BSD Portsscience/berkeleygw 4.0_4 FreeBSD
Scientific program aimed at the ab initio virtual experimentation
- System
- FreeBSD
- Repository
- FreeBSD ports
- Maintainer
- [email protected]
- License
- BSD3CLAUSE
- Categories
- science
- Package size
- 76286.9 KiB, 107338.5 KiB installed
Description
The BerkeleyGW package is a set of computer codes that calculates the quasiparticle properties and the optical responses of a large variety of materials from bulk periodic crystals to nanostructures such as slabs, wires and molecules. The package takes as input the mean-field results from various electronic structure codes such as the Kohn-Sham DFT eigenvalues and eigenvectors computed with PARATEC, Quantum ESPRESSO, SIESTA, PARSEC, Abinit, Octopus, or TBPW (aka EPM). The package consists of the three main component codes: * Epsilon computes the irreducible polarizability in the Random Phase Approximation and uses it to generate the dielectric matrix and its inverse. * Sigma computes the self-energy corrections to the DFT eigenenergies using the GW approximation of Hedin and Lundqvist, applying the first-principles methodology of Hybertsen and Louie within the generalized plasmon-pole model for the frequency-dependent dielectric matrix. * BSE solves the Bethe-Salpeter equation for correlated electron-hole excitations.
In the other systems
| System | Port | Version |
|---|---|---|
| FreeBSD | science/berkeleygw | 4.0_4 |
| DragonFly | science/berkeleygw | 4.0_2 |
| HardenedBSD | science/berkeleygw | 4.0_4 |
| GhostBSD | science/berkeleygw | 4.0_4 |
Install
Binary package:
pkg install BerkeleyGWFrom the ports tree:
cd /usr/ports/science/berkeleygw/ && make install cleanTo depend on this port in another port's Makefile:
RUN_DEPENDS= BerkeleyGW>0:science/berkeleygwPackages
The version each package repository carries. “-” means the repository builds no package of it, “n/a” that there is no such repository.
| Repository | aarch64 | amd64 | armv6 | armv7 | i386 |
|---|---|---|---|---|---|
| FreeBSD:14:latest | 4.0_4 | 4.0_4 | - | 4.0_2 | - |
| FreeBSD:14:quarterly | 4.0_4 | 4.0_4 | n/a | 4.0_2 | - |
| FreeBSD:15:latest | 4.0_4 | 4.0_4 | n/a | 4.0_2 | - |
| FreeBSD:15:quarterly | 4.0_4 | 4.0_4 | n/a | n/a | n/a |
| FreeBSD:16:latest | 4.0_4 | 4.0_4 | n/a | n/a | n/a |
| FreeBSD:16:quarterly | n/a | n/a | n/a | n/a | n/a |
Dependencies
As this port's Makefile names them.
Build 1
bash: shells/bash
Library 1
libfftw3.so: math/fftw3
Runtime 1
bash: shells/bash
The full lists below include those, and their dependencies in turn.
Build dependencies 18
Run dependencies 17
No port depends on this one.
