Merge pull request #189 from anbenali/master

Fix THE QMCPACK Determinant print

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -9,7 +9,13 @@ program fci_zmq
   double precision               :: threshold_davidson_in
   
   allocate (pt2(N_states))
-  
+
+  IF (correlation_energy_ratio_max .NE. 1.d0) THEN
+ 
+    DOUBLE PRECISION :: hf_energy_ref
+    CALL ezfio_get_hartree_fock_energy(hf_energy_ref)
+  END IF
+
   pt2 = 1.d0
   threshold_davidson_in = threshold_davidson
   threshold_davidson = threshold_davidson_in * 100.d0
@@ -41,15 +47,34 @@ program fci_zmq
   E_CI_before(1:N_states) = CI_energy(1:N_states)
   n_det_before = 0
   
+
   do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
+
+
+    IF (correlation_energy_ratio_max .NE. 1.d0) THEN
+      DOUBLE PRECISION :: correlation_energy_var, correlation_energy_var_ratio
+
+      correlation_energy_var = MAXVAL(E_CI_before) - hf_energy_ref
+      correlation_energy_var_ratio = correlation_energy_var / (correlation_energy_var + MAXVAL(pt2(:)))
+
+      IF (correlation_energy_ratio_max < correlation_energy_var_ratio) THEN
+        EXIT
+      ENDIF
     
-    print *,  'N_det          = ', N_det
-    print *,  'N_states       = ', N_states
+    ENDIF
+ 
+ 
+    print *,  'N_det             = ', N_det
+    print *,  'N_states          = ', N_states
+    IF (correlation_energy_ratio_max .NE. 1.d0) THEN
+    print*,   'correlation_ratio = ', correlation_energy_var 
+    ENDIF
+
     do k=1, N_states
       print*,'State ',k
-      print *,  'PT2            = ', pt2(k)
-      print *,  'E              = ', CI_energy(k)
-      print *,  'E(before)+PT2  = ', E_CI_before(k)+pt2(k)
+      print *,  'PT2             = ', pt2(k)
+      print *,  'E               = ', CI_energy(k)
+      print *,  'E(before)+PT2   = ', E_CI_before(k)+pt2(k)
     enddo
     print *,  '-----'
     if(N_states.gt.1)then

plugins/Perturbation/EZFIO.cfg

@@ -14,10 +14,18 @@ default: 0.0001
 [var_pt2_ratio]
 type: Normalized_float
 doc: The selection process stops when the energy ratio variational/(variational+PT2)
-     is equal to var_pt2_ratio
+     is equal to var_pt2_ratio. (Obsolete. Need to be removed)
 interface: ezfio,provider,ocaml
 default: 0.75
 
+[correlation_energy_ratio_max]
+type: Normalized_float
+doc: The selection process stops at a fixed correlation ratio (usefull for getting same accuracy between molecules)
+     Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF)
+     If Ratio==1 it will not be used. (E_HF) is not required. 
+interface: ezfio,provider,ocaml
+default: 1.00
+
 [threshold_generators_pt2]
 type: Threshold
 doc: Thresholds on generators (fraction of the norm) for final PT2 calculation

plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py

@@ -183,9 +183,6 @@ def get_nb_permutation(str_):
 
 
 def order_l_l_sym(l_l_sym):
-
-    l_order_mo = [i for i,_ in enumerate(l_l_sym)]
-
     n = 1
     for i in range(len(l_l_sym)):
         if n != 1:
@@ -195,11 +192,11 @@ def order_l_l_sym(l_l_sym):
         l = l_l_sym[i]
         n = get_nb_permutation(l[2])
 
-        l_l_sym[i:i + n], l_order_mo[i:i+n] = zip(*sorted(zip(l_l_sym[i:i + n],l_order_mo[i:i+n]),
-                                              key=lambda x: x[0][2],
-                                              cmp=compare_gamess_style))
+        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, l_order_mo
+    return l_l_sym
 
 
 #==========================
@@ -208,13 +205,8 @@ 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]
-print len(l_l_sym_raw)
-
 l_l_sym_expend_sym = expend_sym_l(l_l_sym_raw)
-print len(l_l_sym_expend_sym)
-
-l_l_sym_ordered, l_order_mo = order_l_l_sym(l_l_sym_expend_sym)
-
+l_l_sym_ordered = order_l_l_sym(l_l_sym_expend_sym)
 
 #========
 #MO COEF
@@ -356,7 +348,6 @@ d_rep={"+":"1","-":"0"}
 
 det_without_header = det_raw[pos+2::]
 
-
 for line_raw in det_without_header.split("\n"):
     line = line_raw
 
@@ -364,10 +355,8 @@ for line_raw in det_without_header.split("\n"):
         try:
             float(line)
         except ValueError:
-            line_order = [line_raw[i] for i in l_order_mo]
             line= "".join([d_rep[x] if x in d_rep else x for x in line_raw])
 
     print line.strip()
 
 print "END_DET"
-