From f1b2c902e1b187d9a21dd4a59173d97c3e7ef641 Mon Sep 17 00:00:00 2001 From: TApplencourt Date: Fri, 15 Jan 2016 16:59:08 +0100 Subject: [PATCH 1/4] Beter anouar script --- scripts/qp_convert_qmcpack_from_ezfio.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/scripts/qp_convert_qmcpack_from_ezfio.py b/scripts/qp_convert_qmcpack_from_ezfio.py index 7443be68..9d194314 100755 --- a/scripts/qp_convert_qmcpack_from_ezfio.py +++ b/scripts/qp_convert_qmcpack_from_ezfio.py @@ -48,7 +48,7 @@ print "Atomic coord in Bohr" for i,t in enumerate(zip(l_label,l_charge,l_coord_str)): try : - l = (t[0],t[1]+zcore[i],t[1]) + l = (t[0],t[1]+zcore[i],t[2]) except NameError: l = t print " ".join(map(str,l)) @@ -193,11 +193,11 @@ 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,zcore[i],len(l_str)) + print str_.format(a,i+1,int(zcore[i]),int(len(l_str)-1)) for i, l in enumerate(l_str): str_ = "FOR L= {0} COEFF N ZETA" - print str_.format(len(l_str)-i-1) + print str_.format(int(len(l_str)-i-1)) for ii, ll in enumerate(l): print " ",ii+1, ll From 99a9ba01e12fca7b328c7c315554d8e7432dfbf9 Mon Sep 17 00:00:00 2001 From: TApplencourt Date: Wed, 27 Jan 2016 10:48:10 +0100 Subject: [PATCH 2/4] Same phase for the MOs than gamess --- .../qmcpack/qp_convert_qmcpack_from_ezfio.py | 356 +++++++++++------- 1 file changed, 225 insertions(+), 131 deletions(-) diff --git a/plugins/qmcpack/qp_convert_qmcpack_from_ezfio.py b/plugins/qmcpack/qp_convert_qmcpack_from_ezfio.py index 010e277d..dc37d6ae 100755 --- a/plugins/qmcpack/qp_convert_qmcpack_from_ezfio.py +++ b/plugins/qmcpack/qp_convert_qmcpack_from_ezfio.py @@ -2,6 +2,11 @@ print "#QP -> QMCPACK" +# ___ +# | ._ o _|_ +# _|_ | | | |_ +# + from ezfio import ezfio import sys @@ -9,76 +14,99 @@ ezfio_path = sys.argv[1] ezfio.set_file(ezfio_path) - do_pseudo = ezfio.get_pseudo_do_pseudo() if do_pseudo: - print "do_pseudo True" - zcore = ezfio.get_pseudo_nucl_charge_remove() + print "do_pseudo True" + zcore = ezfio.get_pseudo_nucl_charge_remove() else: - print "do_pseudo False" + print "do_pseudo False" try: - n_det =ezfio.get_determinants_n_det() + n_det = ezfio.get_determinants_n_det() except IOError: - n_det = 1 + 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 _ _ +# | | | _> (_ +# 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 +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 = [" ".join(map(str,i)) for i in l_coord] +l_coord_str = [" ".join(map(str, i)) for i in l_coord] -print "nucl_num",len(l_label) +print "nucl_num", len(l_label) + +# _ +# / _ _ ._ _| +# \_ (_) (_) | (_| +# print "Atomic coord in Bohr" -for i,t in enumerate(zip(l_label,l_charge,l_coord_str)): - try : - l = (t[0],t[1]+zcore[i],t[2]) - except NameError: - l = t - print " ".join(map(str,l)) - +for i, t in enumerate(zip(l_label, l_charge, l_coord_str)): + try: + l = (t[0], t[1] + zcore[i], t[2]) + except NameError: + l = t + print " ".join(map(str, l)) +# +# Call externet process to get the sysmetry +# import subprocess -process = subprocess.Popen(['qp_print_basis', ezfio_path], stdout=subprocess.PIPE) +process = subprocess.Popen( + ['qp_print_basis', ezfio_path], + stdout=subprocess.PIPE) out, err = process.communicate() -basis_raw, sym_raw, mo_raw = out.split("\n\n\n") +basis_raw, sym_raw, _ = out.split("\n\n\n") + +# _ __ +# |_) _. _ o _ (_ _ _|_ +# |_) (_| _> | _> __) (/_ |_ +# + basis_without_header = "\n".join(basis_raw.split("\n")[7:]) -for i,l in enumerate(l_label): - basis_without_header=basis_without_header.replace('Atom {0}'.format(i+1),l) +for i, l in enumerate(l_label): + basis_without_header = basis_without_header.replace('Atom {0}'.format(i + 1), l) print "BEGIN_BASIS_SET" print "" print basis_without_header print "END_BASIS_SET" + # _ # |\/| / \ _ # | | \_/ _> -# +# + +# +# Function +# def same_character(item1): - return item1==item1[0]* len(item1) + return item1 == item1[0] * len(item1) + def compare_gamess_style(item1, item2): if len(item1) < len(item2): @@ -92,123 +120,190 @@ def compare_gamess_style(item1, item2): return 1 elif same_character(item1) and not same_character(item2): return -1 - elif not same_character(item1) and same_character(item2): + elif not same_character(item1) and same_character(item2): return 1 else: - return compare_gamess_style(item1[:-1],item2[:-1]) + return compare_gamess_style(item1[:-1], item2[:-1]) + def expend_and_order_sym(str_): - #Expend - for i,c in enumerate(str_): - try: - n = int(c) - except ValueError: - pass - else: - str_ = str_[:i-1] + str_[i-1]*n + str_[i+1:] + #Expend + for i, c in enumerate(str_): + try: + n = int(c) + except ValueError: + pass + else: + str_ = str_[:i - 1] + str_[i - 1] * n + str_[i + 1:] + + #Order by frequency + return "".join(sorted(str_, key=str_.count, reverse=True)) - #Order by frequency - return "".join(sorted(str_,key=str_.count,reverse=True)) def get_nb_permutation(str_): - l = len(str_)-1 - if l==0: - return 1 - else: - return 2*(2*l + 1) + l = len(str_) - 1 + if l == 0: + return 1 + else: + return 2 * (2 * l + 1) + +#========================== +# We will order the symetry +#========================== -## We will order the symetry l_sym_without_header = sym_raw.split("\n")[3:-2] l_l_sym = [i.split() for i in l_sym_without_header] for l in l_l_sym: - l[2] = expend_and_order_sym(l[2]) + l[2] = expend_and_order_sym(l[2]) l_l_sym_iter = iter(l_l_sym) -for i,l in enumerate(l_l_sym_iter): - n = get_nb_permutation(l[2]) - if n !=1: - l_l_sym[i:i+n] = sorted(l_l_sym[i:i+n],key=lambda x : x[2], cmp=compare_gamess_style) - for next_ in range(n-1): - next(l_l_sym_iter) - -#Is orderd now - -l_block = mo_raw.split("\n\n")[5:-1] +for i, l in enumerate(l_l_sym_iter): + n = get_nb_permutation(l[2]) + if n != 1: + l_l_sym[i:i + n] = sorted(l_l_sym[i:i + n], + key=lambda x: x[2], + cmp=compare_gamess_style) + for next_ in range(n - 1): + next(l_l_sym_iter) -l_block_format=[] +#======== +#MO COEF +#======== +def order_phase(mo_coef): + #Order + mo_coef_phase = [] + import math -print "" -print "BEGIN_MO" -for block in l_block: - print "" - l_ligne = block.split("\n") - print l_ligne.pop(0) + for i in mo_coef: + if abs(max(i)) > abs(min(i)): + sign_max = math.copysign(1, max(i)) + else: + sign_max = math.copysign(1, min(i)) - for l in l_l_sym: - i = int(l[0]) - 1 - i_a = int(l[1]) - 1 - sym = l[2] + if sign_max == -1: + ii = [-1 * l for l in i] + else: + ii = i - print l_label[i_a],sym,l_ligne[i] + mo_coef_phase.append(ii) + return mo_coef_phase -print "END_MO" +def order_by_sim(mo_coef, l_l_sym): + l_sym_oder = [int(l[0]) - 1 for l in l_l_sym] + mo_coef_order = [[x for (y, x) in sorted(zip(l_sym_oder, i))] + for i in mo_coef] + return mo_coef_order + + +def chunked(mo_coef, chunks_size): + mo_coef_block = [] + for i in mo_coef: + chunks = [i[x:x + chunks_size] for x in xrange(0, len(i), chunks_size)] + mo_coef_block.append(chunks) + return mo_coef_block + + +def print_mo_coef(mo_coef_block, l_l_sym): + 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] + + print " ".join([str( + i + 1) for i in range(len_block_curent, len_block_curent + len(a[ + 0]))]) + + len_block_curent += len(a[0]) + + for l in l_l_sym: + i = int(l[0]) - 1 + i_a = int(l[1]) - 1 + sym = l[2] + + print l_label[i_a], sym, " ".join('{: 3.8f}'.format(i) + for i in a[i]) + + if i_block != nb_block - 1: + print "" + else: + print "END_MO" + + +mo_coef = ezfio.get_mo_basis_mo_coef() +mo_coef_phase = order_phase(mo_coef) +mo_coef_phase_order = order_by_sim(mo_coef_phase, l_l_sym) +mo_coef_transp = zip(*mo_coef_phase_order) +mo_coef_block = chunked(mo_coef_transp, 4) +print_mo_coef(mo_coef_block, l_l_sym) + +# _ +# |_) _ _ _| _ +# | _> (/_ |_| (_| (_) +# if do_pseudo: - print "" - print "BEGIN_PSEUDO" - klocmax = ezfio.get_pseudo_pseudo_klocmax() - kmax = ezfio.get_pseudo_pseudo_kmax() - lmax = ezfio.get_pseudo_pseudo_lmax() - - - n_k = ezfio.get_pseudo_pseudo_n_k() - v_k = ezfio.get_pseudo_pseudo_v_k() - dz_k = ezfio.get_pseudo_pseudo_dz_k() - - n_kl = ezfio.get_pseudo_pseudo_n_kl() - v_kl = ezfio.get_pseudo_pseudo_v_kl() - dz_kl = ezfio.get_pseudo_pseudo_dz_kl() - - def list_to_string(l): - return " ".join(map(str,l)) - - for i,a in enumerate(l_label): - - l_str = [] - - l_dump = [] - for k in range(klocmax): - if v_k[k][i]: - l_ = list_to_string([v_k[k][i], n_k[k][i]+2, dz_k[k][i]]) - l_dump.append(l_) - - l_str.append(l_dump) - for l in range(lmax+1): - l_dump = [] - for k in range(kmax): - if v_kl[l][k][i]: - l_ = list_to_string([v_kl[l][k][i], n_kl[l][k][i]+2, dz_kl[l][k][i]]) - l_dump.append(l_) - if l_dump: - 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(zcore[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)) - 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(zcore)) - print "END_PSEUDO" - + print "" + print "BEGIN_PSEUDO" + klocmax = ezfio.get_pseudo_pseudo_klocmax() + kmax = ezfio.get_pseudo_pseudo_kmax() + lmax = ezfio.get_pseudo_pseudo_lmax() + + n_k = ezfio.get_pseudo_pseudo_n_k() + v_k = ezfio.get_pseudo_pseudo_v_k() + dz_k = ezfio.get_pseudo_pseudo_dz_k() + + n_kl = ezfio.get_pseudo_pseudo_n_kl() + v_kl = ezfio.get_pseudo_pseudo_v_kl() + dz_kl = ezfio.get_pseudo_pseudo_dz_kl() + + def list_to_string(l): + return " ".join(map(str, l)) + + for i, a in enumerate(l_label): + + l_str = [] + + l_dump = [] + for k in range(klocmax): + if v_k[k][i]: + l_ = list_to_string([v_k[k][i], n_k[k][i] + 2, dz_k[k][i]]) + l_dump.append(l_) + + l_str.append(l_dump) + for l in range(lmax + 1): + l_dump = [] + for k in range(kmax): + if v_kl[l][k][i]: + l_ = list_to_string([v_kl[l][k][i], n_kl[l][k][i] + 2, + dz_kl[l][k][i]]) + l_dump.append(l_) + if l_dump: + 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(zcore[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)) + 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(zcore)) + print "END_PSEUDO" + +# _ +# | \ _ _|_ +# |_/ (/_ |_ +# print "" print "BEGIN_DET" print "" @@ -219,18 +314,17 @@ print "" psi_det = ezfio.get_determinants_psi_det() psi_coef = ezfio.get_determinants_psi_coef()[0] +for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef, psi_det): + print c + for det in l_det_bit_alpha: + bin_det_raw = "{0:b}".format(det)[::-1] + bin_det = bin_det_raw + "0" * (mo_num - len(bin_det_raw)) + print bin_det -for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef,psi_det): - print c - for det in l_det_bit_alpha: - bin_det_raw = "{0:b}".format(det)[::-1] - bin_det = bin_det_raw+"0"*(mo_num-len(bin_det_raw)) - print bin_det - - for det in