Configuration
Options name: science_BerkeleyGW
| Option | Default | Description |
|---|---|---|
| EXAMPLES | off | Build and/or install examples |
- USES
- blaslapack:openblas gmake fortran:gfortran python shebangfix
- Service scripts
- none
Files
pkg-plist 433
- bin/EXX.py
- bin/abi2bgw.x
- bin/abi2bgw_nc_h5.py
- bin/absorption.real.x
- bin/average.py
- bin/bgw2para.real.x
- bin/bgw2sgw.x
- bin/bseascbin.real.x
- bin/bsebinasc.real.x
- bin/bsemat_check.real.x
- bin/bsemat_hdf5_upgrade.py
- bin/check_eig.x
- bin/common.py
- bin/convert.py
- bin/data-file2gsphere.py
- bin/data-file2kgrid.py
- bin/degeneracy_check.x
- bin/epm.x
- bin/epm2bgw.x
- bin/eps0sym.real.x
- bin/epsascbin.real.x
- bin/epsbinasc.real.x
- bin/epsilon.real.x
- bin/epsinvomega.real.x
- bin/epsmat_hdf5_merge.py
- bin/epsmat_merge.real.x
- bin/epsomega.real.x
- bin/eqp.py
- bin/eqp_convert.x
- bin/extract_patch.py
- bin/fix_occ.x
- bin/getbox.x
- bin/gsphere.py
- bin/icm.x
- bin/inteqp.real.x
- bin/kernel.real.x
- bin/kgrid.x
- bin/kptlist.pl
- bin/link.py
- bin/matrix.py
- bin/matter.py
- bin/mf_convert.x
- bin/mf_convert_wrapper.sh
- bin/nonlinearoptics.real.x
- bin/offdiag.real.x
- bin/parabands.real.x
- bin/ploteps.real.x
- bin/plotxct.real.x
- bin/print_version_info.x
- bin/printchi.real.x
- bin/qp_shifts.py
- bin/qptlist.pl
- bin/rho2cd.x
- bin/sapo.real.x
- bin/scGWtool.py
- bin/scissors2eqp.x
- bin/setup_subsampling_csi.x
- bin/setup_subsampling_nns.x
- bin/siesta2bgw.real.x
- bin/sig2wan.x
- bin/sigma.real.x
- bin/split_spin.real.x
- bin/split_up_dft_kpts.py
- bin/split_up_epsilon_pts.py
- bin/split_up_sigma_pts.py
- bin/sum_degenerate_excitons.py
- bin/summarize_eigenvectors.real.x
- bin/surface.x
- bin/test_evecs.real.x
- bin/unfold_sigma.py
- bin/update_bse.py
- bin/volume.py
- bin/wfn_dotproduct.x
- bin/wfn_rho_vxc_info.x
- bin/wfn_time_reversal.x
- bin/wfnmerge.x
- include/check_inversion_m.mod
- include/global_m.mod
- include/message_m.mod
- include/nrtype_m.mod
- include/os_m.mod
- include/peinfo_m.mod
- include/push_pop_m.mod
- include/scalapack_aux_m.mod
- include/sort_m.mod
- include/timing_m.mod
- include/typedefs_m.mod
- include/wfn_rho_vxc_io_m.mod
- lib/libBGW_wfn.a
- share/BerkeleyGW/testsuite/AlAs-DFT/ABINIT_dft.tgz
- share/BerkeleyGW/testsuite/AlAs-DFT/AlAs.test
- share/BerkeleyGW/testsuite/AlAs-DFT/abi2bgw_gridk.inp
- share/BerkeleyGW/testsuite/AlAs-DFT/abi2bgw_gridkq.inp
- share/BerkeleyGW/testsuite/AlAs-DFT/eps0mat_old2hdf5_hl.inp
- share/BerkeleyGW/testsuite/AlAs-DFT/eps0mat_old2hdf5_ra.inp
- share/BerkeleyGW/testsuite/AlAs-DFT/epsilon_gn.inp
- share/BerkeleyGW/testsuite/AlAs-DFT/epsilon_hl.inp
- share/BerkeleyGW/testsuite/AlAs-DFT/epsilon_ra.inp
- share/BerkeleyGW/testsuite/AlAs-DFT/epsmat_hl_old.tgz
- share/BerkeleyGW/testsuite/AlAs-DFT/epsmat_old2hdf5_hl.inp
The first 100 are listed.
distinfo 1
| File | Size | SHA256 |
|---|---|---|
| 22edl07muvhfnd900tnctsjjftbtcqc4.gz | 8.071574e+07 | 1a85b03b83b339056f65124bfa96832ca61152236d9bb1cb372e3040fc686a49 |
Master sites 1
- https://app.box.com/shared/static/
Commit history 0
No commits in the history this site was built from.