From 1568f6cd201394a47ca0587bdd201441f266c7e1 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 13 May 2020 00:09:00 +0200 Subject: [PATCH] Python3 --- stable/champ/qp_convert.py | 146 ++++++++++++++++++------------------- 1 file changed, 73 insertions(+), 73 deletions(-) diff --git a/stable/champ/qp_convert.py b/stable/champ/qp_convert.py index 0bae35c..6e218a2 100755 --- a/stable/champ/qp_convert.py +++ b/stable/champ/qp_convert.py @@ -2,11 +2,11 @@ # # Modified from the QMCPACK interface developed by @tapplencourt and @abenali -print "#QP -> CHAMP" +print("#QP -> CHAMP") -# ___ -# | ._ o _|_ -# _|_ | | | |_ +# ___ +# | ._ o _|_ +# _|_ | | | |_ # from ezfio import ezfio @@ -19,7 +19,7 @@ ezfio.set_file(ezfio_path) do_pseudo = ezfio.get_pseudo_do_pseudo() if do_pseudo: - print "do_pseudo True" + print("do_pseudo True") from qp_path import QP_ROOT l_ele_path = os.path.join(QP_ROOT,"data","list_element.txt") @@ -28,9 +28,9 @@ if do_pseudo: l_element_raw = data_raw.split("\n") l_element = [element_raw.split() for element_raw in l_element_raw] - d_z = dict((abr, z) for (z, abr, ele, _) in filter(lambda x: x != [], l_element) ) + d_z = dict((abr, z) for (z, abr, ele, _) in [x for x in l_element if x != []] ) else: - print "do_pseudo False" + print("do_pseudo False") try: n_det = ezfio.get_determinants_n_det() @@ -38,13 +38,13 @@ except IOError: n_det = 1 if n_det == 1: - print "multi_det False" + print("multi_det False") else: - print "multi_det True" + print("multi_det True") -# -# |\/| o _ _ -# | | | _> (_ +# +# |\/| o _ _ +# | | | _> (_ # def list_to_string(l): @@ -52,17 +52,17 @@ def list_to_string(l): ao_num = ezfio.get_ao_basis_ao_num() -print "ao_num", ao_num +print("ao_num", ao_num) mo_num = ezfio.get_mo_basis_mo_num() -print "mo_num", mo_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 +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() @@ -70,19 +70,19 @@ 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("nucl_num", len(l_label)) -# _ -# / _ _ ._ _| -# \_ (_) (_) | (_| +# _ +# / _ _ ._ _| +# \_ (_) (_) | (_| # -print "Atomic coord in Bohr" +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]] - print list_to_string(t_new) + print(list_to_string(t_new)) # # Call externet process to get the sysmetry @@ -95,9 +95,9 @@ out, err = process.communicate() basis_raw, sym_raw, _ = out.split("\n\n\n") -# _ __ -# |_) _. _ o _ (_ _ _|_ -# |_) (_| _> | _> __) (/_ |_ +# _ __ +# |_) _. _ o _ (_ _ _|_ +# |_) (_| _> | _> __) (/_ |_ # basis_without_header = "\n".join(basis_raw.split("\n")[11:]) @@ -118,13 +118,13 @@ for i, (a,b) in enumerate(zip(l_label,l_basis_raw)): else: continue -print "BEGIN_BASIS_SET\n" -print "\n\n".join(l_basis_clean) -print "END_BASIS_SET" +print("BEGIN_BASIS_SET\n") +print("\n\n".join(l_basis_clean)) +print("END_BASIS_SET") -# _ -# |\/| / \ _ -# | | \_/ _> +# _ +# |\/| / \ _ +# | | \_/ _> # @@ -138,7 +138,7 @@ d_gms_order ={ 0:["s"], 4:[ "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy"] } def compare_gamess_style(item1, item2): - n1,n2 = map(len,(item1,item2)) + n1,n2 = list(map(len,(item1,item2))) assert (n1 == n2) try: l = d_gms_order[n1] @@ -186,11 +186,11 @@ def get_nb_permutation(str_): def order_l_l_sym(l_l_sym): n = 1 - iter_ = range(len(l_l_sym)) + iter_ = list(range(len(l_l_sym))) for i in iter_: if n != 1: n += -1 - continue + continue l = l_l_sym[i] n = get_nb_permutation(l[2]) @@ -237,21 +237,21 @@ def order_phase(mo_coef): def chunked(l, chunks_size): l_block = [] for i in l: - chunks = [i[x:x + chunks_size] for x in xrange(0, len(i), chunks_size)] + chunks = [i[x:x + chunks_size] for x in range(0, len(i), chunks_size)] l_block.append(chunks) return l_block def print_mo_coef(mo_coef_block, l_l_sym): - print "" - print "BEGIN_MO" - print "" + print("") + print("BEGIN_MO") + print("") len_block_curent = 0 nb_block = len(mo_coef_block[0]) for i_block in range(0, nb_block): a = [i[i_block] for i in mo_coef_block] - r_ = range(len_block_curent, len_block_curent + len(a[0])) - print " ".join([str(i + 1) for i in r_]) + r_ = list(range(len_block_curent, len_block_curent + len(a[0]))) + print(" ".join([str(i + 1) for i in r_])) len_block_curent += len(a[0]) @@ -260,27 +260,27 @@ def print_mo_coef(mo_coef_block, l_l_sym): i_a = int(l[1]) - 1 sym = l[2] - print l_label[i_a], sym, " ".join('%20.15e'%i - for i in a[i]) + print(l_label[i_a], sym, " ".join('%20.15e'%i + for i in a[i])) if i_block != nb_block - 1: - print "" + print("") else: - print "END_MO" + print("END_MO") mo_coef = ezfio.get_mo_basis_mo_coef() -mo_coef_transp = zip(*mo_coef) +mo_coef_transp = list(zip(*mo_coef)) mo_coef_block = chunked(mo_coef_transp, 4) print_mo_coef(mo_coef_block, l_l_sym_ordered) -# _ -# |_) _ _ _| _ -# | _> (/_ |_| (_| (_) +# _ +# |_) _ _ _| _ +# | _> (/_ |_| (_| (_) # if do_pseudo: - print "" - print "BEGIN_PSEUDO" + print("") + print("BEGIN_PSEUDO") klocmax = ezfio.get_pseudo_pseudo_klocmax() kmax = ezfio.get_pseudo_pseudo_kmax() lmax = ezfio.get_pseudo_pseudo_lmax() @@ -318,21 +318,21 @@ if do_pseudo: l_str.append(l_dump) str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE {2} AND LMAX {3} ARE" - print str_.format(a, i + 1, int(d_z[a])-int(l_charge[i]), int(len(l_str) - 1)) + print(str_.format(a, i + 1, int(d_z[a])-int(l_charge[i]), int(len(l_str) - 1))) for i, l in enumerate(l_str): str_ = "FOR L= {0} COEFF N ZETA" - print str_.format(int(len(l_str) - i - 1)) + print(str_.format(int(len(l_str) - i - 1))) for ii, ll in enumerate(l): - print " ", ii + 1, ll + 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" + print(str_.format(sum([int(d_z[a])-int(l_charge[i]) for i,a in enumerate(l_label)]))) + print("END_PSEUDO") -# _ -# | \ _ _|_ -# |_/ (/_ |_ +# _ +# | \ _ _|_ +# |_/ (/_ |_ # @@ -343,12 +343,12 @@ 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 "" +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 @@ -372,13 +372,13 @@ MultiDetAlpha = [] MultiDetBeta = [] for coef, (det_a, det_b) in zip(psi_coef_small, psi_det): - print coef + print(coef) MyDetA=decode(det_a) MyDetB=decode(det_b) - print MyDetA - print MyDetB - print '' + print(MyDetA) + print(MyDetB) + print('') MultiDetAlpha.append( det_a ) - MultiDetBeta.append( det_b ) -print "END_DET" + MultiDetBeta.append( det_b ) +print("END_DET")