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%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 <Python_Bot@openeuler.org> - 1.7-1
- Package Spec generated
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