topic Solving Schroendinger equations with MKL in Intel® oneAPI Math Kernel Library

Solving Sgroendinger equations with MKL

woleakande — Mon, 18 Jan 2010 15:46:49 GMT

Hi there,

Please i need a Math Kernel Library function that can solve Sgroendinger euations or any quantum problem.

I used some inbuilt fotran 95 functions but now i want to try Math Kernel Library.

I will appreciate a simple sample code that can run on most compilers.

Thanks so much.

Solving Sgroendinger equations with MKL

Gennady_F_Intel — Mon, 18 Jan 2010 15:52:19 GMT

there are no Sgroendinger equations solvers currently.
can you elaborate more detail about "any quanttum problem"?

Solving Sgroendinger equations with MKL

woleakande — Mon, 18 Jan 2010 16:23:11 GMT

Actaully i meant Schroendinger equations.

If there are no functions now how then can MKL solve such problems.

Thanks.

Solving Sgroendinger equations with MKL

TimP — Mon, 18 Jan 2010 20:09:53 GMT

As you must know, if you can manage one of the common spellings of Schroedinger, your search engine will find commercial software already offered for the purpose. It seems a tall order for MKL to tackle that entire application area without any problem specification.

Solving Schroendinger equations with MKL

woleakande — Tue, 19 Jan 2010 10:19:06 GMT

I was in a hurry,that was why i made the mistake.I will try and edit the spelling,but meanwhile how can i solve quantum equations such as schroendinger ,harmonic oscillators,Laplace etc using MKL.

I some in Fortran 95 but I want now MKL as an added advantage.I will appreciate some sample codes.

Thanks

Solving Schroendinger equations with MKL

woleakande — Thu, 04 Feb 2010 13:11:03 GMT

Pls I want to know if I can call MKL from Fortran 95.That means is MKL in-biult in Fortran 95 and if not I can I call MKL from F95.

Thanks.

Solving Schroendinger equations with MKL

Vladimir_Koldakov__I — Fri, 05 Feb 2010 09:08:18 GMT

Hi woleakande,

You can call MKL procedures as they have Fortran 77 interface.

There are a set of Fortran interface files in the /include directory.

MKL release provides Fortran 95 .mod files and libraries for LAPACK and BLAS components, built with the Intel Fortran compiler.

To use other components (or compilers, because Fortran 95 binaries are compiler dependent) you should build .mod files at first or simply include the correspondent MKL include files into your code.

The full description of the MKL functionality you can find in the mklman document.

Using LAPACK95/BLAS95 is described also in the MKL User Guide document.

Examples in the /examples/lapack95 and blas95 directories could help you to start.

If not ask us for the help.

Thanks,
Vladimir

Solving Schroendinger equations with MKL

woleakande — Fri, 05 Feb 2010 13:31:13 GMT

Thanks for your reply,

Unfortunately I don't have an Intel Fortran Compiler.

Pls could you specify if all other fortran compilers has MKL in-built. I have seen some in-built mathematical libraries in my F95 compiler but am yet to see the MKL.

Thanks so much.

Solving Schroendinger equations with MKL

TimP — Fri, 05 Feb 2010 15:07:21 GMT

MKL works with MS compilers, and, on linux, with gnu-compatible compilers. Most linux OS provide a gnu-compiled lapack and blas library, and there are other pre-built libraries to work with most compilers, such as ACML.

Solving Schroendinger equations with MKL

Todd_R_Intel — Mon, 08 Feb 2010 19:37:01 GMT

Quoting woleakande

Unfortunately I don't have an Intel Fortran Compiler.

Pls could you specify if all other fortran compilers has MKL in-built. I have seen some in-built mathematical libraries in my F95 compiler but am yet to see the MKL.

There are benefits to using the Intel compiler professional editions which include Intel MKL. One of them is that the F95 interfaces are pre-built and ready to go. But if for some reason you do not use the Intel compiler you may still use the F95 interface source code that Vladimir mentions to build the F95 interface with your compiler that MKL supports. For a list of supported compilers, see the Intel MKL release notes.

Todd

Solving Schroendinger equations with MKL

Artem_V_Intel — Tue, 09 Feb 2010 10:53:33 GMT

Hi woleakande,

I would like to add one small comment. Intel Fortran Compiler Professional Edition for Linux is freely available for non-commercial purposes. This package contains built-in MKL. It can be downloaded here.

Thanks,

Artem

Solving Schroendinger equations with MKL

woleakande — Tue, 09 Feb 2010 13:43:36 GMT

I so much thank you.

Unfortunately i don't have linux.You guys are enjoying,you have many options to choose from.

The F95 i use is an abridged version(possibly a fake one) .Its one of the pyrated windows softwares. Am now trying to get geniue stuffs online.

Which ever way am trying to make do with what i have and imagine how the right thing would be.

I have solved so many infinite integrals with that F95 compiler but my intention is to get better.

When am done i will feed you back.

Thanks once more.

Solving Schroendinger equations with MKL

Artem_V_Intel — Tue, 09 Feb 2010 14:43:15 GMT

Hi woleakande,

Just for your information. Many of Linux distributions are avaliable for free online, for example Ubuntu Desktop 9.10.

Here is a useful Knowledge Base article that reads about installing Intel Compilers Professional Edition on the distribution like that.

Thanks,

Artem

Solving Sgroendinger equations with MKL

Raemon — Tue, 09 Feb 2010 20:37:11 GMT

There are many ways to solve the Schrdinger equation. It depends what kind of calculations you'd like to do.

Usually, when I encounter a physical problem, I will think if there is any numerical method I can use to solve the problem. (There is a bible: Numerical Recipe)

MKL offers many useful tools to help you tackle with your physical(quantum) problems. It does not provide any subroutine such as Schrdinger equation solver. There are many interesting problems in physics. Different kinds of physical problems usually need to be solved in different ways. With the aid of MKL you can "construct" a solver to solve any specific problem you'd like to solve in your way.

For example, if you want to find energy eigenvalues and eigenstates of a specific quantum system, all you have to do is to diagonalize your Hamiltonian. (You can use the diagonalization subroutine inside MKL)

(There is one reference: Fourier Grid Method)

In addition, there are some useful Schrdinger equation solvers. I recommend you this one: QPROP (designed for the study of atoms (or other spherical systems) in intense (laser) fields.)