Python get_nuclei_nucl_coord примеры использования

Пример #1

Файл: qp_convert_qmcpack_to_ezfio.py Проект: scemama/quantum_package

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()

l_coord_str = [list_to_string(i) for i in zip(*l_coord)]

print "nucl_num", len(l_label)

#  _
# /   _   _  ._ _|
# \_ (_) (_) | (_|
#
print "Atomic coord in Bohr"

for i, t in enumerate(zip(l_label, l_charge, l_coord_str)):
    t_1 = d_z[t[0]] if do_pseudo else t[1]

    t_new = [t[0], t_1, t[2]]

Пример #2

Файл: qp_convert_qmcpack_to_ezfio.py Проект: lorenzotenti/quantum_package

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()

l_coord_str = [list_to_string(i) for i in zip(*l_coord)]

print "nucl_num", len(l_label)

#  _               
# /   _   _  ._ _| 
# \_ (_) (_) | (_| 
#
print "Atomic coord in Bohr"

for i, t in enumerate(zip(l_label, l_charge, l_coord_str)):
    t_1 = d_z[t[0]] if do_pseudo else t[1]
    
    t_new = [t[0],t_1,t[2]]