Merge pull request #71 from issp-center-dev/temperatures

New option for generating temperature points as beta space

abics/sampling/mc_mpi.py

@@ -261,7 +261,7 @@ def __init__(
         self.write_node = write_node
         self.T2E = T2E
         self.E2T = 1.0 / T2E
-        self.kTs = [T2E * T for T in kTs]
+        self.kTs = np.array([T2E * T for T in kTs])
 
         ## mycalc.kT and mycalc.config should be set later
         myconfig = configs[0]

abics/sampling/pamc.py

@@ -98,7 +98,10 @@ def from_dict(cls, d):
             kTstart = d["kTstart"]
             kTend = d["kTend"]
             kTnum = d["kTnum"]
-            params.kTs = np.linspace(kTstart, kTend, kTnum)
+            if d.get("linspace_in_beta", False):
+                params.kTs = 1.0 / np.linspace(1.0 / kTstart, 1.0 / kTend, kTnum)
+            else:
+                params.kTs = np.linspace(kTstart, kTend, kTnum)
 
         if "nsteps_between_anneal" in d:
             params.nsteps = d["nsteps_between_anneal"] * kTnum

abics/sampling/rxmc.py

@@ -96,7 +96,10 @@ def from_dict(cls, d):
         else:
             kTstart = d["kTstart"]
             kTend = d["kTend"]
-            params.kTs = np.linspace(kTstart, kTend, params.nreplicas)
+            if d.get("linspace_in_beta", False):
+                params.kTs = 1.0 / np.linspace(1.0 / kTstart, 1.0 / kTend, params.nreplicas)
+            else:
+                params.kTs = np.linspace(kTstart, kTend, params.nreplicas)
         params.nsteps = d["nsteps"]
         params.RXtrial_frequency = d.get("RXtrial_frequency", 1)
         params.sample_frequency = d.get("sample_frequency", 1)

abics/sampling/simple_parallel.py

@@ -237,7 +237,7 @@ def __init__(
             kTs = [kTs] * self.procs
         self.T2E = T2E
         self.E2T = 1.0 / T2E
-        self.kTs = [T2E * T for T in kTs]
+        self.kTs = np.array([T2E * T for T in kTs])
         self.model = model
         self.nreplicas = len(configs)
         self.write_node = write_node

docs/sphinx/en/source/inputfiles/parameter_sampling.rst

@@ -39,6 +39,7 @@ Keywords
 
    - Specify temperature points by using ``kTs`` or ``kTstart``, ``kTend``, and ``kTnum`` (lineary spaced).
      If ``kTs`` is specified, the others will be ignored.
+   - Temperatures should be given in the unit of Kelvin.
 
    - ``kTs``
 
@@ -70,6 +71,15 @@ Keywords
        The number of temperature points.
        When ``sampler = "RXMC"``, the number of temperature points will equal to ``nreplicas``.
 
+    - ``linspace_in_beta``
+
+       **Format :** true or false
+
+       **Description :**
+       If true, temperature points are generated in the inverse temperature space with equal intervals.
+       If false, temperature points are generated in the temperature space with equal intervals.
+       Default value = false.
+
 - About replica 
 
     - ``nprocs_per_replica``

docs/sphinx/ja/source/inputfiles/parameter_sampling.rst

@@ -40,6 +40,7 @@
 
     - 温度点は ``kTs`` を用いて陽に指定するか、 ``kTstart`` と ``kTend`` とを用いて等間隔に自動生成するかのどちらかで指定します。
       両方指定した場合、 ``kTs`` が優先されます.
+    - 温度はケルビンを単位とした絶対温度で指定します.
 
     -  ``kTs``
 
@@ -70,7 +71,16 @@
        **説明 :**
        温度点の数.
        ``sampler = "PAMC"`` のときに使用.
-       ``sampler = "RXMC"`` のときは、 レプリカ数 ``nreplicas`` と同じ値になります.
+       ``sampler = "RXMC"`` のときは、 レプリカ数 ``nreplicas`` が温度点の数になります.
+
+    - ``linspace_in_beta``
+
+       **形式 :** true or false
+
+       **説明 :**
+       true の場合、温度点を生成する時に、逆温度空間で等間隔に生成します.
+       false の場合、温度空間で等間隔に生成します.
+       デフォルト値 = false.
 
 
 - レプリカに関する指定