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Dressing with HTC
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@ -4,3 +4,9 @@ doc: Dressing matrix obtained from DMC
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size: (determinants.n_det)
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interface: ezfio, provider
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[dmc_delta_htc]
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type: double precision
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doc: Dressing matrix obtained from H_TC
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size: (determinants.n_det)
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interface: ezfio, provider
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@ -12,21 +12,26 @@ sys.path.insert(0,QP_PATH)
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from ezfio import ezfio
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def read_hamiltonian(inp):
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text = subprocess.run(["qmcchem", "result", inp], capture_output=True).stdout
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# text = subprocess.run(["qmcchem", "result", inp], capture_output=True).stdout
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text = subprocess.run(["cat", "OUT"], capture_output=True).stdout
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inside = None
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h = []
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s = []
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norm = None
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for line in text.splitlines():
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line = str(line)
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print (line)
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line = line.decode("utf-8")
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if line == "":
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continue
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if "Psi_norm :" in line:
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norm = float(line.split()[3])
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norm = float(line.split()[2])
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if "]" in line:
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inside = None
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if inside == "H":
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data = line.split()
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h.append(float(data[3]))
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# h.append(float(data[2])) #ave
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h.append(max(float(data[2]) - float(data[4]),0.)) #diff
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# if float(data[2]) - float(data[4])>0.: h.append(float(data[2]))
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# else: h.append(0.)
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elif "Ci_dress" in line:
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inside = "H"
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h = np.array(h)/norm
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@ -38,3 +43,4 @@ h = read_hamiltonian(sys.argv[1])
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ezfio.set_file(sys.argv[1])
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ezfio.set_dmc_dress_dmc_delta_h(h)
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print(h)
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@ -11,7 +11,7 @@
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double precision, allocatable :: delta(:)
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allocate(delta(N_det))
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delta(1:N_det) = dmc_delta_h(1:N_det)
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delta (1:N_det) = dmc_delta_h(1:N_det) + dmc_delta_htc(1:N_det)
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call dset_order(delta,psi_bilinear_matrix_order_reverse,N_det)
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