FT cleanup

examples/16-ft_afqmc/run_afqmc.py

@@ -0,0 +1,87 @@
+import json
+import numpy
+
+from ueg import UEG
+from ipie.config import MPI
+from ipie.addons.thermal.qmc.calc import build_thermal_afqmc_driver
+from ipie.analysis.extraction import extract_observable
+from ipie.analysis.autocorr import reblock_by_autocorr
+
+comm = MPI.COMM_WORLD
+
+verbose = False if (comm.rank != 0) else True
+
+# 1. Generate UEG integrals.
+ueg_opts = {
+            "nup": 1,
+            "ndown": 1,
+            "rs": 3,
+            "ecut": 0.5,
+            "thermal": True,
+            "write_integrals": True
+            }
+
+ueg = UEG(ueg_opts, verbose=verbose)
+
+if comm.rank == 0:
+    ueg.build(verbose=verbose)
+
+comm.barrier()
+
+# 2. Build thermal AFQMC driver.
+options = {
+            'trial': {
+                'name': 'one_body',
+                },
+
+            'walkers': {
+                'lowrank': False,
+                },
+
+            'qmc': {
+                'mu': 0.133579,
+                'beta': 10.,
+                'timestep': 0.5,
+                'nwalkers': 12 // comm.size,
+                'stack_size': 10,
+                'seed': 7,
+                'nblocks': 20,
+                },
+            }
+
+afqmc = build_thermal_afqmc_driver(
+            comm,
+            nelec=ueg.nelec,
+            hamiltonian_file='ueg_integrals.h5',
+            seed=7,
+            options=options,
+            verbosity=verbose
+        )
+
+if verbose:
+    print(f'\nThermal AFQMC options: \n{json.dumps(options, indent=4)}\n')
+    print(afqmc.params)  # Inspect the qmc options.
+
+# 3. Run thermal AFQMC calculation.
+afqmc.run(verbose=verbose)
+afqmc.finalise()
+afqmc.estimators.compute_estimators(afqmc.hamiltonian, afqmc.trial, afqmc.walkers)
+
+if comm.rank == 0:
+    energy_data = extract_observable(afqmc.estimators.filename, "energy")
+    number_data = extract_observable(afqmc.estimators.filename, "nav")
+
+    print(f'filename: {afqmc.estimators.filename}')
+    print(f'\nenergy_data: \n{energy_data}\n')
+    print(f'number_data: \n{number_data}\n')
+
+    y = energy_data["ETotal"]
+    y = y[1:]  # Discard first 1 block.
+    df = reblock_by_autocorr(y, verbose=verbose)
+    print(df)
+    print()
+
+    y = number_data["Nav"]
+    y = y[1:]  # Discard first 1 block.
+    df = reblock_by_autocorr(y, verbose=verbose)
+    print(df)