Python get_ao_basis_ao_num примеры использования

Пример #1

Файл: qp_convert_qmcpack_to_ezfio.py Проект: scemama/quantum_package

if n_det == 1:
    print "multi_det False"
else:
    print "multi_det True"

#
# |\/| o  _  _
# |  | | _> (_
#


def list_to_string(l):
    return " ".join(map(str, l))


ao_num = ezfio.get_ao_basis_ao_num()
print "ao_num", ao_num

mo_num = ezfio.get_mo_basis_mo_tot_num()
print "mo_num", mo_num

alpha = ezfio.get_electrons_elec_alpha_num()
beta = ezfio.get_electrons_elec_beta_num()
print "elec_alpha_num", alpha
print "elec_beta_num", beta
print "elec_tot_num", alpha + beta
print "spin_multiplicity", (alpha - beta) + 1

l_label = ezfio.get_nuclei_nucl_label()
l_charge = ezfio.get_nuclei_nucl_charge()
l_coord = ezfio.get_nuclei_nucl_coord()

Пример #2

Файл: qp_convert_qmcpack_to_ezfio.py Проект: lorenzotenti/quantum_package

if n_det == 1:
    print "multi_det False"
else:
    print "multi_det True"

#             
# |\/| o  _  _ 
# |  | | _> (_ 
#

def list_to_string(l):
    return " ".join(map(str, l))


ao_num = ezfio.get_ao_basis_ao_num()
print "ao_num", ao_num

mo_num = ezfio.get_mo_basis_mo_tot_num()
print "mo_num", mo_num

alpha = ezfio.get_electrons_elec_alpha_num()
beta = ezfio.get_electrons_elec_beta_num()
print "elec_alpha_num", alpha
print "elec_beta_num", beta
print "elec_tot_num", alpha + beta
print "spin_multiplicity", 2 * (alpha - beta) + 1

l_label = ezfio.get_nuclei_nucl_label()
l_charge = ezfio.get_nuclei_nucl_charge()
l_coord = ezfio.get_nuclei_nucl_coord()