votca/xtp: v2021-rc.1
G0W0 rpa energies are fixed in BSE (#383) Hqp part of BSE can be separate from QP range (#388) Fixed Cuda implementation (#391) Plain, linear, and Anderson mixing in evGW Use a general syntax to represent all QMPackages input (#318) Remove support for both Gaussian and NWChem (#318) Fixed executable...
Main Authors: | , , , , , , , , , , , , , , , , , , , , |
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Format: | Software |
Language: | unknown |
Published: |
2021
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Subjects: | |
Online Access: | https://zenodo.org/record/4444197 https://doi.org/10.5281/zenodo.4444197 |
Summary: | G0W0 rpa energies are fixed in BSE (#383) Hqp part of BSE can be separate from QP range (#388) Fixed Cuda implementation (#391) Plain, linear, and Anderson mixing in evGW Use a general syntax to represent all QMPackages input (#318) Remove support for both Gaussian and NWChem (#318) Fixed executable path check (#400) Usage of offdiagonal elements of Hqp in BSE optional, default: with offdiagonals (#402) refactored MO reordering of external QMPackages (#406) Add defaults to XML (#319, #413) fix build with gcc-10 (#422, #424) Add name command line argument (#426) fix usage of PROJECT_SOURCE_DIR in cmake (#431) check that temperature is positive for KMC (#432) document cmake options and packages (#434) remove long gone MKL option for gitlab-ci (#435) add documentation using Sphinx (#433, #615) add kokkos-based Ewald solver (#444, #446, #485) allow multiple choices for the calculator options (#442, #445) move bsecoupling defaults to xml (#451) address missing includes (#452) fix readjobfiles path (#453) standardising include order and style in header files (#448) changed to OpenMP reductions instead of hand crafted solutions (#466, #471, #493) switch to GitHub Actions as CI (#467, #474, #477, #482, #500, #502, #518, #549, #637) move tutorial to its own repo (#450) removed share/packages folder (#475) copy orca *.gbw files in eqm (#472) improve mkl support (#479) add def2-tzvp, def2-tzvpp, def2-qzvp, def2-qzvpp for Rb,I,Ag,Xe (#480) create a map between orca and libxc functional names (#461) fix path to share/data (#486, #487) remove special XML symbols (#488) standardize includes in src files (#462) add cmake exported target (#489) update codacy badge (#490) add mkl builds to CI (#496) convert markdown to rst (#497) enable CXX only in CMake (#499) implement RPA correlation energy (#498) added verbose option for rootfinder (#503) fix orca pointcharges (#504) remove constant cutoff from neighborlist (#508, #509) fix default and flags properties issue (#511) add more checks to the dft_parse_part (#510) add NOSCF option ... |
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