From e72c34820462fdb05c47b85b179b78fa969675ac Mon Sep 17 00:00:00 2001
From: mkirsz <s1351949@sms.ed.ac.uk>
Date: Tue, 17 Dec 2024 09:11:46 +0000
Subject: [PATCH] units updated for printing
---
include/tadah/mlip/design_matrix/design_matrix.h | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/include/tadah/mlip/design_matrix/design_matrix.h b/include/tadah/mlip/design_matrix/design_matrix.h
index 0289b7a..2edf859 100644
--- a/include/tadah/mlip/design_matrix/design_matrix.h
+++ b/include/tadah/mlip/design_matrix/design_matrix.h
@@ -294,7 +294,7 @@ private:
if (stress) {
for (size_t j=0; j<6; ++j) {
s_std_dev[j] = svec.col(j).std_dev(svec.col(j).mean(), svec.col(j).size()-1);
- if (verbose) std::cout << "Stress standard deviation (eV): " << s_std_dev[j] << std::endl;
+ if (verbose) std::cout << "Stress standard deviation (eV/A^3): " << s_std_dev[j] << std::endl;
}
}
@@ -314,7 +314,7 @@ private:
// e_std_dev has units of energy
// f_std_dev has units of inverse distance
f_std_dev = fvec.std_dev(fvec.mean(),fvec.size()-1);
- if (verbose) std::cout << "Force standard deviation (1/A): " << f_std_dev << std::endl;
+ if (verbose) std::cout << "Force standard deviation (A^-1): " << f_std_dev << std::endl;
}
config.add("ESTDEV",e_std_dev);
--
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