| Port details on branch 2022Q2 |
- chemps2 Spin-adapted implementation of DMRG for ab initio quantum chemistry
- 1.8.12_4 science
 =0      1.8.12_4Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2017-11-23 05:58:58
- Last Update: 2023-12-12 19:03:50
- Commit Hash: ab17137
- License: GPLv2
- WWW:
- https://github.com/SebWouters/CheMPS2
- Description:
- CheMPS2 is a scientific library which contains a spin-adapted implementation
of the density matrix renormalization group (DMRG) for ab initio quantum
chemistry. This wavefunction method allows to obtain numerical accuracy in
active spaces beyond the capabilities of full configuration interaction (FCI),
and allows to extract the 2-, 3-, and 4-particle reduced density matrices
(2-, 3- and 4-RDM) of the active space.
For general active spaces up to 40 electrons in 40 orbitals can be handled with
DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals.
The 2-RDM of these active spaces can also be easily extracted, while the 3- and
4-RDM are limited to about 28 orbitals.
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- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- CheMPS2>0:science/chemps2
- To install the port:
- cd /usr/ports/science/chemps2/ && make install clean
- To add the package, run one of these commands:
- pkg install science/chemps2
- pkg install CheMPS2
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: CheMPS2
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1647013245
SHA256 (SebWouters-CheMPS2-v1.8.12_GH0.tar.gz) = eef1b92d74ac07fde58c043f64e8cac02b5400c209c44dcbb51641f86e0c7c83
SIZE (SebWouters-CheMPS2-v1.8.12_GH0.tar.gz) = 1250047
Packages (timestamps in pop-ups are UTC):
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- cmake : devel/cmake-core
- gfortran12 : lang/gcc12
- as : devel/binutils
- Runtime dependencies:
-
- gfortran12 : lang/gcc12
- Library dependencies:
-
- libhdf5.so : science/hdf5
- libsz.so : science/libaec
- libopenblas.so : math/openblas
- This port is required by:
- for Build
-
- science/openmolcas
Configuration Options:- No options to configure
- Options name:
- science_chemps2
- USES:
- blaslapack:openblas cmake fortran
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
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