%global _empty_manifest_terminate_build 0 Name: python-minushalf Version: 1.7 Release: 1 Summary: CLI to provides Pre processing tools for DFT -1/2 calculations License: GPL URL: https://pypi.org/project/minushalf/ Source0: https://mirrors.nju.edu.cn/pypi/web/packages/6f/72/73c554b5d4e6817c42c4e8ca56048c288735a5b000241999cac375bc978d/minushalf-1.7.tar.gz BuildArch: noarch Requires: python3-pandas Requires: python3-fortranformat Requires: python3-Click Requires: python3-pyfiglet Requires: python3-loguru Requires: python3-tabulate Requires: python3-numpy Requires: python3-pyyaml Requires: python3-scipy Requires: python3-aenum %description DFT-1/2, an alternative way of referring to the LDA -1/2 and GGA -1/2 techniques , is a method that method for approximate self-energy corrections within the framework of conventional Kohn-Sham DFT which can be used not only with the local density approximation (LDA), but also with the generalized gradient approximation (GGA). The method aims to predict energy gaps results with the same precision as the quasiparticle correction algorithm, considered the state of the art for calculating energy gap of semiconductors. In addition, the computational effort of the method is equivalent to the standard DFT approach and and is three orders of magnitude lower than the aforementioned GW method, which allows the technique to be applied to complex systems. Fig 1. Comparison of calculated band gaps with experiment. The red square are the SCF LDA-1/2 (standard LDA-1/2). The crosses are standard LDA. The small gap semiconductors are metals (negative gaps), when calculated with LDA. LDA-1/2 corrects the situation. The band structure calculations were made with the codes VASP and WIEN2k. %package -n python3-minushalf Summary: CLI to provides Pre processing tools for DFT -1/2 calculations Provides: python-minushalf BuildRequires: python3-devel BuildRequires: python3-setuptools BuildRequires: python3-pip %description -n python3-minushalf DFT-1/2, an alternative way of referring to the LDA -1/2 and GGA -1/2 techniques , is a method that method for approximate self-energy corrections within the framework of conventional Kohn-Sham DFT which can be used not only with the local density approximation (LDA), but also with the generalized gradient approximation (GGA). The method aims to predict energy gaps results with the same precision as the quasiparticle correction algorithm, considered the state of the art for calculating energy gap of semiconductors. In addition, the computational effort of the method is equivalent to the standard DFT approach and and is three orders of magnitude lower than the aforementioned GW method, which allows the technique to be applied to complex systems. Fig 1. Comparison of calculated band gaps with experiment. The red square are the SCF LDA-1/2 (standard LDA-1/2). The crosses are standard LDA. The small gap semiconductors are metals (negative gaps), when calculated with LDA. LDA-1/2 corrects the situation. The band structure calculations were made with the codes VASP and WIEN2k. %package help Summary: Development documents and examples for minushalf Provides: python3-minushalf-doc %description help DFT-1/2, an alternative way of referring to the LDA -1/2 and GGA -1/2 techniques , is a method that method for approximate self-energy corrections within the framework of conventional Kohn-Sham DFT which can be used not only with the local density approximation (LDA), but also with the generalized gradient approximation (GGA). The method aims to predict energy gaps results with the same precision as the quasiparticle correction algorithm, considered the state of the art for calculating energy gap of semiconductors. In addition, the computational effort of the method is equivalent to the standard DFT approach and and is three orders of magnitude lower than the aforementioned GW method, which allows the technique to be applied to complex systems. Fig 1. Comparison of calculated band gaps with experiment. The red square are the SCF LDA-1/2 (standard LDA-1/2). The crosses are standard LDA. The small gap semiconductors are metals (negative gaps), when calculated with LDA. LDA-1/2 corrects the situation. The band structure calculations were made with the codes VASP and WIEN2k. %prep %autosetup -n minushalf-1.7 %build %py3_build %install %py3_install install -d -m755 %{buildroot}/%{_pkgdocdir} if [ -d doc ]; then cp -arf doc %{buildroot}/%{_pkgdocdir}; fi if [ -d docs ]; then cp -arf docs %{buildroot}/%{_pkgdocdir}; fi if [ -d example ]; then cp -arf example %{buildroot}/%{_pkgdocdir}; fi if [ -d examples ]; then cp -arf examples %{buildroot}/%{_pkgdocdir}; fi pushd %{buildroot} if [ -d usr/lib ]; then find usr/lib -type f -printf "/%h/%f\n" >> filelist.lst fi if [ -d usr/lib64 ]; then find usr/lib64 -type f -printf "/%h/%f\n" >> filelist.lst fi if [ -d usr/bin ]; then find usr/bin -type f -printf "/%h/%f\n" >> filelist.lst fi if [ -d usr/sbin ]; then find usr/sbin -type f -printf "/%h/%f\n" >> filelist.lst fi touch doclist.lst if [ -d usr/share/man ]; then find usr/share/man -type f -printf "/%h/%f.gz\n" >> doclist.lst fi popd mv %{buildroot}/filelist.lst . mv %{buildroot}/doclist.lst . %files -n python3-minushalf -f filelist.lst %dir %{python3_sitelib}/* %files help -f doclist.lst %{_docdir}/* %changelog * Wed May 17 2023 Python_Bot - 1.7-1 - Package Spec generated