How To Install CheMPS2 on Fedora 34

CheMPS2 is A spin-adapted implementation of DMRG for ab initio quantum chemistry A spin-adapted implementation of DMRG for ab initio quantum chemistry

Introduction

In this tutorial we learn how to install CheMPS2 on Fedora 34.

What is `CheMPS2`

The CheMPS2 library provides a free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This method allows to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction. For the input Hamiltonian and targeted symmetry sector, the library performs successive DMRG sweeps according to a user-defined convergence scheme. As output, the library returns the minimal encountered energy as well as the 2-RDM of the active space. The latter allows to calculate various properties, as well as the gradient and Hessian for orbital rotations or nuclear displacements. CheMPS2 1.8.9 11.fc34 x86_64 549 k CheMPS2-1.8.9-11.fc34.src.rpm fedora A spin-adapted implementation of DMRG for ab initio quantum chemistry https GPLv2+ The CheMPS2 library provides a free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This method allows to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction. For the input Hamiltonian and targeted symmetry sector, the library performs successive DMRG sweeps according to a user-defined convergence scheme. As output, the library returns the minimal encountered energy as well as the 2-RDM of the active space. The latter allows to calculate various properties, as well as the gradient and Hessian for orbital rotations or nuclear displacements.

We can use yum or dnf to install CheMPS2 on Fedora 34. In this tutorial we discuss both methods but you only need to choose one of method to install CheMPS2.

Install CheMPS2 on Fedora 34 Using dnf

Update yum database with dnf using the following command.

sudo dnf makecache --refresh

The output should look something like this:

Fedora 34 - x86_64                               20 kB/s | 6.6 kB     00:00
Fedora 34 openh264 (From Cisco) - x86_64        1.4 kB/s | 989  B     00:00
Fedora Modular 34 - x86_64                       68 kB/s | 6.5 kB     00:00
Fedora 34 - x86_64 - Updates                    3.5 kB/s | 6.2 kB     00:01
Fedora Modular 34 - x86_64 - Updates             17 kB/s | 5.9 kB     00:00
Metadata cache created.

After updating yum database, We can install CheMPS2 using dnf by running the following command:

sudo dnf -y install CheMPS2

Install CheMPS2 on Fedora 34 Using yum

Update yum database with yum using the following command.

sudo yum makecache --refresh

The output should look something like this:

Fedora 34 - x86_64                               20 kB/s | 6.6 kB     00:00
Fedora 34 openh264 (From Cisco) - x86_64        1.4 kB/s | 989  B     00:00
Fedora Modular 34 - x86_64                       68 kB/s | 6.5 kB     00:00
Fedora 34 - x86_64 - Updates                    3.5 kB/s | 6.2 kB     00:01
Fedora Modular 34 - x86_64 - Updates             17 kB/s | 5.9 kB     00:00
Metadata cache created.

After updating yum database, We can install CheMPS2 using yum by running the following command:

sudo yum -y install CheMPS2

How To Uninstall CheMPS2 on Fedora 34

To uninstall only the CheMPS2 package we can use the following command:

sudo dnf remove CheMPS2

CheMPS2 Package Contents on Fedora 34

/usr/bin/chemps2
/usr/lib/.build-id
/usr/lib/.build-id/2d
/usr/lib/.build-id/2d/7b2e32dd4c566d781c8317c18f5fb756e9c9f6
/usr/lib/.build-id/4a
/usr/lib/.build-id/4a/84848e600ddcce73c96d4dba79d71aec60357e
/usr/lib64/libchemps2.so.3
/usr/share/doc/CheMPS2
/usr/share/doc/CheMPS2/CHANGELOG.md
/usr/share/doc/CheMPS2/FILES.md
/usr/share/doc/CheMPS2/README.md
/usr/share/licenses/CheMPS2
/usr/share/licenses/CheMPS2/LICENSE
/usr/share/man/man1/chemps2.1.gz
/usr/bin/chemps2
/usr/lib/.build-id
/usr/lib/.build-id/7e
/usr/lib/.build-id/7e/32da1d94133d1b3df0e9fa2b3b7d8e8132c177
/usr/lib/.build-id/ca
/usr/lib/.build-id/ca/2d39b1b7cb99f630c3a4c9bed46def94bf1d9d
/usr/lib/libchemps2.so.3
/usr/share/doc/CheMPS2
/usr/share/doc/CheMPS2/CHANGELOG.md
/usr/share/doc/CheMPS2/FILES.md
/usr/share/doc/CheMPS2/README.md
/usr/share/licenses/CheMPS2
/usr/share/licenses/CheMPS2/LICENSE
/usr/share/man/man1/chemps2.1.gz

References

[CheMPS2 website](https://github.com/SebWouters/CheMPS2 https://github.com/SebWouters/CheMPS2)

Summary

In this tutorial we learn how to install CheMPS2 on Fedora 34 using yum and dnf.