l_det_bit_beta: - bin_det_raw = "{0:b}".format(det)[::-1] - bin_det = bin_det_raw+"0"*(mo_num-len(bin_det_raw)) - print bin_det - print "" + for det in l_det_bit_beta: + bin_det_raw = "{0:b}".format(det)[::-1] + bin_det = bin_det_raw + "0" * (mo_num - len(bin_det_raw)) + print bin_det + print "" print "END_DET" From 7453b47f142c3e6ab9d67220ea37001435467967 Mon Sep 17 00:00:00 2001 From: TApplencourt Date: Tue, 2 Feb 2016 16:20:12 +0100 Subject: [PATCH 3/4] qmcpack No phase reorder and only one basis by atom --- .../qmcpack/qp_convert_qmcpack_from_ezfio.py | 115 +++++++++++------- 1 file changed, 71 insertions(+), 44 deletions(-) diff --git a/plugins/qmcpack/qp_convert_qmcpack_from_ezfio.py b/plugins/qmcpack/qp_convert_qmcpack_from_ezfio.py index dc37d6ae..76386e36 100755 --- a/plugins/qmcpack/qp_convert_qmcpack_from_ezfio.py +++ b/plugins/qmcpack/qp_convert_qmcpack_from_ezfio.py @@ -5,7 +5,7 @@ print "#QP -> QMCPACK" # ___ # | ._ o _|_ # _|_ | | | |_ -# +# from ezfio import ezfio @@ -34,7 +34,12 @@ else: # # |\/| o _ _ # | | | _> (_ -# +# + +def list_to_string(l): + return " ".join(map(str, l)) + + ao_num = ezfio.get_ao_basis_ao_num() print "ao_num", ao_num @@ -52,14 +57,14 @@ l_label = ezfio.get_nuclei_nucl_label() l_charge = ezfio.get_nuclei_nucl_charge() l_coord = ezfio.get_nuclei_nucl_coord() -l_coord_str = [" ".join(map(str, i)) for i in l_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)): @@ -67,7 +72,7 @@ for i, t in enumerate(zip(l_label, l_charge, l_coord_str)): l = (t[0], t[1] + zcore[i], t[2]) except NameError: l = t - print " ".join(map(str, l)) + print list_to_string(l) # # Call externet process to get the sysmetry @@ -78,29 +83,41 @@ process = subprocess.Popen( stdout=subprocess.PIPE) out, err = process.communicate() -basis_raw, sym_raw, _ = out.split("\n\n\n") +basis_raw, sym_raw, _= out.split("\n\n\n") # _ __ # |_) _. _ o _ (_ _ _|_ # |_) (_| _> | _> __) (/_ |_ -# - +# basis_without_header = "\n".join(basis_raw.split("\n")[7:]) -for i, l in enumerate(l_label): - basis_without_header = basis_without_header.replace('Atom {0}'.format(i + 1), l) -print "BEGIN_BASIS_SET" -print "" -print basis_without_header +import re +l_basis_raw = re.split('\n\s*\n', basis_without_header) + +a_already_print = [] + +l_basis_clean = [] + + +for i, (a,b) in enumerate(zip(l_label,l_basis_raw)): + + if a not in a_already_print: + l_basis_clean.append(b.replace('Atom {0}'.format(i + 1), a)) + a_already_print.append(a) + else: + continue + +print "BEGIN_BASIS_SET\n" +print "\n\n".join(l_basis_clean) print "END_BASIS_SET" - # _ # |\/| / \ _ # | | \_/ _> # + # # Function # @@ -126,8 +143,9 @@ def compare_gamess_style(item1, item2): return compare_gamess_style(item1[:-1], item2[:-1]) -def expend_and_order_sym(str_): - #Expend +def expend_sym_str(str_): + #Expend x2 -> xx + # yx2 -> xxy for i, c in enumerate(str_): try: n = int(c) @@ -140,6 +158,13 @@ def expend_and_order_sym(str_): return "".join(sorted(str_, key=str_.count, reverse=True)) +def expend_sym_l(l_l_sym): + for l in l_l_sym: + l[2] = expend_sym_str(l[2]) + + return l_l_sym + + def get_nb_permutation(str_): l = len(str_) - 1 @@ -148,26 +173,29 @@ def get_nb_permutation(str_): else: return 2 * (2 * l + 1) + +def order_l_l_sym(l_l_sym): + l_l_sym_iter = iter(l_l_sym) + for i, l in enumerate(l_l_sym_iter): + n = get_nb_permutation(l[2]) + if n != 1: + l_l_sym[i:i + n] = sorted(l_l_sym[i:i + n], + key=lambda x: x[2], + cmp=compare_gamess_style) + for next_ in range(n - 