tt], True) for i in range(10)]
bt = [sqa.index('a%i' %i, [tb,tt], True) for i in range(10)]
terms = []
terms.append(sqa.term(1.0, [], [sqa.creOp(ac[0]), sqa.desOp(ac[0])]))
terms.append(sqa.term(1.0, [], [sqa.creOp(ac[0]), sqa.creOp(ac[1]), sqa.desOp(ac[1])]))
terms.append(sqa.term(1.0, [], [sqa.creOp(at[0]), sqa.creOp(ac[0]), sqa.tensor('r0', [at[0], at[1]], []), sqa.creOp(ac[1]), \
sqa.desOp(ac[0]), sqa.desOp(at[1])]))
terms.append(sqa.term(1.0, [], [sqa.creOp(at[0]), sqa.creOp(ac[0]), sqa.creOp(ac[1]), \
sqa.desOp(ac[0]), sqa.desOp(at[1]), sqa.desOp(ac[1])]))
terms.append(sqa.term(1.0, [], [sqa.creOp(ac[0]), sqa.creOp(ac[1]), sqa.creOp(ac[0]), \
sqa.desOp(ac[0]), sqa.desOp(at[1]), sqa.desOp(ac[1])]))
args = parser.parse_args()
cumulantE4 = args.cumulantE4
commentE3 = args.commentE3
if cumulantE4 and commentE3:
print "Cannot have both 'cumulantE4' and 'commentE3'!"
exit()
sqa.options.verbose = False
# Define needed indexes as being core,active,virtual
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
tag_auxiliary = sqa.options.auxiliary_type
i = sqa.index('Ci', [tag_core], True)
j = sqa.index('Cj', [tag_core], True)
k = sqa.index('Ck', [tag_core], True)
l = sqa.index('Cl', [tag_core], True)
p = sqa.index('Ap', [tag_active], True)
q = sqa.index('Aq', [tag_active], True)
r = sqa.index('Ar', [tag_active], True)
s = sqa.index('As', [tag_active], True)
x1 = sqa.index('Au', [tag_active], True)
x2 = sqa.index('Av', [tag_active], True)
x3 = sqa.index('Aw', [tag_active], True)
x4 = sqa.index('Ax', [tag_active], True)
i1 = sqa.index('Cm', [tag_core], True)
i2 = sqa.index('Cn', [tag_core], True)
i3 = sqa.index('Co', [tag_core], True)
def outputs(liste, filename):
f = open(filename, 'w')
for t in liste:
f.write('%s \n' % t)
f.close()
print 'wrote: ', filename
sqa.options.verbose = False
# Define needed indexes as being core,active,virtual
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
ia1 = sqa.index('Ca1', [tag_core, ['alpha']], True)
ia2 = sqa.index('Ca2', [tag_core, ['alpha']], True)
ib1 = sqa.index('Cb1', [tag_core, ['beta']], True)
ib2 = sqa.index('Cb2', [tag_core, ['beta']], True)
#symmetry
sym = sqa.symmetry((1, 0), 1)
# tensor (name,indexes,symmetry)
tensor = sqa.tensor('t1', [ia1, ia2, ib1, ib2], [])
# delta (indexes)
delta = sqa.kroneckerDelta([ia1, ia2])
# sfExOp (indexes)
sf = sqa.sfExOp([ia1, ia2])
# creOp/desOp (index)
cre1 = sqa.creOp(ia1)
import secondQuantizationAlgebra as sqa
import writeCode
sqa.options.verbose = False
# definitions
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
a = sqa.index('Va', [tag_virtual], False)
b = sqa.index('Vb', [tag_virtual], False)
c = sqa.index('Vc', [tag_virtual], False)
d = sqa.index('Vd', [tag_virtual], False)
i = sqa.index('Ci', [tag_core], False)
j = sqa.index('Cj', [tag_core], False)
k = sqa.index('Ck', [tag_core], False)
l = sqa.index('Cl', [tag_core], False)
q = sqa.index('Ap', [tag_active], False)
r = sqa.index('Ar', [tag_active], False)
u = sqa.index('Au', [tag_active], True)
v = sqa.index('Av', [tag_active], True)
w = sqa.index('Aw', [tag_active], True)
x = sqa.index('Ax', [tag_active], True)
m = sqa.index('Cm', [tag_core], True)
n = sqa.index('Cn', [tag_core], True)
o = sqa.index('Co', [tag_core], True)
p = sqa.index('Cp', [tag_core], True)
g = sqa.index('Vg', [tag_virtual], True)
