From a8d3f7c8bdd52d0523a8aaf3be041cb566b4fa9d Mon Sep 17 00:00:00 2001
From: Bob Myhill <myhill.bob@gmail.com>
Date: Thu, 14 Nov 2024 17:08:27 +0000
Subject: [PATCH] added benchmark for Tsuchiya 2003

---
 misc/benchmarks/calibrant_benchmarks.py | 24 +++++++++++++++++++++---
 misc/ref/calibrant_benchmarks.py.out    |  8 ++++++--
 2 files changed, 27 insertions(+), 5 deletions(-)

diff --git a/misc/benchmarks/calibrant_benchmarks.py b/misc/benchmarks/calibrant_benchmarks.py
index 81390118..84c6dffb 100644
--- a/misc/benchmarks/calibrant_benchmarks.py
+++ b/misc/benchmarks/calibrant_benchmarks.py
@@ -71,11 +71,11 @@ def check_Anderson_1989():
     V = (1 - compression) * Au.params["V_0"]
     T = 300.0
     print(
-        f"Temperature: {T} K, Pressure: {Au.pressure(V, T)/1.e9:.2f} (reported to be 216.06 GPa)"
+        f"Temperature: {T} K, Pressure: {Au.pressure(V, T)/1.e9:.2f} GPa (reported to be 216.06 GPa)"
     )
     T = 3000.0
     print(
-        f"Temperature: {T} K, Pressure: {Au.pressure(V, T)/1.e9:.2f} (reported to be 222.44 GPa)"
+        f"Temperature: {T} K, Pressure: {Au.pressure(V, T)/1.e9:.2f} GPa (reported to be 222.44 GPa)"
     )
     print()
 
@@ -144,8 +144,26 @@ def check_Dorogokupets_Oganov_2007():
     print()
 
 
+def check_Tsuchiya_2003():
+    Au = calibrants.Tsuchiya_2003.Au()
+    name = str(Au).split(" ")[0][1:]
+    compression = 0.34
+    print(f"Checking {name} at compression {compression}...")
+    V = (1 - compression) * Au.params["V_0"]
+    T = 300.0
+    print(
+        f"Temperature: {T} K, Pressure: {Au.pressure(V, T)/1.e9:.2f} GPa (reported to be 229.56 GPa)"
+    )
+    T = 2500.0
+    print(
+        f"Temperature: {T} K, Pressure: {Au.pressure(V, T)/1.e9:.2f} GPa (reported to be 239.84 GPa)"
+    )
+    print()
+
+
 if __name__ == "__main__":
     check_Anderson_1989()
     check_Decker_1971()
     check_Dorogokupets_Oganov_2007()
-    check_figures()
+    check_Tsuchiya_2003()
+    check_figures()  # Checking Fei et al. (2007) Au and Pt, and Holmes 1989 (Pt)
diff --git a/misc/ref/calibrant_benchmarks.py.out b/misc/ref/calibrant_benchmarks.py.out
index 7a5c8516..d8bcb982 100644
--- a/misc/ref/calibrant_benchmarks.py.out
+++ b/misc/ref/calibrant_benchmarks.py.out
@@ -1,6 +1,6 @@
 Checking burnman.calibrants.Anderson_1989.Au at compression 0.34...
-Temperature: 300.0 K, Pressure: 216.06 (reported to be 216.06 GPa)
-Temperature: 3000.0 K, Pressure: 222.44 (reported to be 222.44 GPa)
+Temperature: 300.0 K, Pressure: 216.06 GPa (reported to be 216.06 GPa)
+Temperature: 3000.0 K, Pressure: 222.44 GPa (reported to be 222.44 GPa)
 
 Pressures from Decker 1971 calibrant vs. tabulated data in original paper (given in GPa)
 V=2.7013e-05 m^3/mol (standard state volume):
@@ -66,6 +66,10 @@ V=0.7*V0, P=301.53 GPa, T=298.15 K: 13.945 MPa difference
 V=0.7*V0, P=303.90 GPa, T=1000 K: 13.360 MPa difference
 V=0.7*V0, P=309.77 GPa, T=2000 K: 10.797 MPa difference
 
+Checking burnman.calibrants.Tsuchiya_2003.Au at compression 0.34...
+Temperature: 300.0 K, Pressure: 229.56 GPa (reported to be 229.56 GPa)
+Temperature: 2500.0 K, Pressure: 239.84 GPa (reported to be 239.84 GPa)
+
 Checking burnman.calibrants.Fei_2007.Au...
 Checking burnman.calibrants.Fei_2007.Pt...
 Checking burnman.calibrants.Holmes_1989.Pt...