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Python3

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This commit is contained in:
Anthony Scemama 2020-05-13 00:09:00 +02:00
parent e0e053b72f
commit 1568f6cd20
1 changed files with 73 additions and 73 deletions
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146
stable/champ/qp_convert.py
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@ -2,11 +2,11 @@
# #
# Modified from the QMCPACK interface developed by @tapplencourt and @abenali # Modified from the QMCPACK interface developed by @tapplencourt and @abenali
print "#QP -> CHAMP" print("#QP -> CHAMP")
# ___ # ___
# | ._ o _|_ # | ._ o _|_
# _|_ | | | |_ # _|_ | | | |_
# #
from ezfio import ezfio from ezfio import ezfio
@ -19,7 +19,7 @@ ezfio.set_file(ezfio_path)
do_pseudo = ezfio.get_pseudo_do_pseudo() do_pseudo = ezfio.get_pseudo_do_pseudo()
if do_pseudo: if do_pseudo:
print "do_pseudo True" print("do_pseudo True")
from qp_path import QP_ROOT from qp_path import QP_ROOT
l_ele_path = os.path.join(QP_ROOT,"data","list_element.txt") 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_raw = data_raw.split("\n")
l_element = [element_raw.split() for element_raw in l_element_raw] 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: else:
print "do_pseudo False" print("do_pseudo False")
try: try:
n_det = ezfio.get_determinants_n_det() n_det = ezfio.get_determinants_n_det()
@ -38,13 +38,13 @@ except IOError:
n_det = 1 n_det = 1
if n_det == 1: if n_det == 1:
print "multi_det False" print("multi_det False")
else: else:
print "multi_det True" print("multi_det True")
# #
# |\/| o _ _ # |\/| o _ _
# | | | _> (_ # | | | _> (_
# #
def list_to_string(l): def list_to_string(l):
@ -52,17 +52,17 @@ def list_to_string(l):
ao_num = ezfio.get_ao_basis_ao_num() 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() 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() alpha = ezfio.get_electrons_elec_alpha_num()
beta = ezfio.get_electrons_elec_beta_num() beta = ezfio.get_electrons_elec_beta_num()
print "elec_alpha_num", alpha print("elec_alpha_num", alpha)
print "elec_beta_num", beta print("elec_beta_num", beta)
print "elec_tot_num", alpha + beta print("elec_tot_num", alpha + beta)
print "spin_multiplicity", (alpha - beta) + 1 print("spin_multiplicity", (alpha - beta) + 1)
l_label = ezfio.get_nuclei_nucl_label() l_label = ezfio.get_nuclei_nucl_label()
l_charge = ezfio.get_nuclei_nucl_charge() 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)] 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)): 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_1 = d_z[t[0]] if do_pseudo else t[1]
t_new = [t[0],t_1,t[2]] 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 # Call externet process to get the sysmetry
@ -95,9 +95,9 @@ out, err = process.communicate()
basis_raw, sym_raw, _ = out.split("\n\n\n") basis_raw, sym_raw, _ = out.split("\n\n\n")
# _ __ # _ __
# |_) _. _ o _ (_ _ _|_ # |_) _. _ o _ (_ _ _|_
# |_) (_| _> | _> __) (/_ |_ # |_) (_| _> | _> __) (/_ |_
# #
basis_without_header = "\n".join(basis_raw.split("\n")[11:]) 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: else:
continue continue
print "BEGIN_BASIS_SET\n" print("BEGIN_BASIS_SET\n")
print "\n\n".join(l_basis_clean) print("\n\n".join(l_basis_clean))
print "END_BASIS_SET" 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"] } 4:[ "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy"] }
def compare_gamess_style(item1, item2): def compare_gamess_style(item1, item2):
n1,n2 = map(len,(item1,item2)) n1,n2 = list(map(len,(item1,item2)))
assert (n1 == n2) assert (n1 == n2)
try: try:
l = d_gms_order[n1] l = d_gms_order[n1]
@ -186,11 +186,11 @@ def get_nb_permutation(str_):
def order_l_l_sym(l_l_sym): def order_l_l_sym(l_l_sym):
