Hi Eric,
A colleague showed me this library this morning:
http://mint.sbg.ac.at/HIntLib/
I saw that you were trying out different integration techniques, and
thought this might be useful, though I’ve forgotten if you use
numerical or analytical techniques.
As Avogadro grows, we may start seeing other needs for numerical
integration (e.g. some of us at UB are kicking around the idea of
writing a simple HF code as an educational extension). If there’s
something useful in here for QTAIM, we could wrap some of the more
useful routines from this library and they’ll be ready if anyone else
needs them.
Dave
On Nov 5, 2010, at 11:58 AM, David Lonie wrote:
Hi Eric,
A colleague showed me this library this morning:
http://mint.sbg.ac.at/HIntLib/
I saw that you were trying out different integration techniques, and
thought this might be useful, though I’ve forgotten if you use
numerical or analytical techniques.
As Avogadro grows, we may start seeing other needs for numerical
integration (e.g. some of us at UB are kicking around the idea of
writing a simple HF code as an educational extension). If there’s
something useful in here for QTAIM, we could wrap some of the more
useful routines from this library and they’ll be ready if anyone else
needs them.
Dave
Hi Dave,
Yes, I am definitely interested in HIntLib. The code of Steven Johnson (cubature) that I have in the Avogadro code now is heavily based on HIntLib but written in C. I used (numerical) cubature because I did not want to add any new libraries or other dependencies. For now, I am interested in the 1D, 2D, and 3D integrals, and if there are periodic boundaries, that would be awesome, too.
Eric
On Nov 5, 2010, at 11:58 AM, David Lonie wrote:
Hi Eric,
A colleague showed me this library this morning:
http://mint.sbg.ac.at/HIntLib/
I saw that you were trying out different integration techniques, and
thought this might be useful, though I’ve forgotten if you use
numerical or analytical techniques.
As Avogadro grows, we may start seeing other needs for numerical
integration (e.g. some of us at UB are kicking around the idea of
writing a simple HF code as an educational extension). If there’s
something useful in here for QTAIM, we could wrap some of the more
useful routines from this library and they’ll be ready if anyone else
needs them.
Dave
Hi Dave,
Yes, I am definitely interested in HIntLib. The code of Steven Johnson (cubature) that I have in the Avogadro code now is heavily based on HIntLib but written in C. I used (numerical) cubature because I did not want to add any new libraries or other dependencies. For now, I am interested in the 1D, 2D, and 3D integrals, and if there are periodic boundaries, that would be awesome, too.
Eric
P.S. Sorry if this is a duplicate.
(e.g. some of us at UB are kicking around the idea of writing a simple HF code as an educational extension).
I don’t know if the idea of HF is for the sake of seeing Hartree-Fock in action in detail.
I will, however, point out that I’m working with a professor at Carnegie Mellon to open source an in-house INDO semiempirical code. The main problem right now is that it uses ARPACK++ and I need to find time to port it to use Trilinos for the sparse matrix solver. Fortunately, they wrote an abstract Matrix class for their own code, so I think I can do it whenever I find the time.
Volunteers who’d like to see QM directly integrated into Avogadro are welcome!
Cheers,
-Geoff
On Sun, Nov 07, 2010 at 11:54:13AM -0500, Geoffrey Hutchison wrote:
(e.g. some of us at UB are kicking around the idea of writing a
simple HF code as an educational extension).
I don’t know if the idea of HF is for the sake of seeing Hartree-Fock
in action in detail.
I will, however, point out that I’m working with a professor at
Carnegie Mellon to open source an in-house INDO semiempirical code.
The main problem right now is that it uses ARPACK++ and I need to find
time to port it to use Trilinos for the sparse matrix solver.
Fortunately, they wrote an abstract Matrix class for their own code,
so I think I can do it whenever I find the time.
Volunteers who’d like to see QM directly integrated into Avogadro are welcome!
There’s also libint from E. Valeev (which is used in psi3, mpqc and
cp2k at least):
http://www.files.chem.vt.edu/chem-dept/valeev/software/libint/libint.html
But I am not sure how appropriate this would be for avogadro as I
haven’t taken a look at the code yet.
Michael