Update qp_convert_qmcpack_to_ezfio.py

plugins/QMC/qp_convert_qmcpack_to_ezfio.py

@@ -91,7 +91,7 @@ process = subprocess.Popen(
     stdout=subprocess.PIPE)
 out, err = process.communicate()
 
-basis_raw, sym_raw, _ , det_raw, _ = out.split("\n\n\n")
+basis_raw, sym_raw, _ = out.split("\n\n\n")
 
 #  _                 __        
 # |_)  _.  _ o  _   (_   _ _|_ 
@@ -113,8 +113,6 @@ 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)
@@ -129,25 +127,35 @@ print "END_BASIS_SET"
 #
 # Function
 #
-d_gms_order ={ 0:["s"],
+def compute_L(str_):
+        return 0 if str_ == 's' else len(str_)
+
+#Total angular momentum -> Angulaar momentun
+d_order_gms ={ 0:["s"],
      1:[ "x", "y", "z" ],
      2:[ "xx", "yy", "zz", "xy", "xz", "yz" ],
      3:[ "xxx", "yyy", "zzz", "xxy", "xxz", "yyx", "yyz", "zzx", "zzy", "xyz"],
-     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"] }
+     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"] }
+
 
 def compare_gamess_style(item1, item2):
-	n1,n2 = map(len,(item1,item2))
+	''' Order by total angular momentum first
-	assert (n1 == n2)
+	    theb by the special gms order'''
+
+	n1,n2 = map(compute_L,(item1,item2))
+	if n1 != n2:
+		 return cmp(n1,n2)
+
 	try:
-		l = d_gms_order[n1]
+		l = d_order_gms[n1]
 	except KeyError:
-		raise (KeyError, "We dont handle L than 4")
+		return 0
+#		raise (KeyError, "We dont handle L than 4")
 	else:
-		a = l.index(item1)
+		a,b = map(l.index, (item1,item2))
-		b = l.index(item2)
 		return cmp( a, b )
 	
-def expend_sym_str(str_):
+def expend_angular_momentum(str_):
     #Expend x2 -> xx
     # yx2 -> xxy
     for i, c in enumerate(str_):
@@ -159,45 +167,7 @@ def expend_sym_str(str_):
             str_ = str_[:i - 1] + str_[i - 1] * n + str_[i + 1:]
 
     #Order by frequency
-    return "".join(sorted(str_, key=str_.count, reverse=True))
+    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 n_orbital(n):
-	if n==0:
-		return 1
-	elif n==1:
-		return 3
-	else:
-		return 2*n_orbital(n-1)-n_orbital(n-2)+1
-
-def get_nb_permutation(str_):
-    if (str_) == 's': return 1
-    else: return n_orbital(len(str_))
-
-def order_l_l_sym(l_l_sym):
-    n = 1
-    iter_ = range(len(l_l_sym))
-    for i in iter_:
-        if n != 1:
-            n += -1
-            continue 
-
-        l = l_l_sym[i]
-        n = get_nb_permutation(l[2])
-
-        l_l_sym[i:i + n] = sorted(l_l_sym[i:i + n],
-                                  key=lambda x: x[2],
-                                  cmp=compare_gamess_style)
-
-
-    return l_l_sym
 
 
 #==========================
@@ -206,8 +176,9 @@ def order_l_l_sym(l_l_sym):
 
 l_sym_without_header = sym_raw.split("\n")[3:-2]
 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)
+l_l_sym_expend_sym =  [ [i,n, expend_angular_momentum(l)] for i,n,l in l_l_sym_raw]
-l_l_sym_ordered = order_l_l_sym(l_l_sym_expend_sym)
+l_l_sym_ordered = sorted(l_l_sym_expend_sym, key=lambda x: x[2], cmp=compare_gamess_style)
+
 
 #========
 #MO COEF
@@ -331,6 +302,12 @@ if do_pseudo:
 # | \  _ _|_ 
 # |_/ (/_ |_ 
 #
+
+psi_coef = ezfio.get_determinants_psi_coef()
+psi_det = ezfio.get_determinants_psi_det()
+bit_kind = ezfio.get_determinants_bit_kind()
+
+
 print ""
 print "BEGIN_DET"
 print ""
@@ -338,27 +315,17 @@ print "mo_num", mo_num
 print "det_num", n_det
 print ""
 
+state = 0
+psi_coef = psi_coef[state]
 
+encode = 8*bit_kind
 
-token = "Determinants ::"
+decode = lambda det: ''.join("{0:b}".format(i)[::-1].ljust(encode,'0') for i in det)
-pos = det_raw.rfind(token) + len(token)
+for coef, (det_a, det_b) in zip(psi_coef, psi_det):
 
-det_without_header = det_raw[pos+2::]
+        print coef
-
+        print decode(det_a)
-from string import maketrans
+        print decode(det_b)
-trantab = maketrans("+-", "10")
+        print ''
-
-det_without_header = det_raw[pos+2::]
-
-for line_raw in det_without_header.split("\n"):
-    line = line_raw
-
-    if line_raw:
-        try:
-            float(line)
-        except ValueError:
-           line = line_raw.translate(trantab)
-
-    print line.strip()
 
 print "END_DET"