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Flip sign of non-diagonal intertia tensor elements #26

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merged 4 commits into from
Jul 14, 2020
+13 −13
Merged

Flip sign of non-diagonal intertia tensor elements #26

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b24451a
Flip sign of non-diagonal intertia tensor elements
zyth0s Jul 13, 2020
cdca181
Definition of non-diag I needs minus sign
zyth0s Jul 13, 2020
0089c39
Propagate sign change of non-diag I
zyth0s Jul 13, 2020
128cb26
Propagate sign of non-diag I to output
zyth0s Jul 13, 2020
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2 changes: 1 addition & 1 deletion Project#01/README.md
View file
Original file line number Diff line number Diff line change
@@ -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">

10 changes: 5 additions & 5 deletions Project#01/hints/step7-solution.md
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Original file line number Diff line number Diff line change
@@ -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
10 changes: 5 additions & 5 deletions Project#01/hints/step8-solution.md
View file
Original file line number Diff line number Diff line change
@@ -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
4 changes: 2 additions & 2 deletions Project#01/output/acetaldehyde_out.txt
View file
Original file line number Diff line number Diff line change
@@ -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