1): + next(l_l_sym_iter) + return l_l_sym + #========================== # We will order the symetry #========================== l_sym_without_header = sym_raw.split("\n")[3:-2] -l_l_sym = [i.split() for i in l_sym_without_header] +l_l_sym_raw = [i.split() for i in l_sym_without_header] +l_l_sym_expend_sym = expend_sym_l(l_l_sym_raw) -for l in l_l_sym: - l[2] = expend_and_order_sym(l[2]) - -l_l_sym_iter = iter(l_l_sym) -for i, l in enumerate(l_l_sym_iter): - n = get_nb_permutation(l[2]) - if n != 1: - l_l_sym[i:i + n] = sorted(l_l_sym[i:i + n], - key=lambda x: x[2], - cmp=compare_gamess_style) - for next_ in range(n - 1): - next(l_l_sym_iter) +l_l_sym_ordered = order_l_l_sym(l_l_sym_expend_sym) #======== @@ -200,12 +228,12 @@ def order_by_sim(mo_coef, l_l_sym): return mo_coef_order -def chunked(mo_coef, chunks_size): - mo_coef_block = [] - for i in 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)] - mo_coef_block.append(chunks) - return mo_coef_block + l_block.append(chunks) + return l_block def print_mo_coef(mo_coef_block, l_l_sym): @@ -216,10 +244,8 @@ def print_mo_coef(mo_coef_block, l_l_sym): 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] - - print " ".join([str( - i + 1) for i in range(len_block_curent, len_block_curent + len(a[ - 0]))]) + r_ = 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]) @@ -238,11 +264,12 @@ def print_mo_coef(mo_coef_block, l_l_sym): mo_coef = ezfio.get_mo_basis_mo_coef() -mo_coef_phase = order_phase(mo_coef) -mo_coef_phase_order = order_by_sim(mo_coef_phase, l_l_sym) +#mo_coef_phase = order_phase(mo_coef) +mo_coef_phase = mo_coef +mo_coef_phase_order = order_by_sim(mo_coef_phase, l_l_sym_ordered) mo_coef_transp = zip(*mo_coef_phase_order) mo_coef_block = chunked(mo_coef_transp, 4) -print_mo_coef(mo_coef_block, l_l_sym) +print_mo_coef(mo_coef_block, l_l_sym_ordered) # _ # |_) _ _ _| _ @@ -263,13 +290,11 @@ if do_pseudo: v_kl = ezfio.get_pseudo_pseudo_v_kl() dz_kl = ezfio.get_pseudo_pseudo_dz_kl() - def list_to_string(l): - return " ".join(map(str, l)) - for i, a in enumerate(l_label): l_str = [] + #Local l_dump = [] for k in range(klocmax): if v_k[k][i]: @@ -277,6 +302,8 @@ if do_pseudo: l_dump.append(l_) l_str.append(l_dump) + + #Non local for l in range(lmax + 1): l_dump = [] for k in range(kmax): From 33d70af2e5493e2699b4582a8fb2cd70ce285d4d Mon Sep 17 00:00:00 2001 From: TApplencourt Date: Thu, 4 Feb 2016 18:50:40 +0100 Subject: [PATCH 4/4] Correct the qmcpack script --- ocaml/qp_create_ezfio_from_xyz.ml | 2 +- plugins/qmcpack/qp_convert_qmcpack_from_ezfio.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/ocaml/qp_create_ezfio_from_xyz.ml b/ocaml/qp_create_ezfio_from_xyz.ml index a6820d88..710523e4 100644 --- a/ocaml/qp_create_ezfio_from_xyz.ml +++ b/ocaml/qp_create_ezfio_from_xyz.ml @@ -85,7 +85,7 @@ let list_basis () = ) in List.sort basis_list ~cmp:String.ascending - |> String.concat ~sep:"\t" + |> String.concat ~sep:"\n" (** Run the program *) diff --git a/plugins/qmcpack/qp_convert_qmcpack_from_ezfio.py b/plugins/qmcpack/qp_convert_qmcpack_from_ezfio.py index 76386e36..6555b3ab 100755 --- a/plugins/qmcpack/qp_convert_qmcpack_from_ezfio.py +++ b/plugins/qmcpack/qp_convert_qmcpack_from_ezfio.py @@ -90,7 +90,7 @@ basis_raw, sym_raw, _= out.split("\n\n\n") # |_) (_| _> | _> __) (/_ |_ # -basis_without_header = "\n".join(basis_raw.split("\n")[7:]) +basis_without_header = "\n".join(basis_raw.split("\n")[11:]) import re l_basis_raw = re.split('\n\s*\n', basis_without_header)