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https://gitlab.com/scemama/qp_plugins_scemama.git
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Python3
This commit is contained in:
parent
e0e053b72f
commit
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@ -2,11 +2,11 @@
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#
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# Modified from the QMCPACK interface developed by @tapplencourt and @abenali
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print "#QP -> CHAMP"
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print("#QP -> CHAMP")
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# ___
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# | ._ o _|_
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# _|_ | | | |_
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# ___
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# | ._ o _|_
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# _|_ | | | |_
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#
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from ezfio import ezfio
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@ -19,7 +19,7 @@ ezfio.set_file(ezfio_path)
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do_pseudo = ezfio.get_pseudo_do_pseudo()
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if do_pseudo:
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print "do_pseudo True"
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print("do_pseudo True")
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from qp_path import QP_ROOT
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l_ele_path = os.path.join(QP_ROOT,"data","list_element.txt")
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@ -28,9 +28,9 @@ if do_pseudo:
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l_element_raw = data_raw.split("\n")
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l_element = [element_raw.split() for element_raw in l_element_raw]
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d_z = dict((abr, z) for (z, abr, ele, _) in filter(lambda x: x != [], l_element) )
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d_z = dict((abr, z) for (z, abr, ele, _) in [x for x in l_element if x != []] )
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else:
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print "do_pseudo False"
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print("do_pseudo False")
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try:
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n_det = ezfio.get_determinants_n_det()
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@ -38,13 +38,13 @@ except IOError:
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n_det = 1
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if n_det == 1:
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print "multi_det False"
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print("multi_det False")
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else:
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print "multi_det True"
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print("multi_det True")
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#
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# |\/| o _ _
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# | | | _> (_
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#
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# |\/| o _ _
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# | | | _> (_
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#
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def list_to_string(l):
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@ -52,17 +52,17 @@ def list_to_string(l):
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ao_num = ezfio.get_ao_basis_ao_num()
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print "ao_num", ao_num
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print("ao_num", ao_num)
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mo_num = ezfio.get_mo_basis_mo_num()
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print "mo_num", mo_num
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print("mo_num", mo_num)
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alpha = ezfio.get_electrons_elec_alpha_num()
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beta = ezfio.get_electrons_elec_beta_num()
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print "elec_alpha_num", alpha
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print "elec_beta_num", beta
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print "elec_tot_num", alpha + beta
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print "spin_multiplicity", (alpha - beta) + 1
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print("elec_alpha_num", alpha)
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print("elec_beta_num", beta)
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print("elec_tot_num", alpha + beta)
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print("spin_multiplicity", (alpha - beta) + 1)
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l_label = ezfio.get_nuclei_nucl_label()
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l_charge = ezfio.get_nuclei_nucl_charge()
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@ -70,19 +70,19 @@ l_coord = ezfio.get_nuclei_nucl_coord()
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l_coord_str = [list_to_string(i) for i in zip(*l_coord)]
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print "nucl_num", len(l_label)
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print("nucl_num", len(l_label))
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# _
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# / _ _ ._ _|
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# \_ (_) (_) | (_|
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# _
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# / _ _ ._ _|
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# \_ (_) (_) | (_|
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#
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print "Atomic coord in Bohr"
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print("Atomic coord in Bohr")
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for i, t in enumerate(zip(l_label, l_charge, l_coord_str)):
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t_1 = d_z[t[0]] if do_pseudo else t[1]
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t_new = [t[0],t_1,t[2]]
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print list_to_string(t_new)
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print(list_to_string(t_new))
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#
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# Call externet process to get the sysmetry
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@ -95,9 +95,9 @@ out, err = process.communicate()
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basis_raw, sym_raw, _ = out.split("\n\n\n")
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# _ __
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# |_) _. _ o _ (_ _ _|_
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# |_) (_| _> | _> __) (/_ |_
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# _ __
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# |_) _. _ o _ (_ _ _|_
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# |_) (_| _> | _> __) (/_ |_
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#
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basis_without_header = "\n".join(basis_raw.split("\n")[11:])
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@ -118,13 +118,13 @@ for i, (a,b) in enumerate(zip(l_label,l_basis_raw)):
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else:
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continue
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print "BEGIN_BASIS_SET\n"
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print "\n\n".join(l_basis_clean)
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print "END_BASIS_SET"
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print("BEGIN_BASIS_SET\n")
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print("\n\n".join(l_basis_clean))
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print("END_BASIS_SET")
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# _
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# |\/| / \ _
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# | | \_/ _>
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# _
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# |\/| / \ _
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# | | \_/ _>
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#
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@ -138,7 +138,7 @@ d_gms_order ={ 0:["s"],
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4:[ "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy"] }
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def compare_gamess_style(item1, item2):
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n1,n2 = map(len,(item1,item2))
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n1,n2 = list(map(len,(item1,item2)))
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assert (n1 == n2)
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try:
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l = d_gms_order[n1]
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@ -186,11 +186,11 @@ def get_nb_permutation(str_):
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def order_l_l_sym(l_l_sym):
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n = 1
