diff --git a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py index 1c541a21..dad1b9d0 100755 --- a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py +++ b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py @@ -3,7 +3,7 @@ convert output of gamess/GAU$$IAN to ezfio Usage: - qp_convert_output_to_ezfio.py [--ezfio=] + qp_convert_output_to_ezfio.py [--ezfio=] Option: file.out is the file to check (like gamess.out) @@ -271,7 +271,7 @@ def write_ezfio(res, filename): # # INPUT - # {% for lanel,zcore, l_block in l_atom $} + # {% for label,zcore, l_block in l_atom $} # #local l_block l=0} # {label} GEN {zcore} {len(l_block)-1 #lmax_block} # {% for l_param in l_block%} @@ -279,6 +279,7 @@ def write_ezfio(res, filename): # {% for coef,n,zeta for l_param} # {coef,n, zeta} + # OUTPUT # Local are 1 array padded by max(n_max_block) when l == 0 (output:k_loc_max) @@ -308,8 +309,16 @@ def write_ezfio(res, filename): array_l_max_block.append(l_max_block) array_z_remove.append(z_remove) - matrix.append([[coef_n_zeta.split()[1:] for coef_n_zeta in l.split('\n')] for l in array_party[1:]]) - + x = [[coef_n_zeta.split() for coef_n_zeta in l.split('\n')] \ + for l in array_party[1:] ] + x = [] + for l in array_party[1:]: + y = [] + for coef_n_zeta in l.split('\n'): + z = coef_n_zeta.split() + if z : y.append(z) + x.append(y) + matrix.append(x) return (matrix, array_l_max_block, array_z_remove) def get_local_stuff(matrix): @@ -318,7 +327,6 @@ def write_ezfio(res, filename): k_loc_max = max(len(i) for i in matrix_local_unpad) matrix_local = [ pad(ll, k_loc_max, [0., 2, 0.]) for ll in matrix_local_unpad] - m_coef = [[float(i[0]) for i in atom] for atom in matrix_local] m_n = [[int(i[1]) - 2 for i in atom] for atom in matrix_local] m_zeta = [[float(i[2]) for i in atom] for atom in matrix_local] @@ -342,8 +350,21 @@ def write_ezfio(res, filename): return (l_max_block, k_max, m_coef_noloc, m_n_noloc, m_zeta_noloc) try: - pseudo_str = res_file.get_pseudo() + pseudo_str = [] + label = ezfio.get_nuclei_nucl_label() + for ecp in res.pseudo: + pseudo_str += [ "%(label)s GEN %(zcore)d %(lmax)d" % { "label": label[ ecp["atom"]-1 ], + "zcore": ecp["zcore"], "lmax": ecp["lmax"] } ] + lmax = ecp["lmax"] + for l in [lmax] + list(range(0,lmax)): + pseudo_str += [ "%d"%len(ecp[str(l)]) ] + for t in ecp[str(l)]: + pseudo_str += [ "%f %d %f"%t ] + pseudo_str += [""] + pseudo_str = "\n".join(pseudo_str) + matrix, array_l_max_block, array_z_remove = parse_str(pseudo_str) + array_z_remove = map(float,array_z_remove) except: ezfio.set_pseudo_do_pseudo(False) else: @@ -353,16 +374,18 @@ def write_ezfio(res, filename): # Z _ e f f , a l p h a / b e t a _ e l e c # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # - ezfio.pseudo_charge_remove = array_z_remove - ezfio.nuclei_nucl_charge = [ - i - j for i, j in zip(ezfio.nuclei_nucl_charge, array_z_remove) - ] + ezfio.set_pseudo_nucl_charge_remove(array_z_remove) + charge = ezfio.get_nuclei_nucl_charge() + charge = [ i - j for i, j in zip(charge, array_z_remove) ] + ezfio.set_nuclei_nucl_charge (charge) import math - num_elec = sum(ezfio.nuclei_nucl_charge) + num_elec_diff = sum(array_z_remove)/2 + nalpha = ezfio.get_electrons_elec_alpha_num() - num_elec_diff + nbeta = ezfio.get_electrons_elec_beta_num() - num_elec_diff - ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.)) - ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.)) + ezfio.set_electrons_elec_alpha_num(nalpha) + ezfio.set_electrons_elec_beta_num( nbeta ) # Change all the array 'cause EZFIO # v_kl (v, l) => v_kl(l,v) @@ -421,3 +444,4 @@ if __name__ == '__main__': print file_, 'recognized as', str(res_file).split('.')[-1].split()[0] write_ezfio(res_file, ezfio_file) + os.system("qp_run save_ortho_mos "+ezfio_file)