{"id":566,"date":"2022-12-30T15:48:05","date_gmt":"2022-12-30T07:48:05","guid":{"rendered":"https:\/\/www.homechemer.com\/?p=566"},"modified":"2022-12-30T15:51:24","modified_gmt":"2022-12-30T07:51:24","slug":"%e5%ae%89%e8%a3%85openmolcasqcmaquis%e5%81%9admrg-scf%e8%ae%a1%e7%ae%97","status":"publish","type":"post","link":"https:\/\/www.homechemer.com\/computchem\/7","title":{"rendered":"\u5b89\u88c5OpenMolcas+QCMaquis\u505aDMRG-SCF\u8ba1\u7b97"},"content":{"rendered":"\n

\u5b89\u88c5OpenMolcas+QCMaquis\u505aDMRG-SCF\u8ba1\u7b97
Installing OpenMolcas and QCMaquis to Perform DMRG-SCF Calculations<\/strong><\/p>\n\n\n\n

Jiawei Xu
Released: 2022-12-30 \/ Updated: 2022-12-30<\/p>\n\n\n\n

\u5bc6\u5ea6\u77e9\u9635\u91cd\u6574\u5316\u7fa4(density matrix reorganization group, DMRG)\u65b9\u6cd5\u5bf9\u4e8e\u5904\u7406\u6d3b\u6027\u7a7a\u95f4\u8f83\u5927\u7684\u4f53\u7cfb\u5177\u6709\u91cd\u8981\u610f\u4e49\u3002\u6bd4\u8f83\u6d41\u884c\u7684\u505a\u6cd5\u4e4b\u4e00\u662fOpenMolcas\u4e0eQCMaquis\u8054\u7528\u505aDMRG-SCF\u8ba1\u7b97\u3002\u7f51\u7edc\u4e0a\u4f20\u64ad\u7684\u4e00\u4e9b\u5b89\u88c5\u65b9\u6cd5\u968f\u7740\u6e90\u4ee3\u7801\u7684\u4e0d\u65ad\u66f4\u65b0\u5df2\u7ecf\u4e0d\u518d\u9002\u7528\u4e8e\u6700\u65b0\u7248\u672c\uff0c\u672c\u6587\u7684\u5b89\u88c5\u65b9\u6cd5\u9488\u5bf9\u5f53\u524d\u6700\u65b0\u7248\u672c\u662f\u53ef\u884c\u7684\u3002<\/p>\n\n\n\n

1. \u7f16\u8bd1\u5668\u548c\u73af\u5883\u8981\u6c42<\/strong><\/p>\n\n\n\n

GNU compiler >= version 5.x\uff0c\u7b14\u8005\u4f7f\u7528\u7684\u662f7.4.0\u7248\u672c\uff0c\u53ef\u901a\u8fc7gcc -v\u67e5\u770b\u3002
CMake >= version 3.7\uff0c\u7b14\u8005\u4f7f\u7528\u7684\u662f3.24.0\u7248\u672c\uff0c\u53ef\u901a\u8fc7cmake –version\u67e5\u770b\u3002
Python >= version 3.x\uff0c\u7b14\u8005\u4f7f\u7528\u7684\u662fAnaconda Python-3.9.13\u7248\u672c\uff0c\u53ef\u901a\u8fc7python –version\u67e5\u770b\u3002<\/p>\n\n\n\n

2. \u5b89\u88c5\u6b65\u9aa4<\/strong><\/p>\n\n\n\n

2.1 \u5b89\u88c5HDF5\u5e93
\u5230https:\/\/www.hdfgroup.org\/downloads\/hdf5\/source-code\/<\/a>\u4e0b\u8f7dHDF5\u5e93\u5b89\u88c5\u5305\uff0c\u7b14\u8005\u4f7f\u7528\u7684\u662fHDF5-1.12.1\u7248\u672c\u3002\u4e0b\u9762\u90fd\u5047\u5b9a\u8f6f\u4ef6\u5b89\u88c5\u4e8e\/home\/jwxu\/programs\u76ee\u5f55\u4e0b\u3002<\/p>\n\n\n\n

