Dressing with HTC

devel/dmc_dress/EZFIO.cfg

@@ -4,3 +4,9 @@ doc: Dressing matrix obtained from DMC
 size: (determinants.n_det)
 interface: ezfio, provider
 
+[dmc_delta_htc]
+type: double precision
+doc: Dressing matrix obtained from H_TC
+size: (determinants.n_det)
+interface: ezfio, provider
+

devel/dmc_dress/dress.py

@@ -12,21 +12,26 @@ sys.path.insert(0,QP_PATH)
 from ezfio import ezfio
 
 def read_hamiltonian(inp):
-    text = subprocess.run(["qmcchem", "result", inp], capture_output=True).stdout
+#    text = subprocess.run(["qmcchem", "result", inp], capture_output=True).stdout
+    text = subprocess.run(["cat", "OUT"], capture_output=True).stdout
     inside = None
     h = []
     s = []
     norm = None
     for line in text.splitlines():
-       line = str(line)
-       print (line)
+       line = line.decode("utf-8")
+       if line == "":
+         continue
        if "Psi_norm :" in line:
-           norm = float(line.split()[3])
+           norm = float(line.split()[2])
        if "]" in line:
            inside = None
        if inside == "H":
           data = line.split()
-          h.append(float(data[3]))
+#          h.append(float(data[2]))                            #ave
+          h.append(max(float(data[2]) - float(data[4]),0.))   #diff
+#          if float(data[2]) - float(data[4])>0.: h.append(float(data[2]))  
+#          else: h.append(0.)
        elif "Ci_dress" in line:
            inside = "H"
     h = np.array(h)/norm
@@ -38,3 +43,4 @@ h = read_hamiltonian(sys.argv[1])
 ezfio.set_file(sys.argv[1])
 ezfio.set_dmc_dress_dmc_delta_h(h)
 print(h)
+

devel/dmc_dress/dressing_vector.irp.f

@@ -11,7 +11,7 @@
  double precision, allocatable :: delta(:)
 
  allocate(delta(N_det))
- delta(1:N_det) = dmc_delta_h(1:N_det)
+ delta (1:N_det) = dmc_delta_h(1:N_det) + dmc_delta_htc(1:N_det) 
 
  call dset_order(delta,psi_bilinear_matrix_order_reverse,N_det)