pv should not be multiplied by 3 because it is not water

deepmodeling · Aug 6, 2024 · f64d7f3 · f64d7f3
1 parent e694f2c
commit f64d7f3
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/dpti/hti.py b/dpti/hti.py
@@ -1301,7 +1301,7 @@ def compute_task(
             v = npt_info["v"]
             v_err = npt_info["v_err"]
             unit_cvt = 1e5 * (1e-10**3) / pc.electron_volt
-            pv = p * v * unit_cvt * 3
+            pv = p * v * unit_cvt
             pv_err = p * v_err * unit_cvt * np.sqrt(3)
             print(f"# use pv from npt task: pv = {pv:.6e} pv_err = {pv_err:.6e}")
         elif npt is None and manual_pv is None:

diff --git a/dpti/hti_liq.py b/dpti/hti_liq.py
@@ -514,7 +514,7 @@ def compute_task(
             v = npt_info["v"]
             v_err = npt_info["v_err"]
             unit_cvt = 1e5 * (1e-10**3) / pc.electron_volt
-            pv = p * v * unit_cvt * 3
+            pv = p * v * unit_cvt
             pv_err = p * v_err * unit_cvt * np.sqrt(3)
             print(f"# use pv from npt task: pv = {pv:.6e} pv_err = {pv_err:.6e}")
         elif npt is None and manual_pv is None: