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Information for RPM CheMPS2-1.8.9-16.fc37.src.rpm

ID46575
NameCheMPS2
Version1.8.9
Release16.fc37
Epoch
Archsrc
SummaryA spin-adapted implementation of DMRG for ab initio quantum chemistry
DescriptionThe 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.
Build Time2023-01-21 12:30:28 GMT
Size1.21 MB
ba642ef2fc501a05633e930379ac5690
LicenseGPLv2+
Buildrootf37-build-side-32-misc-devel-129518-7500
Provides
CheMPS2 = 1.8.9-16.fc37
CheMPS2-debuginfo = 1.8.9-16.fc37
CheMPS2-debugsource = 1.8.9-16.fc37
CheMPS2-devel = 1.8.9-16.fc37
Obsoletes No Obsoletes
Conflicts No Conflicts
Requires
cmake
gcc-c++
hdf5-devel
pkgconfig(flexiblas)
rpmlib(CompressedFileNames) <= 3.0.4-1
rpmlib(FileDigests) <= 4.6.0-1
zlib-devel
Recommends No Recommends
Suggests No Suggests
Supplements No Supplements
Enhances No Enhances
Files
1 through 2 of 2
Name ascending sort Size
CheMPS2-1.8.9.tar.gz1.19 MB
CheMPS2.spec6.17 KB
Component of No Buildroots