tar -xf hdf5-1.12.1.tar.gz\nmv hdf5-1.12.1 hdf5\ncd hdf5\n.\/configure --prefix=\/home\/jwxu\/programs\/hdf5-1.12.1 --enable-fortran --enable-cxx CC=gcc CXX=g++ FC=gfortran\nmake -j && make install\ncd ..\nrm -rf hdf5<\/code><\/pre>\n\n\n\n
\u5982\u679c\u673a\u5b50\u4e0a\u6709\u591a\u4e2a\u7248\u672c\u7684GNU compiler\uff0c\u4e5f\u53ef\u76f4\u63a5\u6307\u5b9a\u6240\u7528\u7f16\u8bd1\u5668\uff0c\u5982\uff1a<\/p>\n\n\n\n
.\/configure --prefix=\/home\/jwxu\/programs\/hdf5-1.12.1 --enable-fortran --enable-cxx \\\n-DCMAKE_C_COMPILER=\/share\/apps\/gcc\/7.4.0\/bin\/gcc \\\n-DCMAKE_CXX_COMPILER=\/share\/apps\/gcc\/7.4.0\/bin\/g++ \\\n-DCMAKE_Fortran_COMPILER=\/share\/apps\/gcc\/7.4.0\/bin\/gfortran<\/code><\/pre>\n\n\n\n
\u7f16\u8bd1\u5b8c\u6210\u540e\uff0c\u5199\u4e0a\u73af\u5883\u53d8\u91cf\uff1a<\/p>\n\n\n\n
export HDF5_ROOT=\/home\/jwxu\/programs\/hdf5-1.12.1\nexport PATH=$PATH:$HDF5_ROOT\/bin\nexport CPATH=$CPATH:$HDF5_ROOT\/include\nexport LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$HDF5_ROOT\/lib<\/code><\/pre>\n\n\n\n
2.2 \u5b89\u88c5GSL\u5e93
\u4ece\u5b98\u7f51\u6216\u955c\u50cf(https:\/\/mirrors.nju.edu.cn\/gnu\/gsl<\/a>)\u4e0b\u8f7d\uff0c\u7b14\u8005\u4f7f\u7528\u7684\u662f2.6\u7248\u672c\u3002<\/p>\n\n\n\n
tar -xf gsl-2.6.tar.gz\nmv gsl-2.6 gsl\ncd gsl\n.\/configure --prefix=\/home\/jwxu\/programs\/gsl-2.6 CC=gcc CXX=g++ FC=gfortran\nmake -j && make install\ncd ..\nrm -rf gsl<\/code><\/pre>\n\n\n\n
\u7f16\u8bd1\u5b8c\u6210\u540e\uff0c\u5199\u4e0a\u73af\u5883\u53d8\u91cf\uff1a<\/p>\n\n\n\n
export GSL_ROOT=\/home\/jwxu\/programs\/gsl-2.6\nexport PATH=$PATH:$GSL_ROOT\/bin\nexport CPATH=$CPATH:$GSL_ROOT\/include\nexport LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$GSL_ROOT\/lib<\/code><\/pre>\n\n\n\n
2.3 \u5b89\u88c5Boost\u5e93
\u5230https:\/\/sourceforge.net\/projects\/boost\/files\/boost\/1.57.0\/<\/a>\u4e0b\u8f7dBoost\u5b89\u88c5\u5305\uff0c\u7b14\u8005\u4f7f\u7528\u7684\u662f1.57.0\u7248\u672c\u3002<\/p>\n\n\n\n
tar -xf boost_1_57_0.tar.bz2\nmv boost_1_57_0 boost\ncd boost\n.\/bootstrap.sh --prefix=\/home\/jwxu\/programs\/boost_1_57_0 --with-libraries=all --with-toolset=gcc\n.\/b2 -j16 --layout=tagged link=static,shared install\ncd ..\nrm -rf boost<\/code><\/pre>\n\n\n\n
\u7f16\u8bd1\u5b8c\u6210\u540e\uff0c\u5199\u4e0a\u73af\u5883\u53d8\u91cf\uff1a<\/p>\n\n\n\n
export BOOST_ROOT=\/home\/jwxu\/programs\/boost_1_57_0\nexport BOOST_INCLUDE=$BOOST_INCLUDE:$BOOST_ROOT\/include\nexport BOOST_LIB=$BOOST_LIB:$BOOST_ROOT\/lib\nexport LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$BOOST_ROOT\/lib\nexport CPATH=$CPATH:$BOOST_ROOT\/include<\/code><\/pre>\n\n\n\n
2.4 \u5b89\u88c5OpenMolcas+QCMaquis+NEVPT2