h = sqa.index('Vh', [tag_virtual], True)
import secondQuantizationAlgebra as sqa
sqa.options.verbose = False
# definitions
tg_c = sqa.options.core_type
tg_a = sqa.options.active_type
tg_v = sqa.options.virtual_type
tg_t = tg_c + tg_a + tg_v
i = [sqa.index('i%i' %j, [tg_c], True) for j in range(8)]
r = [sqa.index('r%i' %j, [tg_a], True) for j in range(8)]
a = [sqa.index('a%i' %j, [tg_v], True) for j in range(8)]
m = [sqa.index('m%i' %j, [tg_t], True) for j in range(8)]
t_sym = [ sqa.symmetry((1,0,3,2),1) ]
W_sym = [ sqa.symmetry((1,0,3,2),1), sqa.symmetry((0,3,2,1),1) ]
t_ts_ket_1 = [ sqa.tensor('t2', [a[0], a[3], i[0], i[1]], t_sym) ]
t_ops_ket_1= [ sqa.sfExOp([i[0], i[1], a[0], a[3]]) ]
W_ts_ket_1 = [ sqa.tensor('W', [a[1], a[2], a[3], i[2]], W_sym) ]
W_ops_ket_1= [ sqa.sfExOp([a[3], i[2], a[1], a[2]]) ]
t_ts_ket_2 = [ sqa.tensor('t2', [a[0], a[1], i[0], i[3]], t_sym) ]
t_ops_ket_2= [ sqa.sfExOp([i[0], i[3], a[0], a[1]]) ]
W_ts_ket_2 = [ sqa.tensor('W', [i[3], a[2], i[1], i[2]], W_sym) ]
W_ops_ket_2= [ sqa.sfExOp([i[1], i[2], i[3], a[2]]) ]
t_ts_bra_1 = [ sqa.tensor('t2', [i[4], i[5], a[4], a[7]], t_sym) ]
t_ops_bra_1= [ sqa.sfExOp([a[4], a[7], i[4], i[5]]) ]
W_ts_bra_1 = [ sqa.tensor('W', [a[7], i[6], a[5], a[6]], W_sym) ]
W_ops_bra_1= [ sqa.sfExOp([a[5], a[6], a[7], i[6]]) ]
import secondQuantizationAlgebra as sqa
sqa.options.verbose = False
# definitions
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
i = sqa.index('Ai', [tag_active], False)
j = sqa.index('Aj', [tag_active], False)
a = sqa.index('Va', [tag_virtual], False)
b = sqa.index('Vb', [tag_virtual], False)
k = sqa.index('Ak', [tag_active], True)
l = sqa.index('Al', [tag_active], True)
c = sqa.index('Vc', [tag_virtual], True)
d = sqa.index('Vd', [tag_virtual], True)
hsym = sqa.symmetry((1,0), 1)
Dsym_a = sqa.symmetry((2,1, 0,3), 1)
Dsym_b = sqa.symmetry((0,3, 2,1), 1)
Dsym_c = sqa.symmetry((1,0, 3,2), 1)
Tsym = sqa.symmetry((0,1, 2,3), 1)
E_ijab = [sqa.sfExOp([i, j, a, b])]
E_dclk = [sqa.sfExOp([d, c, l, k])]
T_dclk = [sqa.tensor('T2', [k, l, c, d], [Tsym])]
print ""
['E2', 'E2', 'aaaa', 'D'],
['E3', 'E3', 'aaaaaa', 'D'],
['E4', 'E4', 'aaaaaaaa', 'D'],
['deltac', 'delta', 'cc', 'D'],
['deltaa', 'delta', 'aa', 'D'],
['deltav', 'delta', 'ee', 'D'],
]
# TENSORS -----------------------------------------------------------------------------------------
# Define needed indexes as being core,active,virtual
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
# For Onu and Omu
i1 = sqa.index('Ci1', [tag_core], True)
i2 = sqa.index('Ci2', [tag_core], True)
i3 = sqa.index('Ci3', [tag_core], True)
i4 = sqa.index('Ci4', [tag_core], True)
i5 = sqa.index('Ci5', [tag_core], True)
i6 = sqa.index('Ci6', [tag_core], True)
i7 = sqa.index('Ci7', [tag_core], True)
j1 = sqa.index('Cj1', [tag_core], True)
j2 = sqa.index('Cj2', [tag_core], True)
j3 = sqa.index('Cj3', [tag_core], True)
j4 = sqa.index('Cj4', [tag_core], True)
j5 = sqa.index('Cj5', [tag_core], True)
j6 = sqa.index('Cj6', [tag_core], True)
j7 = sqa.index('Cj7', [tag_core], True)
k1 = sqa.index('Ck1', [tag_core], True)
k2 = sqa.index('Ck2', [tag_core], True)
args = parser.parse_args()
cumulantE4 = args.cumulantE4
commentE3 = args.commentE3
if cumulantE4 and commentE3:
print "Cannot have both 'cumulantE4' and 'commentE3'!"
