Merge branch 'master' into develop

ocaml/qp_print_basis.ml

@@ -35,7 +35,26 @@ let mo () =
   |> print_endline
 
 
+let psi_det () =
+  let ezfio_filename =
+    Sys.argv.(1)
+  in
+  if (not (Sys.file_exists_exn ezfio_filename)) then
+    failwith "Error reading EZFIO file";
+  Ezfio.set_file ezfio_filename;
+  let psi_det =
+    match Input.Determinants_by_hand.read () with
+    | Some psi_det -> psi_det
+    | _ -> failwith "Error reading the mo set"
+  in
+  Input.Determinants_by_hand.to_rst psi_det 
+  |> Rst_string.to_string
+  |> print_endline
+
+
+
 let () = 
   basis ();
-  mo ()
+  mo ();
+  psi_det ();
 

plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py

@@ -17,7 +17,7 @@ ezfio.set_file(ezfio_path)
 do_pseudo = ezfio.get_pseudo_do_pseudo()
 if do_pseudo:
     print "do_pseudo True"
-    zcore = ezfio.get_pseudo_nucl_charge_remove()
+    print "The charge of nucl will be decreasced for taking into acount the pseudo potentiel"
 else:
     print "do_pseudo False"
 
@@ -68,11 +68,7 @@ print "nucl_num", len(l_label)
 print "Atomic coord in Bohr"
 
 for i, t in enumerate(zip(l_label, l_charge, l_coord_str)):
-    try:
-        l = (t[0], t[1] + zcore[i], t[2])
-    except NameError:
-        l = t
-    print list_to_string(l)
+    print list_to_string(t)
 
 #
 # Call externet process to get the sysmetry
@@ -83,7 +79,8 @@ process = subprocess.Popen(
     stdout=subprocess.PIPE)
 out, err = process.communicate()
 
-basis_raw, sym_raw, _= out.split("\n\n\n")
+print len(out.split("\n\n\n"))
+basis_raw, sym_raw, _ , det_raw, _ = out.split("\n\n\n")
 
 #  _                 __        
 # |_)  _.  _ o  _   (_   _ _|_ 
@@ -305,8 +302,8 @@ if do_pseudo:
             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, int(zcore[i]), int(len(l_str) - 1))
+        str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE -1 AND LMAX {2} ARE"
+        print str_.format(a, i + 1, int(len(l_str) - 1))
 
         for i, l in enumerate(l_str):
             str_ = "FOR L= {0} COEFF N ZETA"
@@ -314,8 +311,7 @@ if do_pseudo:
             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))
+    str_ = "THE ECP RUN REMOVES -1 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS."
     print "END_PSEUDO"
 
 #  _         
@@ -329,31 +325,26 @@ print "mo_num", mo_num
 print "det_num", n_det
 print ""
 
-psi_det = ezfio.get_determinants_psi_det()
-psi_coef = ezfio.get_determinants_psi_coef()[0]
 
-for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef, psi_det):
-    print c
 
-    bin_det = ""
-    for i,int_det in enumerate(l_det_bit_alpha):
-        bin_det_raw = "{0:b}".format(int_det)[::-1]
-        if mo_num - 64*(i+1) > 0:
-            bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw))
-        else:
-            bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw))
+token = "Determinants ::"
+pos = det_raw.rfind(token) + len(token)
 
-    print bin_det
+det_without_header = det_raw[pos+2::]
 
-    bin_det = ""
-    for i,int_det in enumerate(l_det_bit_beta):
-        bin_det_raw = "{0:b}".format(int_det)[::-1]
-        if mo_num - 64*(i+1) > 0:
-            bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw))
-        else:
-            bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw))
+d_rep={"+":"1","-":"0"}
 
-    print bin_det
-    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= "".join([d_rep[x] if x in d_rep else x for x in line_raw])
+
+    print line.strip()
 
 print "END_DET"