def vector_to_amplitudes(vector, nmo, nocc):
nocca, noccb = nocc
nmoa, nmob = nmo
nvira, nvirb = nmoa-nocca, nmob-noccb
nocc = nocca + noccb
nvir = nvira + nvirb
nov = nocc * nvir
size = nov + nocc*(nocc-1)//2*nvir*(nvir-1)//2
if vector.size == size:
#return ccsd.vector_to_amplitudes_s4(vector, nmo, nocc)
raise RuntimeError('Input vector is GCCSD vecotr')
else:
sizea = nocca * nvira + nocca*(nocca-1)//2*nvira*(nvira-1)//2
sizeb = noccb * nvirb + noccb*(noccb-1)//2*nvirb*(nvirb-1)//2
sections = np.cumsum([sizea, sizeb])
veca, vecb, t2ab = np.split(vector, sections)
t1a, t2aa = ccsd.vector_to_amplitudes_s4(veca, nmoa, nocca)
t1b, t2bb = ccsd.vector_to_amplitudes_s4(vecb, nmob, noccb)
t2ab = t2ab.copy().reshape(nocca,noccb,nvira,nvirb)
return (t1a,t1b), (t2aa,t2ab,t2bb)
def vector_to_amplitudes(vector, nmo, nocc):
nocca, noccb = nocc
nmoa, nmob = nmo
nvira, nvirb = nmoa-nocca, nmob-noccb
nocc = nocca + noccb
nvir = nvira + nvirb
nov = nocc * nvir
size = nov + nocc*(nocc-1)//2*nvir*(nvir-1)//2
if vector.size == size:
#return ccsd.vector_to_amplitudes_s4(vector, nmo, nocc)
raise RuntimeError('Input vector is GCCSD vecotr')
else:
sizea = nocca * nvira + nocca*(nocca-1)//2*nvira*(nvira-1)//2
sizeb = noccb * nvirb + noccb*(noccb-1)//2*nvirb*(nvirb-1)//2
sections = np.cumsum([sizea, sizeb])
veca, vecb, t2ab = np.split(vector, sections)
t1a, t2aa = ccsd.vector_to_amplitudes_s4(veca, nmoa, nocca)
t1b, t2bb = ccsd.vector_to_amplitudes_s4(vecb, nmob, noccb)
t2ab = t2ab.copy().reshape(nocca,noccb,nvira,nvirb)
return (t1a,t1b), (t2aa,t2ab,t2bb)
def vector_to_amplitudes(vector, nmo, nocc):
nocca, noccb = nocc
nmoa, nmob = nmo
nvira, nvirb = nmoa - nocca, nmob - noccb
nocc = nocca + noccb
nvir = nvira + nvirb
nov = nocc * nvir
size = nov + nocc * (nocc - 1) // 2 * nvir * (nvir - 1) // 2
if vector.size == size:
#return ccsd.vector_to_amplitudes_s4(vector, nmo, nocc)
raise RuntimeError('Input vector is GCCSD vecotr')
else:
size = vector.size
sizea = nocca * nvira + nocca * (nocca - 1) // 2 * nvira * (nvira -
1) // 2
sizeb = noccb * nvirb + noccb * (noccb - 1) // 2 * nvirb * (nvirb -
1) // 2
sizeab = nocca * noccb * nvira * nvirb
t1a, t2aa = ccsd.vector_to_amplitudes_s4(vector[:sizea], nmoa, nocca)
t1b, t2bb = ccsd.vector_to_amplitudes_s4(vector[sizea:sizea + sizeb],
nmob, noccb)
t2ab = vector[size - sizeab:].copy().reshape(nocca, noccb, nvira,
nvirb)
return (t1a, t1b), (t2aa, t2ab, t2bb)