Add qmcpack pack converter

scripts/qp_convert_qmcpack_from_ezfio.py

@@ -1 +1,193 @@
-#!/usr/bin/python
+#!/usr/bin/python
+
+print "#QP -> QMCPACK"
+
+from ezfio import ezfio
+
+import sys
+ezfio_path = sys.argv[1]
+
+ezfio.set_file(ezfio_path)
+
+ao_num = ezfio.get_ao_basis_ao_num()
+print ao_num
+
+mo_num = ezfio.get_mo_basis_mo_tot_num()
+print 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 "Atomic coord in Bohr"
+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]
+
+for i in zip(l_label,l_charge,l_coord_str):
+	print " ".join(map(str,i))
+
+
+import subprocess
+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_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 basis_without_header
+print "END_BASIS_SET"
+
+#       _     
+# |\/| / \  _ 
+# |  | \_/ _> 
+#             
+def same_character(item1):
+    return item1==item1[0]* len(item1)
+
+def compare_gamess_style(item1, item2):
+    if len(item1) < len(item2):
+        return -1
+    elif len(item1) > len(item2):
+        return 1
+    elif same_character(item1) and same_character(item2):
+        if item1 < item2:
+            return -1
+        else:
+            return 1
+    elif same_character(item1) and not same_character(item2):
+        return -1
+    elif not same_character(item1) and  same_character(item2):
+        return 1
+    else:
+        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:]
+
+	#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)
+
+## 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])
+
+
+print 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)
+
+#Is orderd now
+
+l_block = mo_raw.split("\n\n")[5:-1]
+
+
+l_block_format=[]
+
+print ""
+print "BEGIN_MO"
+for block in l_block:
+	print ""
+	l_ligne = block.split("\n")
+	print l_ligne.pop(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,l_ligne[i]
+
+print "END_MO"
+
+
+print "BEGIN_PSEUDO"
+do_pseudo = ezfio.get_pseudo_do_pseudo()
+
+zcore = ezfio.get_pseudo_nucl_charge_remove()
+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)
+	print "non loc"
+	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,zcore[i],len(l_str))
+
+	for i, l in enumerate(l_str):
+		str_ = "FOR L= {0} COEFF N ZETA"
+		print str_.format(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 "BEGIN_DET"