From b24451a631ae954db358bbeda1d20ce642194049 Mon Sep 17 00:00:00 2001
From: Daniel <zyth0s@users.noreply.github.com>
Date: Mon, 13 Jul 2020 22:37:30 +0200
Subject: [PATCH 1/4] Flip sign of non-diagonal intertia tensor elements
A minus sign for non-diagonal elements was missing.
---
Project#01/hints/step8-solution.md | 10 +++++-----
1 file changed, 5 insertions(+), 5 deletions(-)
diff --git a/Project#01/hints/step8-solution.md b/Project#01/hints/step8-solution.md
index 32a9ea8..f85cabf 100644
--- a/Project#01/hints/step8-solution.md
+++ b/Project#01/hints/step8-solution.md
@@ -94,9 +94,9 @@ int main()
I(0,0) += mi * (mol.geom[i][1]*mol.geom[i][1] + mol.geom[i][2]*mol.geom[i][2]);
I(1,1) += mi * (mol.geom[i][0]*mol.geom[i][0] + mol.geom[i][2]*mol.geom[i][2]);
I(2,2) += mi * (mol.geom[i][0]*mol.geom[i][0] + mol.geom[i][1]*mol.geom[i][1]);
- I(0,1) += mi * mol.geom[i][0]*mol.geom[i][1];
- I(0,2) += mi * mol.geom[i][0]*mol.geom[i][2];
- I(1,2) += mi * mol.geom[i][1]*mol.geom[i][2];
+ I(0,1) -= mi * mol.geom[i][0]*mol.geom[i][1];
+ I(0,2) -= mi * mol.geom[i][0]*mol.geom[i][2];
+ I(1,2) -= mi * mol.geom[i][1]*mol.geom[i][2];
}
I(1,0) = I(0,1);
@@ -229,9 +229,9 @@ Torsional angles:
Molecular center of mass: 0.64494926 0.00000000 2.31663792
Moment of inertia tensor (amu bohr^2):
- 156.154091561645 0.000000000000 52.855584120568
+ 156.154091561645 0.000000000000 -52.855584120568
0.000000000000 199.371126996236 0.000000000000
- 52.855584120568 0.000000000000 54.459548882464
+ -52.855584120568 0.000000000000 54.459548882464
Principal moments of inertia (amu * bohr^2):
31.964078 178.649562 199.371127
From cdca18174fd35ca896dcf6525a4455d25fc2f6e0 Mon Sep 17 00:00:00 2001
From: Daniel <zyth0s@users.noreply.github.com>
Date: Mon, 13 Jul 2020 22:44:56 +0200
Subject: [PATCH 2/4] Definition of non-diag I needs minus sign
---
Project#01/README.md | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/Project#01/README.md b/Project#01/README.md
index 946ff71..b6a1d47 100644
--- a/Project#01/README.md
+++ b/Project#01/README.md
@@ -97,7 +97,7 @@ Diagonal:
<img src="./figures/inertia-diag.png" width="750">
-Off-diagonal:
+Off-diagonal (add a negative sign):
<img src="./figures/inertia-off-diag.png" width="600">
From 0089c39c1b74202f306a4ade3b20498eb42303f0 Mon Sep 17 00:00:00 2001
From: Daniel <zyth0s@users.noreply.github.com>
Date: Mon, 13 Jul 2020 22:47:30 +0200
Subject: [PATCH 3/4] Propagate sign change of non-diag I
---
Project#01/hints/step7-solution.md | 10 +++++-----
1 file changed, 5 insertions(+), 5 deletions(-)
diff --git a/Project#01/hints/step7-solution.md b/Project#01/hints/step7-solution.md
index 4f9515a..babca70 100644
--- a/Project#01/hints/step7-solution.md
+++ b/Project#01/hints/step7-solution.md
@@ -94,9 +94,9 @@ int main()
I(0,0) += mi * (mol.geom[i][1]*mol.geom[i][1] + mol.geom[i][2]*mol.geom[i][2]);
I(1,1) += mi * (mol.geom[i][0]*mol.geom[i][0] + mol.geom[i][2]*mol.geom[i][2]);
I(2,2) += mi * (mol.geom[i][0]*mol.geom[i][0] + mol.geom[i][1]*mol.geom[i][1]);
- I(0,1) += mi * mol.geom[i][0]*mol.geom[i][1];
- I(0,2) += mi * mol.geom[i][0]*mol.geom[i][2];
- I(1,2) += mi * mol.geom[i][1]*mol.geom[i][2];
+ I(0,1) -= mi * mol.geom[i][0]*mol.geom[i][1];
+ I(0,2) -= mi * mol.geom[i][0]*mol.geom[i][2];
+ I(1,2) -= mi * mol.geom[i][1]*mol.geom[i][2];
}
I(1,0) = I(0,1);
@@ -215,9 +215,9 @@ Torsional angles:
Molecular center of mass: 0.64494926 0.00000000 2.31663792
Moment of inertia tensor (amu bohr^2):
- 156.154091561645 0.000000000000 52.855584120568
+ 156.154091561645 0.000000000000 -52.855584120568
0.000000000000 199.371126996236 0.000000000000
- 52.855584120568 0.000000000000 54.459548882464
+ -52.855584120568 0.000000000000 54.459548882464
Principal moments of inertia (amu * bohr^2):
31.964078 178.649562 199.371127
From 128cb2689c960eb61f4754aeffcd0313a8453211 Mon Sep 17 00:00:00 2001
From: Daniel <zyth0s@users.noreply.github.com>
Date: Mon, 13 Jul 2020 22:49:34 +0200
Subject: [PATCH 4/4] Propagate sign of non-diag I to output
---
Project#01/output/acetaldehyde_out.txt | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/Project#01/output/acetaldehyde_out.txt b/Project#01/output/acetaldehyde_out.txt
index c5916c0..8ef02f9 100644
--- a/Project#01/output/acetaldehyde_out.txt
+++ b/Project#01/output/acetaldehyde_out.txt
@@ -77,9 +77,9 @@ Moment of inertia tensor:
1 2 3
- 1 156.1540916 0.0000000 52.8555841
+ 1 156.1540916 0.0000000 -52.8555841
2 0.0000000 199.3711270 0.0000000
- 3 52.8555841 0.0000000 54.4595489
+ 3 -52.8555841 0.0000000 54.4595489
Principal moments of inertia (amu * bohr^2):
31.964078 178.649562 199.371127