exit()
sqa.options.verbose = False
# Define needed indexes as being core,active,virtual
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
tag_auxiliary = sqa.options.auxiliary_type
i = sqa.index('Ci', [tag_core], True)
j = sqa.index('Cj', [tag_core], True)
q = sqa.index('Aq', [tag_active], True)
r = sqa.index('Ar', [tag_active], True)
a = sqa.index('Va', [tag_virtual], True)
b = sqa.index('Vb', [tag_virtual], True)
c = sqa.index('Vc', [tag_virtual], True)
d = sqa.index('Vd', [tag_virtual], True)
x1 = sqa.index('Au', [tag_active], True)
x2 = sqa.index('Av', [tag_active], True)
x3 = sqa.index('Aw', [tag_active], True)
x4 = sqa.index('Ax', [tag_active], True)
i1 = sqa.index('Cm', [tag_core], True)
i2 = sqa.index('Cn', [tag_core], True)
i3 = sqa.index('Co', [tag_core], True)
import secondQuantizationAlgebra as sqa
sqa.options.verbose = False
# definitions
tg_core = sqa.options.core_type
tg_active = sqa.options.active_type
tg_virtual = sqa.options.virtual_type
a1 = sqa.index('a1', [tg_active], False)
b1 = sqa.index('b1', [tg_active], False)
a2 = sqa.index('a2', [tg_active], False)
b2 = sqa.index('b2', [tg_active], False)
a3 = sqa.index('a3', [tg_active], False)
b3 = sqa.index('b3', [tg_active], False)
a4 = sqa.index('a4', [tg_active], False)
b4 = sqa.index('b4', [tg_active], False)
a = sqa.index('a', [tg_active], True)
result = []
term = sqa.term(1.0, [], [sqa.sfExOp([a1,b1])] + [sqa.sfExOp([a2,b2])] + [sqa.sfExOp([a3,b3])])
result += sqa.normalOrder(term)
for t in result:
t.contractDeltaFuncs()
sqa.combineTerms(result)
print "results"
for t in result:
print t
help='cumulantE4')
args = parser.parse_args()
cumulantE4 = args.cumulantE4
commentE3 = args.commentE3
if cumulantE4 and commentE3:
print "Cannot have both 'cumulantE4' and 'commentE3'!"
