Add dress.py

devel/dmc_dress/dress.py

@@ -0,0 +1,40 @@
+#!/usr/bin/env python
+
+import numpy as np
+import subprocess
+import sys
+import os
+
+QP_PATH=os.environ["QP_ROOT"]+"/external/ezfio/Python/"
+
+sys.path.insert(0,QP_PATH)
+
+from ezfio import ezfio
+
+def read_hamiltonian(inp):
+    text = subprocess.run(["qmcchem", "result", inp], capture_output=True).stdout
+    inside = None
+    h = []
+    s = []
+    norm = None
+    for line in text.splitlines():
+       line = str(line)
+       print (line)
+       if "Psi_norm :" in line:
+           norm = float(line.split()[3])
+       if "]" in line:
+           inside = None
+       if inside == "H":
+          data = line.split()
+          h.append(float(data[3]))
+       elif "Ci_dress" in line:
+           inside = "H"
+    h = np.array(h)/norm
+
+    return h
+
+
+h = read_hamiltonian(sys.argv[1])
+ezfio.set_file(sys.argv[1])
+ezfio.set_dmc_dress_dmc_delta_h(h)
+print(h)