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Code Issues Releases Wiki Activity

Dressing with HTC

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This commit is contained in:
Anthony Scemama 2022-02-04 12:07:03 +01:00
parent 44ef244fc0
commit c77ac2598f
3 changed files with 18 additions and 6 deletions
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6
devel/dmc_dress/EZFIO.cfg
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@ -4,3 +4,9 @@ doc: Dressing matrix obtained from DMC
size: (determinants.n_det) size: (determinants.n_det)
interface: ezfio, provider interface: ezfio, provider
[dmc_delta_htc]
type: double precision
doc: Dressing matrix obtained from H_TC
size: (determinants.n_det)
interface: ezfio, provider

16
devel/dmc_dress/dress.py
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@ -12,21 +12,26 @@ sys.path.insert(0,QP_PATH)
from ezfio import ezfio from ezfio import ezfio
def read_hamiltonian(inp): 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 inside = None
h = [] h = []
s = [] s = []
norm = None norm = None
for line in text.splitlines(): for line in text.splitlines():
line = str(line) line = line.decode("utf-8")
print (line) if line == "":
continue
if "Psi_norm :" in line: if "Psi_norm :" in line:
norm = float(line.split()[3]) norm = float(line.split()[2])
if "]" in line: if "]" in line:
inside = None inside = None
if inside == "H": if inside == "H":
data = line.split() 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: elif "Ci_dress" in line:
inside = "H" inside = "H"
h = np.array(h)/norm h = np.array(h)/norm
@ -38,3 +43,4 @@ h = read_hamiltonian(sys.argv[1])
ezfio.set_file(sys.argv[1]) ezfio.set_file(sys.argv[1])
ezfio.set_dmc_dress_dmc_delta_h(h) ezfio.set_dmc_dress_dmc_delta_h(h)
print(h) print(h)

2
devel/dmc_dress/dressing_vector.irp.f
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@ -11,7 +11,7 @@
double precision, allocatable :: delta(:) double precision, allocatable :: delta(:)
allocate(delta(N_det)) 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) call dset_order(delta,psi_bilinear_matrix_order_reverse,N_det)