exit()
sqa.options.verbose = False
# Define needed indexes as being core,active,virtual
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
i = sqa.index('Ci', [tag_core], True)
j = sqa.index('Cj', [tag_core], True)
p = sqa.index('Ap', [tag_active], True)
q = sqa.index('Aq', [tag_active], True)
r = sqa.index('Ar', [tag_active], True)
u = sqa.index('Au', [tag_active], True)
v = sqa.index('Av', [tag_active], True)
w = sqa.index('Aw', [tag_active], True)
x1 = sqa.index('Au', [tag_active], True)
x2 = sqa.index('Av', [tag_active], True)
x3 = sqa.index('Aw', [tag_active], True)
x4 = sqa.index('Ax', [tag_active], True)
i1 = sqa.index('Cm', [tag_core], True)
i2 = sqa.index('Cn', [tag_core], True)
i3 = sqa.index('Co', [tag_core], True)
# Define Amplitude symmetries
a1sym = []
a2sym_aaaa = [sqa.symmetry((1, 0, 2, 3), -1), sqa.symmetry((0, 1, 3, 2), -1)]
a2sym_abab = []
a2sym_sf = [sqa.symmetry((1, 0, 3, 2), 1)]
# Define integral symmetries
h1sym = d1sym
h2sym_aaaa = d2sym_aaaa
h2sym_abab = d2sym_abab
h2sym_sf = [sqa.symmetry((2, 3, 0, 1), 1), sqa.symmetry((1, 0, 3, 2), 1)]
# Define dummy indices
dummyInd = []
for i in range(20):
dummyInd.append(sqa.index('i%i' % i, [], True))
# Define non-dummy indices
fixedInd = []
for i in range(20):
fixedInd.append(sqa.index('j%i' % i, [], False))
# Test 1: Normal ordering of a(j1) a(j2) a+(j3) a+(j4)
print ""
print "Starting test 1"
print ""
startTime = time.time()
test1_tensors = []
test1_tensors.append(sqa.desOp(fixedInd[1]))
test1_tensors.append(sqa.desOp(fixedInd[2]))
test1_tensors.append(sqa.creOp(fixedInd[3]))
Domains= [tensors[index][3] for index in selection]
Usage= [tensors[index][4] for index in selection]
CommentKey = {}
for tc in list(zip(AllTensors, CommentTensors)):
CommentKey[tc[0]] = tc[1]
# Write out the tensors
print 'namespace NEVPT_'+Class+' {\n'
geraldCode.writeTensors(AllTensors, CommentKey, Domains, Usage)
# Define needed indexes as being core,active,virtual
tag_core = sqa.options.core_type
tag_active = sqa.options.active_type
tag_virtual = sqa.options.virtual_type
i = sqa.index('Ci', [tag_core], withC)
j = sqa.index('Cj', [tag_core], withC)
k = sqa.index('Ck', [tag_core], withC)
l = sqa.index('Cl', [tag_core], withC)
p = sqa.index('Ap', [tag_active], withC)
q = sqa.index('Aq', [tag_active], withC)
a = sqa.index('Va', [tag_virtual], withC)
b = sqa.index('Vb', [tag_virtual], withC)
x1 = sqa.index('Au', [tag_active], True)
x2 = sqa.index('Av', [tag_active], True)
i1 = sqa.index('Cm', [tag_core], True)
i2 = sqa.index('Cn', [tag_core], True)
a1 = sqa.index('Vg', [tag_virtual], True)
a2 = sqa.index('Vh', [tag_virtual], True)
import secondQuantizationAlgebra as sqa
tg_a = sqa.options.alpha_type
tg_b = sqa.options.beta_type
tg_c = sqa.options.core_type
tg_v = sqa.options.virtual_type
tg_h = sqa.options.core_type + sqa.options.virtual_type
p0 = sqa.index('p0', [tg_h], True)
p1 = sqa.index('p1', [tg_h], True)
p2 = sqa.index('p2', [tg_h], True)
p3 = sqa.index('p3', [tg_h], True)
q0 = sqa.index('q0', [tg_v], True)
q1 = sqa.index('q1', [tg_c], True)
sym_h2abab = sqa.symmetry((2,3,0,1),1)
h2abab = sqa.tensor('h2abab', [p0, p1, p2, p3], [sym_h2abab])
p0_c = sqa.creOp(p0)
p1_c = sqa.creOp(p1)
p2_d = sqa.desOp(p2)
p3_d = sqa.desOp(p3)
t1aa = sqa.tensor('t1aa', [q0, q1], [])
q0_c = sqa.creOp(q0)
q1_d = sqa.desOp(q1)
term = sqa.term(1.0, [], [t1aa, q0_c, q1_d, h2abab, p0_c, p1_c, p3_d, p2_d])
print term
print ''
result = sqa.normalOrder(term)
for t in result:
print t
print ''
for t in result:
t.contractDeltaFuncs()
