def from_ucisdvec(civec, nocc, orbspin):
'''Convert the (spin-separated) CISD coefficient vector to GCISD
coefficient vector'''
nmoa = numpy.count_nonzero(orbspin == 0)
nmob = numpy.count_nonzero(orbspin == 1)
if isinstance(nocc, int):
nocca = numpy.count_nonzero(orbspin[:nocc] == 0)
noccb = numpy.count_nonzero(orbspin[:nocc] == 1)
else:
nocca, noccb = nocc
nvira, nvirb = nmoa-nocca, nmob-noccb
if civec.size == nocca*nvira + (nocca*nvira)**2 + 1: # RCISD
c0, c1, c2 = cisd.cisdvec_to_amplitudes(civec, nmoa, nocca)
else: # UCISD
c0, c1, c2 = ucisd.cisdvec_to_amplitudes(civec, (nmoa,nmob), (nocca,noccb))
c1 = spatial2spin(c1, orbspin)
c2 = spatial2spin(c2, orbspin)
return amplitudes_to_cisdvec(c0, c1, c2)
def from_ucisdvec(civec, nocc, orbspin):
'''Convert the (spin-separated) CISD coefficient vector to GCISD
coefficient vector'''
nmoa = numpy.count_nonzero(orbspin == 0)
nmob = numpy.count_nonzero(orbspin == 1)
if isinstance(nocc, int):
nocca = numpy.count_nonzero(orbspin[:nocc] == 0)
noccb = numpy.count_nonzero(orbspin[:nocc] == 1)
else:
nocca, noccb = nocc
nvira, nvirb = nmoa-nocca, nmob-noccb
if civec.size == nocca*nvira + (nocca*nvira)**2 + 1: # RCISD
c0, c1, c2 = cisd.cisdvec_to_amplitudes(civec, nmoa, nocca)
else: # UCISD
c0, c1, c2 = ucisd.cisdvec_to_amplitudes(civec, (nmoa,nmob), (nocca,noccb))
c1 = spatial2spin(c1, orbspin)
c2 = spatial2spin(c2, orbspin)
return amplitudes_to_cisdvec(c0, c1, c2)