Exemplos de get_determinants_bit_kind em Python

Exemplo n.º 1

Arquivo: qp_convert_qmcpack_to_ezfio.py Projeto: scemama/quantum_package

            for ii, ll in enumerate(l):
                print " ", ii + 1, ll

    str_ = "THE ECP RUN REMOVES {0} CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS."
    print str_.format(
        sum([int(d_z[a]) - int(l_charge[i]) for i, a in enumerate(l_label)]))
    print "END_PSEUDO"

#  _
# | \  _ _|_
# |_/ (/_ |_
#

psi_coef = ezfio.get_determinants_psi_coef()
psi_det = ezfio.get_determinants_psi_det()
bit_kind = ezfio.get_determinants_bit_kind()

nexcitedstate = ezfio.get_determinants_n_states()

print ""
print "BEGIN_DET"
print ""
print "mo_num", mo_num
print "det_num", n_det
print ""

if "QP_STATE" in os.environ:
    state = int(os.environ["QP_STATE"]) - 1
else:
    state = 0

Exemplo n.º 2

Arquivo: qp_convert_qmcpack_to_ezfio.py Projeto: LCPQ/quantum_package

            print str_.format(int(len(l_str) - i - 1))
            for ii, ll in enumerate(l):
                print " ", ii + 1, ll

    str_ = "THE ECP RUN REMOVES {0} CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS."
    print str_.format(sum([int(d_z[a])-int(l_charge[i]) for i,a in enumerate(l_label)]))
    print "END_PSEUDO"

#  _         
# | \  _ _|_ 
# |_/ (/_ |_ 
#

psi_coef = ezfio.get_determinants_psi_coef()
psi_det = ezfio.get_determinants_psi_det()
bit_kind = ezfio.get_determinants_bit_kind()


print ""
print "BEGIN_DET"
print ""
print "mo_num", mo_num
print "det_num", n_det
print ""

if "QP_STATE" in os.environ:
  state = int(os.environ["QP_STATE"])-1
else:
  state = 0
psi_coef = psi_coef[state]