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iter_ = range(len(l_l_sym))
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iter_ = list(range(len(l_l_sym)))
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for i in iter_:
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if n != 1:
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n += -1
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continue
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continue
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l = l_l_sym[i]
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n = get_nb_permutation(l[2])
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@ -237,21 +237,21 @@ def order_phase(mo_coef):
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def chunked(l, chunks_size):
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l_block = []
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for i in l:
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chunks = [i[x:x + chunks_size] for x in xrange(0, len(i), chunks_size)]
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chunks = [i[x:x + chunks_size] for x in range(0, len(i), chunks_size)]
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l_block.append(chunks)
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return l_block
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def print_mo_coef(mo_coef_block, l_l_sym):
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print ""
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print "BEGIN_MO"
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print ""
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print("")
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print("BEGIN_MO")
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print("")
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len_block_curent = 0
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nb_block = len(mo_coef_block[0])
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for i_block in range(0, nb_block):
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a = [i[i_block] for i in mo_coef_block]
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r_ = range(len_block_curent, len_block_curent + len(a[0]))
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print " ".join([str(i + 1) for i in r_])
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r_ = list(range(len_block_curent, len_block_curent + len(a[0])))
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print(" ".join([str(i + 1) for i in r_]))
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len_block_curent += len(a[0])
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@ -260,27 +260,27 @@ def print_mo_coef(mo_coef_block, l_l_sym):
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i_a = int(l[1]) - 1
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sym = l[2]
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print l_label[i_a], sym, " ".join('%20.15e'%i
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for i in a[i])
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print(l_label[i_a], sym, " ".join('%20.15e'%i
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for i in a[i]))
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if i_block != nb_block - 1:
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print ""
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print("")
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else:
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print "END_MO"
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print("END_MO")
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mo_coef = ezfio.get_mo_basis_mo_coef()
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mo_coef_transp = zip(*mo_coef)
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mo_coef_transp = list(zip(*mo_coef))
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mo_coef_block = chunked(mo_coef_transp, 4)
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print_mo_coef(mo_coef_block, l_l_sym_ordered)
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# _
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# |_) _ _ _| _
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# | _> (/_ |_| (_| (_)
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# _
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# |_) _ _ _| _
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# | _> (/_ |_| (_| (_)
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#
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if do_pseudo:
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print ""
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print "BEGIN_PSEUDO"
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print("")
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print("BEGIN_PSEUDO")
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klocmax = ezfio.get_pseudo_pseudo_klocmax()
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kmax = ezfio.get_pseudo_pseudo_kmax()
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lmax = ezfio.get_pseudo_pseudo_lmax()
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@ -318,21 +318,21 @@ if do_pseudo:
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l_str.append(l_dump)
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str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE {2} AND LMAX {3} ARE"
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print str_.format(a, i + 1, int(d_z[a])-int(l_charge[i]), int(len(l_str) - 1))
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print(str_.format(a, i + 1, int(d_z[a])-int(l_charge[i]), int(len(l_str) - 1)))
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for i, l in enumerate(l_str):
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str_ = "FOR L= {0} COEFF N ZETA"
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print str_.format(int(len(l_str) - i - 1))
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print(str_.format(int(len(l_str) - i - 1)))
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for ii, ll in enumerate(l):
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print " ", ii + 1, ll
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print(" ", ii + 1, ll)
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str_ = "THE ECP RUN REMOVES {0} CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS."
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print str_.format(sum([int(d_z[a])-int(l_charge[i]) for i,a in enumerate(l_label)]))
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print "END_PSEUDO"
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print(str_.format(sum([int(d_z[a])-int(l_charge[i]) for i,a in enumerate(l_label)])))
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print("END_PSEUDO")
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# _
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# | \ _ _|_
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# |_/ (/_ |_
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# _
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# | \ _ _|_
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# |_/ (/_ |_
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#
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@ -343,12 +343,12 @@ bit_kind = ezfio.get_determinants_bit_kind()
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nexcitedstate = ezfio.get_determinants_n_states()
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print ""
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print "BEGIN_DET"
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print ""
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print "mo_num", mo_num
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print "det_num", n_det
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print ""
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print("")
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print("BEGIN_DET")
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print("")
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print("mo_num", mo_num)
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print("det_num", n_det)
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print("")
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if "QP_STATE" in os.environ:
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state = int(os.environ["QP_STATE"])-1
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@ -372,13 +372,13 @@ MultiDetAlpha = []
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MultiDetBeta = []
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for coef, (det_a, det_b) in zip(psi_coef_small, psi_det):
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print coef
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print(coef)
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MyDetA=decode(det_a)
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MyDetB=decode(det_b)
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print MyDetA
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print MyDetB
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print ''
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print(MyDetA)
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print(MyDetB)
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print('')
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MultiDetAlpha.append( det_a )
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MultiDetBeta.append( det_b )
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print "END_DET"
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MultiDetBeta.append( det_b )
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print("END_DET")
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