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https://github.com/LCPQ/quantum_package
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Update qp_convert_qmcpack_to_ezfio.py
This commit is contained in:
Thomas Applencourt
GitHub
parent
8c341dde9e
commit
1a2e605d08
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@ -91,7 +91,7 @@ process = subprocess.Popen(
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stdout=subprocess.PIPE)
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out, err = process.communicate()
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basis_raw, sym_raw, _ , det_raw, _ = out.split("\n\n\n")
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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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@ -113,8 +113,6 @@ for i, (a,b) in enumerate(zip(l_label,l_basis_raw)):
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if a not in a_already_print:
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l_basis_clean.append(b.replace('Atom {0}'.format(i + 1), a))
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a_already_print.append(a)
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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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@ -129,25 +127,35 @@ print "END_BASIS_SET"
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#
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# Function
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#
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d_gms_order ={ 0:["s"],
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def compute_L(str_):
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return 0 if str_ == 's' else len(str_)
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#Total angular momentum -> Angulaar momentun
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d_order_gms ={ 0:["s"],
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1:[ "x", "y", "z" ],
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2:[ "xx", "yy", "zz", "xy", "xz", "yz" ],
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3:[ "xxx", "yyy", "zzz", "xxy", "xxz", "yyx", "yyz", "zzx", "zzy", "xyz"],
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4: ["xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy", "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz","zzxy"] }
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4:["xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy", "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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assert (n1 == n2)
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try:
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l = d_gms_order[n1]
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except KeyError:
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raise (KeyError, "We dont handle L than 4")
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else:
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a = l.index(item1)
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b = l.index(item2)
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return cmp( a, b )
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''' Order by total angular momentum first
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theb by the special gms order'''
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def expend_sym_str(str_):
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n1,n2 = map(compute_L,(item1,item2))
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if n1 != n2:
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return cmp(n1,n2)
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try:
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l = d_order_gms[n1]
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except KeyError:
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return 0
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# raise (KeyError, "We dont handle L than 4")
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else:
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a,b = map(l.index, (item1,item2))
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return cmp( a, b )
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def expend_angular_momentum(str_):
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#Expend x2 -> xx
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# yx2 -> xxy
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for i, c in enumerate(str_):
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@ -159,45 +167,7 @@ def expend_sym_str(str_):
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str_ = str_[:i - 1] + str_[i - 1] * n + str_[i + 1:]
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#Order by frequency
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return "".join(sorted(str_, key=str_.count, reverse=True))
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def expend_sym_l(l_l_sym):
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for l in l_l_sym:
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l[2] = expend_sym_str(l[2])
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return l_l_sym
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def n_orbital(n):
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if n==0:
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return 1
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elif n==1:
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return 3
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else:
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return 2*n_orbital(n-1)-n_orbital(n-2)+1
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def get_nb_permutation(str_):
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if (str_) == 's': return 1
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else: return n_orbital(len(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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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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l = l_l_sym[i]
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n = get_nb_permutation(l[2])
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l_l_sym[i:i + n] = sorted(l_l_sym[i:i + n],
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key=lambda x: x[2],
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cmp=compare_gamess_style)
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return l_l_sym
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return ''.join(sorted(str_, key=str_.count, reverse=True))
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#==========================
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@ -206,8 +176,9 @@ def order_l_l_sym(l_l_sym):
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l_sym_without_header = sym_raw.split("\n")[3:-2]
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l_l_sym_raw = [i.split() for i in l_sym_without_header]
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l_l_sym_expend_sym = expend_sym_l(l_l_sym_raw)
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l_l_sym_ordered = order_l_l_sym(l_l_sym_expend_sym)
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l_l_sym_expend_sym = [ [i,n, expend_angular_momentum(l)] for i,n,l in l_l_sym_raw]
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l_l_sym_ordered = sorted(l_l_sym_expend_sym, key=lambda x: x[2], cmp=compare_gamess_style)
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#========
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#MO COEF
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@ -331,6 +302,12 @@ if do_pseudo:
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# | \ _ _|_
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# |_/ (/_ |_
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#
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psi_coef = ezfio.get_determinants_psi_coef()
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psi_det = ezfio.get_determinants_psi_det()
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bit_kind = ezfio.get_determinants_bit_kind()
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print ""
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print "BEGIN_DET"
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print ""
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@ -338,27 +315,17 @@ print "mo_num", mo_num
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print "det_num", n_det
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print ""
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state = 0
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psi_coef = psi_coef[state]
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encode = 8*bit_kind
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token = "Determinants ::"
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pos = det_raw.rfind(token) + len(token)
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decode = lambda det: ''.join("{0:b}".format(i)[::-1].ljust(encode,'0') for i in det)
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for coef, (det_a, det_b) in zip(psi_coef, psi_det):
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det_without_header = det_raw[pos+2::]
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from string import maketrans
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trantab = maketrans("+-", "10")
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det_without_header = det_raw[pos+2::]
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for line_raw in det_without_header.split("\n"):
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line = line_raw
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if line_raw:
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try:
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float(line)
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except ValueError:
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line = line_raw.translate(trantab)
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print line.strip()
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print coef
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print decode(det_a)
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print decode(det_b)
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print ''
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print "END_DET"
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