From 9e443e3d2863bdc3621d1cbf7e72d5e41f391e06 Mon Sep 17 00:00:00 2001 From: Kirk Pearce Date: Thu, 1 Aug 2019 14:27:13 -0400 Subject: [PATCH 1/7] Update README.md --- README.md | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/README.md b/README.md index 961f618..75e6d96 100644 --- a/README.md +++ b/README.md @@ -56,3 +56,11 @@ Now you should see a directory called `ProgrammingProjects` inside you will find - [Project #13](https://github.com/CrawfordGroup/ProgrammingProjects/tree/master/Project%2313): the Davidson-Liu Algorithm: CIS - [Project #14](https://github.com/CrawfordGroup/ProgrammingProjects/tree/master/Project%2314): Excited Electronic States: EOM-CCSD (*In Preparation*) +# Possible Future Projects + - Some Future Projects + - SCF Analytic Energy Gradients + - MP2 Analytic Energy Gradients + - Integral-direct SCF + - Response properties: Hartree-Fock dipole-polarizabilities + - Response properties: CCSD dipole-polarizabilities + - Local MP2 From b24451a631ae954db358bbeda1d20ce642194049 Mon Sep 17 00:00:00 2001 From: Daniel Date: Mon, 13 Jul 2020 22:37:30 +0200 Subject: [PATCH 2/7] 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 Date: Mon, 13 Jul 2020 22:44:56 +0200 Subject: [PATCH 3/7] 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: -Off-diagonal: +Off-diagonal (add a negative sign): From 0089c39c1b74202f306a4ade3b20498eb42303f0 Mon Sep 17 00:00:00 2001 From: Daniel Date: Mon, 13 Jul 2020 22:47:30 +0200 Subject: [PATCH 4/7] 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 Date: Mon, 13 Jul 2020 22:49:34 +0200 Subject: [PATCH 5/7] 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 From bb985ee2fec09995bbd8cc44c6618aa7d16e9ad5 Mon Sep 17 00:00:00 2001 From: "T. Daniel Crawford" Date: Tue, 15 Sep 2020 10:36:04 -0400 Subject: [PATCH 6/7] Update README.md --- README.md | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) 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) From c2556254229a8142002c008609f77736ffab4ae8 Mon Sep 17 00:00:00 2001 From: "T. Daniel Crawford" Date: Fri, 1 Jan 2021 17:57:07 -0500 Subject: [PATCH 7/7] Fixing CIS singlet matrix in hint 2. -TDC --- Project#12/hints/hint2.md | 21 +++++++++++---------- 1 file changed, 11 insertions(+), 10 deletions(-) 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 + ```