From 4e8e865d6068f1f5b9a4268797c5f715b4960d2c Mon Sep 17 00:00:00 2001
From: Yuichi Motoyama <y-motoyama@issp.u-tokyo.ac.jp>
Date: Tue, 22 Oct 2024 11:22:59 +0900
Subject: [PATCH] output temperature in Kelvin (revert to old behavior)

---
 abics/sampling/pamc.py               |  5 +++--
 abics/sampling/rxmc.py               | 12 +++++++-----
 abics/sampling/simple_parallel.py    |  6 ++++--
 abics/scripts/postproc_dft_latgas.py |  4 ++++
 4 files changed, 18 insertions(+), 9 deletions(-)

diff --git a/abics/sampling/pamc.py b/abics/sampling/pamc.py
index 42dd800a..0b351bf6 100644
--- a/abics/sampling/pamc.py
+++ b/abics/sampling/pamc.py
@@ -433,6 +433,7 @@ def postproc(
     obsnames,
     isamples_offsets,
     comm,
+    E2T:float=1.0,
 ):
     procs = comm.Get_size()
     rank = comm.Get_rank()
@@ -505,7 +506,7 @@ def postproc(
                 f.write(f"# $7: ERROR of <{oname}^2> - <{oname}>^2\n")
 
                 for iT in range(nT):
-                    f.write(f"{kTs[iT]}")
+                    f.write(f"{E2T*kTs[iT]}")
                     for j in range(3):
                         f.write(f" {o_mean[iT, 3*iobs+j]} {o_err[iT, 3*iobs+j]}")
                     f.write("\n")
@@ -523,5 +524,5 @@ def postproc(
             for i, (dlz, dlz_e) in enumerate(zip(dlogZ, dlogZ_err)):
                 F += dlz
                 dF += dlz_e
-                f.write(f"{kTs[i]} {F} {dF} {dlz} {dlz_e}\n")
+                f.write(f"{E2T*kTs[i]} {F} {dF} {dlz} {dlz_e}\n")
     comm.Barrier()
diff --git a/abics/sampling/rxmc.py b/abics/sampling/rxmc.py
index 72208f03..cb77a8f0 100644
--- a/abics/sampling/rxmc.py
+++ b/abics/sampling/rxmc.py
@@ -427,7 +427,9 @@ def jackknife(X: np.ndarray) -> np.ndarray:
 
 
 def postproc(obs_save, Trank_hist, kT_hist, kTs, comm,
-             obsnames, throw_out: int | float):
+             obsnames, throw_out: int | float,
+             E2T: float = 1.0,
+             ):
     assert throw_out >= 0
     rank = comm.Get_rank()
     nT = comm.Get_size()
@@ -527,17 +529,17 @@ def postproc(obs_save, Trank_hist, kT_hist, kTs, comm,
             F = 0.0
             dF = 0.0
             if kTs[0] <= kTs[-1]:
-                f.write(f"{kTs[-1]} {F} {dF} {0.0} {0.0}\n")
+                f.write(f"{E2T*kTs[-1]} {F} {dF} {0.0} {0.0}\n")
                 for iT in np.arange(1, nT)[::-1]:
                     dlz, dlz_e = dlogz[iT]
                     F += dlz
                     dF += dlz_e
-                    f.write(f"{kTs[iT-1]} {F} {dF} {dlz} {dlz_e}\n")
+                    f.write(f"{E2T*kTs[iT-1]} {F} {dF} {dlz} {dlz_e}\n")
             else:
-                f.write(f"{kTs[0]} {F} {dF} {0.0} {0.0}\n")
+                f.write(f"{E2T*kTs[0]} {F} {dF} {0.0} {0.0}\n")
                 for iT in np.arange(0, nT - 1):
                     dlz, dlz_e = dlogz[iT]
                     F += dlz
                     dF += dlz_e
-                    f.write(f"{kTs[iT+1]} {F} {dF} {dlz} {dlz_e}\n")
+                    f.write(f"{E2T*kTs[iT+1]} {F} {dF} {dlz} {dlz_e}\n")
     comm.Barrier()
diff --git a/abics/sampling/simple_parallel.py b/abics/sampling/simple_parallel.py
index 024a5637..0eb67c20 100644
--- a/abics/sampling/simple_parallel.py
+++ b/abics/sampling/simple_parallel.py
@@ -415,7 +415,9 @@ def __init__(
 
 
 def postproc(obs_save, kTs, comm,
-             obsnames, throw_out: int | float):
+             obsnames, throw_out: int | float,
+             E2T: float = 1.0,
+             ):
     assert throw_out >= 0
     rank = comm.Get_rank()
     nT = comm.Get_size()
@@ -456,7 +458,7 @@ def postproc(obs_save, kTs, comm,
                 f.write(f"# $6: <{oname}^2> - <{oname}>^2\n")
                 f.write(f"# $7: ERROR of <{oname}^2> - <{oname}>^2\n")
                 for iT in range(nT):
-                    f.write(f"{kTs[iT]}")
+                    f.write(f"{E2T*kTs[iT]}")
                     for itype in range(ntype):
                         f.write(f" {obs_all[iT, itype, iobs]}")
                     f.write("\n")
diff --git a/abics/scripts/postproc_dft_latgas.py b/abics/scripts/postproc_dft_latgas.py
index cda40cd7..109df8e4 100644
--- a/abics/scripts/postproc_dft_latgas.py
+++ b/abics/scripts/postproc_dft_latgas.py
@@ -387,6 +387,7 @@ def postproc_dft_latgas(params_root: MutableMapping):
             comm=comm,
             obsnames=obsnames,
             throw_out=throw_out,
+            E2T=1.0/kB,
         )
 
     elif sampler_type == "PAMC":
@@ -410,6 +411,7 @@ def postproc_dft_latgas(params_root: MutableMapping):
             obsnames=obsnames,
             isamples_offsets=isamples_offsets,
             comm=comm,
+            E2T=1.0/kB,
         )
 
     elif sampler_type == "parallelRand":
@@ -420,6 +422,7 @@ def postproc_dft_latgas(params_root: MutableMapping):
             comm=comm,
             obsnames=obsnames,
             throw_out=throw_out,
+            E2T=1.0/kB,
         )
 
     elif sampler_type == "parallelMC":
@@ -430,6 +433,7 @@ def postproc_dft_latgas(params_root: MutableMapping):
             comm=comm,
             obsnames=obsnames,
             throw_out=throw_out,
+            E2T=1.0/kB,
         )
     logger.info("--Sampling completed sucessfully.")
     logger.info("Exiting normally on {}\n".format(datetime.datetime.now()))