使用前请部署相关软件与依赖库,主要包括: 华为毕昇编译器2.3.0 https://www.hikunpeng.com/document/detail/zh/kunpengdevps/compiler/ug-bisheng/kunpengbisheng_06_0005.html HMPI 1.2.0 https://www.hikunpeng.com/document/detail/zh/kunpenghpcs/hypermpi/userg_huaweimpi_0010.html gau2grid-1.3.0 libxc-4.3.0 libint-1.2.0 yum install -y numpy python3 python3-devel python3-libs python3-pip openblas openblas-devel cmake pip3 install QCElemental QCEngine deepdiff pybind11 软件安装方法可参考http://ic-openlabs.huawei.com/chat/download/Psi4%201.3.2%20%E7%A7%BB%E6%A4%8D%E6%8C%87%E5%8D%97%EF%BC%88CentOS%207.6%EF%BC%89.pdf