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: -Off-diagonal: +Off-diagonal (add a negative sign): 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 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 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 diff --git a/Project#12/hints/hint2.md b/Project#12/hints/hint2.md index f14b3fc..10c5901 100644 --- a/Project#12/hints/hint2.md +++ b/Project#12/hints/hint2.md @@ -2,14 +2,15 @@ Here is the CIS spin-adapted singlet matrix for the H2O STO-3G test c ``` 1 2 3 4 5 6 7 8 9 10 - 1 19.9585039 0.0000000 0.0074145 -0.0000000 -0.0000000 -0.0076611 0.0180084 -0.0000000 -0.0000000 0.0000000 - 2 0.0000000 20.0113341 -0.0000000 0.0089205 -0.0076611 -0.0000000 -0.0000000 0.0037402 0.0000000 -0.0000000 - 3 0.0074145 -0.0000000 1.0931793 0.0000000 -0.0000000 -0.0867137 0.0485372 -0.0000000 0.0000000 0.0000000 - 4 -0.0000000 0.0089205 0.0000000 1.1888405 -0.0867137 0.0000000 -0.0000000 -0.0183287 0.0000000 0.0000000 - 5 -0.0000000 -0.0076611 -0.0000000 -0.0867137 0.4757743 0.0000000 0.0000000 0.0615255 -0.0000000 0.0000000 - 6 -0.0076611 -0.0000000 -0.0867137 0.0000000 0.0000000 0.5527668 0.0615255 -0.0000000 0.0000000 -0.0000000 - 7 0.0180084 -0.0000000 0.0485372 -0.0000000 0.0000000 0.0615255 0.3703281 -0.0000000 0.0000000 -0.0000000 - 8 -0.0000000 0.0037402 -0.0000000 -0.0183287 0.0615255 -0.0000000 -0.0000000 0.4442931 -0.0000000 0.0000000 - 9 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.2872555 0.0000000 - 10 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.3659890 + 1 20.0108972 0.0000000 0.0270664 0.0000000 -0.0000000 -0.0192010 0.0215503 0.0000000 -0.0000000 0.0000000 + 2 0.0000000 20.0503777 0.0000000 0.0471272 -0.0015840 -0.0000000 -0.0000000 0.0262356 0.0000000 -0.0000000 + 3 0.0270664 0.0000000 1.2834848 -0.0000000 0.0000000 0.0510498 -0.0719668 0.0000000 -0.0000000 -0.0000000 + 4 0.0000000 0.0471272 -0.0000000 1.3244734 -0.0262007 0.0000000 0.0000000 0.0160485 0.0000000 0.0000000 + 5 -0.0000000 -0.0015840 0.0000000 -0.0262007 0.6257548 0.0000000 -0.0000000 -0.0467487 -0.0000000 -0.0000000 + 6 -0.0192010 -0.0000000 0.0510498 0.0000000 0.0000000 0.8716646 -0.1382612 -0.0000000 -0.0000000 -0.0000000 + 7 0.0215503 -0.0000000 -0.0719668 0.0000000 -0.0000000 -0.1382612 0.5614679 0.0000000 0.0000000 0.0000000 + 8 0.0000000 0.0262356 0.0000000 0.0160485 -0.0467487 -0.0000000 0.0000000 0.5861985 0.0000000 0.0000000 + 9 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.3564618 0.0000000 + 10 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.4160717 + ``` diff --git a/README.md b/README.md index 75e6d96..d2ad75d 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,3 @@ -# Underdevelopment - # C++ Programming Tutorial in Chemistry This tutorial is intended to touch on many, but certainly not all, of the fundamentals of C++ programming with an emphasis on quantum chemistry. Although I hope this section will get you started, it is not a substitute for a more complete reference manual. For more C++ language details, you may find the standard text by Josuttis [buy it](http://www.amazon.com/C-Standard-Library-Tutorial-Reference/dp/0201379260) useful or, for VT users, get it [on-line from the campus library](http://proquest.safaribooksonline.com/0201379260) or a decent on-line tutorial such as [this one](http://www.cplusplus.com/doc/tutorial/) or [this one](http://www.cprogramming.com/tutorial.html). @@ -26,7 +24,7 @@ git clone git@github.com:CrawfordGroup/ProgrammingProjects.git ``` Now you should see a directory called `ProgrammingProjects` inside you will find all of the files that you can see on github. -# The Fundamentals (Updated: 29 August 2014) +# The Fundamentals - [An Initial Example](https://github.com/CrawfordGroup/ProgrammingProjects/wiki/An-Initial-Example) - [What is a "Compilation"](https://github.com/CrawfordGroup/ProgrammingProjects/wiki/What-is-a-%22Compilation%22%3F) - [Code Comments](https://github.com/CrawfordGroup/ProgrammingProjects/wiki/Code-Comments)