\u672c\u6b65\u9aa4\u5f00\u59cb\uff0c\u65b0\u7248\u672c\u7684\u5b89\u88c5\u65b9\u6cd5\u4e0e\u65e7\u7248\u672c\u5b8c\u5168\u4e0d\u540c\u3002\u5230https:\/\/gitlab.com\/Molcas\/OpenMolcas<\/a>\u4e0b\u8f7d\u7a0b\u5e8f\u4e3b\u5206\u652f\uff0c\u5bf9\u4e8e\u53ef\u8054\u7f51\u7684\u673a\u5b50\uff0c\u4e5f\u53ef\u76f4\u63a5\u901a\u8fc7git clone https:\/\/gitlab.com\/Molcas\/OpenMolcas.git<\/mark>\u4e0b\u8f7d\u3002<\/p>\n\n\n\n
unzip OpenMolcas-v22.10.zip\nmv OpenMolcas-v22.10 OpenMolcas-QCMaquis\ncd OpenMolcas-QCMaquis\nmkdir build bin && cd build\nCC=gcc CXX=g++ FC=gfortran cmake -DLINALG=MKL -DOPENMP=ON -DDMRG=ON -DNEVPT2=ON -DCMAKE_INSTALL_PREFIX=\/home\/jwxu\/programs\/OpenMolcas-QCMaquis ..<\/code><\/pre>\n\n\n\n
\u6ce8\u610f\uff0c\u867d\u7136\u5b98\u65b9\u53ca\u591a\u6570\u6559\u7a0b\u8868\u793a5.4\u53ca\u4ee5\u4e0a\u7248\u672c\u7684GNU compiler\u5c31\u53ef\u4ee5\u6ee1\u8db3\u8981\u6c42\uff0c\u4f46\u5b9e\u6d4b\u53d1\u73b0\u67d0\u4e9b\u673a\u5b50\u4e0a\u4e5f\u4f1a\u9047\u5230\u4e00\u4e9b\u95ee\u9898\uff0c\u5982\u6307\u5b9a\u75287.4\u7248\u672c\u7684GNU compiler\u5219\u6ca1\u6709\u95ee\u9898\uff0c\u5982\uff1a<\/p>\n\n\n\n
cmake .. -DLINALG=MKL -DOPENMP=ON -DDMRG=ON -DNEVPT2=ON -DCMAKE_INSTALL_PREFIX=\/home\/jwxu\/programs\/OpenMolcas-QCMaquis \\\n-DCMAKE_C_COMPILER=\/share\/apps\/gcc\/7.4.0\/bin\/gcc \\\n-DCMAKE_CXX_COMPILER=\/share\/apps\/gcc\/7.4.0\/bin\/g++ \\\n-DCMAKE_Fortran_COMPILER=\/share\/apps\/gcc\/7.4.0\/bin\/gfortran<\/code><\/pre>\n\n\n\n
\u5230https:\/\/github.com\/qcscine<\/a>\u4e0b\u8f7dQCMaquis\u548cNEVPT2\u538b\u7f29\u5305\uff0c\u5047\u5b9a\u653e\u5728\/home\/jwxu\/programs\u76ee\u5f55\u4e0b\u3002\u5bf9\u4e8e\u53ef\u8054\u7f51\u7684\u673a\u5b50\uff0c\u53ef\u4ee5\u76f4\u63a5git clone<\/mark>\u76f8\u5e94\u94fe\u63a5\u4e0b\u8f7d\u3002\u5bf9\u4e8e\u4e0d\u80fd\u8054\u7f51\u7684\u673a\u5b50\uff0c\u9996\u5148\u6309\u7167\u4ee5\u4e0b\u6b65\u9aa4\u8df3\u8fc7\u7f16\u8bd1QCMaquis\u8fc7\u7a0b\u4e2d\u7684\u66f4\u65b0\u68c0\u67e5\uff1a<\/p>\n\n\n\n
cd \/home\/jwxu\/programs\/OpenMolcas-QCMaquis\/build\/External\/qcmaquis\/tmp\nrm -f qcmaquis-gitclone.cmake qcmaquis-gitupdate.cmake\ntouch qcmaquis-gitclone.cmake qcmaquis-gitupdate.cmake\ncd ..\/src\nrm -rf qcmaquis\ncp \/home\/jwxu\/programs\/qcmaquis-master.zip .\nunzip qcmaquis-master.zip\nmv qcmaquis-master qcmaquis<\/code><\/pre>\n\n\n\n
\u7136\u540e\u5728\/home\/jwxu\/programs\/OpenMolcas-QCMaquis\/build\/External\/qcmaquis\/src\/qcmaquis\/dmrg\/CMakeLists.txt\u4e2d\u6dfb\u52a0\u4ee5\u4e0b\u8bed\u53e5\uff0c\u5426\u5219\u7f16\u8bd1\u65e0\u6cd5\u901a\u8fc7\u3002<\/p>\n\n\n\n
add_compile_definitions(_GLIBCXX_USE_CXX11_ABI=0)<\/code><\/pre>\n\n\n\n
\u5bf9NEVPT2\u4f5c\u7c7b\u4f3c\u5904\u7406\u8df3\u8fc7\u66f4\u65b0\u68c0\u67e5\uff1a<\/p>\n\n\n\n
cd \/home\/jwxu\/programs\/OpenMolcas-QCMaquis\/build\/External\/nevpt2_ext\/tmp\nrm -f nevpt2_ext-gitclone.cmake nevpt2_ext-gitupdate.cmake\ntouch nevpt2_ext-gitclone.cmake nevpt2_ext-gitupdate.cmake\ncd ..\/src\nrm -rf nevpt2_ext\ncp \/home\/jwxu\/programs\/nevpt2-master.zip .\nunzip nevpt2-master.zip\nmv nevpt2-master nevpt2_ext<\/code><\/pre>\n\n\n\n
\u5c06\/home\/jwxu\/programs\/OpenMolcas-QCMaquis\/build\/External\/nevpt2_ext\/src\/nevpt2_ext\/CMakeLists.txt\u7684\u7b2c24\u884c\u4e2dENABLE_MOLCAS\u7684\u503c\u6539\u4e3aON\uff1a<\/p>\n\n\n\n
option(ENABLE_MOLCAS          \"Enable compilation within OpenMOLCAS framework\" ON)<\/code><\/pre>\n\n\n\n
\u7136\u540e\u624b\u52a8\u590d\u5236\u4ee5\u4e0b\u6587\u4ef6\uff1a<\/p>\n\n\n\n
cd \/home\/jwxu\/programs\/OpenMolcas-QCMaquis\/build\/Tools\nmkdir -p distributed-4rdm\ncd distributed-4rdm\ncp ..\/..\/External\/nevpt2_ext\/src\/nevpt2_ext\/tools-distributed-rdm\/* .<\/code><\/pre>\n\n\n\n
\u7f16\u8bd1\u8fc7\u7a0b\u4e2dOpenMolcas\u4f1a\u4ece\u7f16\u8bd1\u597d\u7684QCMaquis\u76ee\u5f55\u4e0b\u5bfb\u627e\u8fd9\u51e0\u4e2a\u6587\u4ef6\uff0c\u4f46\u5b9e\u9645\u4e0a\u65b0\u7248\u672c\u4e2d\u662f\u7531NEVPT2\u63d0\u4f9b\uff0c\u6545\u624b\u52a8\u590d\u5236\u3002\u7136\u540e\u5c31\u53ef\u4ee5\u5f00\u59cb\u7f16\u8bd1\u4e86\u3002<\/p>\n\n\n\n
cd ..\/..\nmake -j && make -j install<\/code><\/pre>\n\n\n\n
\u5982\u679c\u6b64\u65f6\u7f16\u8bd1\u5230NEVPT2\u65f6\u62a5\u6709\u5173\u65e0\u6cd5\u5b9a\u4f4d\u5230libqdnevpt2.a\u7684\u9519\uff0c\u53ef\u5148\u884c\u7f16\u8bd1NEVPT2\uff0c\u7136\u540e\u518d\u5c06\u76f8\u5e94\u5e93\u6587\u4ef6\u590d\u5236\u5230\u6307\u5b9a\u4f4d\u7f6e\uff0c\u5982\uff1a<\/p>\n\n\n\n
cd .\/External\/nevpt2_ext\/src\/nevpt2_ext\/\nCC=gcc CXX=g++ cmake .\nmake -j\ncp .\/lib* ..\/..\/..\/..\/lib\/<\/code><\/pre>\n\n\n\n
\u7136\u540e\u7f16\u8bd1\u5373\u53ef\u6b63\u5e38\u901a\u8fc7\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"
\u5b89\u88c5OpenMolcas+QCMaquis\u505aDMR …<\/p>\n","protected":false},"author":9,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"spay_email":"","footnotes":""},"categories":[5],"tags":[],"class_list":["post-566","post","type-post","status-publish","format-standard","hentry","category-computchem"],"jetpack_featured_media_url":"","_links":{"self":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts\/566","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/users\/9"}],"replies":[{"embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=566"}],"version-history":[{"count":3,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts\/566\/revisions"}],"predecessor-version":[{"id":570,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts\/566\/revisions\/570"}],"wp:attachment":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=566"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=566"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=566"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}