n = 1 n = 1
iter_ = range(len(l_l_sym)) iter_ = list(range(len(l_l_sym)))
for i in iter_: for i in iter_:
if n != 1: if n != 1:
n += -1 n += -1
continue continue
l = l_l_sym[i] l = l_l_sym[i]
n = get_nb_permutation(l[2]) n = get_nb_permutation(l[2])
@ -237,21 +237,21 @@ def order_phase(mo_coef):
def chunked(l, chunks_size): def chunked(l, chunks_size):
l_block = [] l_block = []
for i in l: 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) l_block.append(chunks)
return l_block return l_block
def print_mo_coef(mo_coef_block, l_l_sym): def print_mo_coef(mo_coef_block, l_l_sym):
print "" print("")
print "BEGIN_MO" print("BEGIN_MO")
print "" print("")
len_block_curent = 0 len_block_curent = 0
nb_block = len(mo_coef_block[0]) nb_block = len(mo_coef_block[0])
for i_block in range(0, nb_block): for i_block in range(0, nb_block):
a = [i[i_block] for i in mo_coef_block] a = [i[i_block] for i in mo_coef_block]
r_ = range(len_block_curent, len_block_curent + len(a[0])) r_ = list(range(len_block_curent, len_block_curent + len(a[0])))
print " ".join([str(i + 1) for i in r_]) print(" ".join([str(i + 1) for i in r_]))
len_block_curent += len(a[0]) 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 i_a = int(l[1]) - 1
sym = l[2] sym = l[2]
print l_label[i_a], sym, " ".join('%20.15e'%i print(l_label[i_a], sym, " ".join('%20.15e'%i
for i in a[i]) for i in a[i]))
if i_block != nb_block - 1: if i_block != nb_block - 1:
print "" print("")
else: else:
print "END_MO" print("END_MO")
mo_coef = ezfio.get_mo_basis_mo_coef() 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) mo_coef_block = chunked(mo_coef_transp, 4)
print_mo_coef(mo_coef_block, l_l_sym_ordered) print_mo_coef(mo_coef_block, l_l_sym_ordered)
# _ # _
# |_) _ _ _| _ # |_) _ _ _| _
# | _> (/_ |_| (_| (_) # | _> (/_ |_| (_| (_)
# #
if do_pseudo: if do_pseudo:
print "" print("")
print "BEGIN_PSEUDO" print("BEGIN_PSEUDO")
klocmax = ezfio.get_pseudo_pseudo_klocmax() klocmax = ezfio.get_pseudo_pseudo_klocmax()
kmax = ezfio.get_pseudo_pseudo_kmax() kmax = ezfio.get_pseudo_pseudo_kmax()
lmax = ezfio.get_pseudo_pseudo_lmax() lmax = ezfio.get_pseudo_pseudo_lmax()
@ -318,21 +318,21 @@ if do_pseudo:
l_str.append(l_dump) l_str.append(l_dump)
str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE {2} AND LMAX {3} ARE" 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): for i, l in enumerate(l_str):
str_ = "FOR L= {0} COEFF N ZETA" 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): 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." 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(str_.format(sum([int(d_z[a])-int(l_charge[i]) for i,a in enumerate(l_label)])))
print "END_PSEUDO" print("END_PSEUDO")
# _ # _
# | \ _ _|_ # | \ _ _|_
# |_/ (/_ |_ # |_/ (/_ |_
# #
@ -343,12 +343,12 @@ bit_kind = ezfio.get_determinants_bit_kind()
nexcitedstate = ezfio.get_determinants_n_states() nexcitedstate = ezfio.get_determinants_n_states()
print "" print("")
print "BEGIN_DET" print("BEGIN_DET")
print "" print("")
print "mo_num", mo_num print("mo_num", mo_num)
print "det_num", n_det print("det_num", n_det)
print "" print("")
if "QP_STATE" in os.environ: if "QP_STATE" in os.environ:
state = int(os.environ["QP_STATE"])-1 state = int(os.environ["QP_STATE"])-1
@ -372,13 +372,13 @@ MultiDetAlpha = []
MultiDetBeta = [] MultiDetBeta = []
for coef, (det_a, det_b) in zip(psi_coef_small, psi_det): for coef, (det_a, det_b) in zip(psi_coef_small, psi_det):
print coef print(coef)
MyDetA=decode(det_a) MyDetA=decode(det_a)
MyDetB=decode(det_b) MyDetB=decode(det_b)
print MyDetA print(MyDetA)
print MyDetB print(MyDetB)
print '' print('')
MultiDetAlpha.append( det_a ) MultiDetAlpha.append( det_a )
MultiDetBeta.append( det_b ) MultiDetBeta.append( det_b )
print "END_DET" print("END_DET")