编译nwchem时，我用了如下环境变量设置
nwchem的编译过程可以参照nwchem的官方手册，但在编译完成后我始终无法进入调试模式，经过摸索，发现如下环境变量设置可以使编译出来的nwchem可以进入编译模式（回来再太久究竟是哪里做对了）
export NWCHEM_TOP=<PATH-TO-NWCHEM>
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=smallqm
export USE_NOFSCHECK=TRUE
export USE_NOIO=TRUE
export BUILD_OPENBLAS=y
export BLAS_SIZE=4
export LAPACK_SIZE=4
export USE_64TO32=y
export USE_SERIALEIGENSOLVERS=y
export USE_MPI=n
export USE_MPIF=n
export USE_ARUR=n
export USE_HWOPT=n
#export ARMCI_NETWORK=MPI-PR
export FC=gfortran
export FDEBUG="-g -O0"
export CDEBUG="-g -O0"
export USE_DEBUG=y
vscode中，为了方便调试，添加launch.json文件
{
// Use IntelliSense to learn about possible attributes.
// Hover to view descriptions of existing attributes.
// For more information, visit: https://go.microsoft.com/fwlink/?linkid=830387
"version": "0.2.0",
"configurations": [
{
"name": "input file",
"type": "cppdbg",
"request": "launch",
"program": "${workspaceFolder}/bin/LINUX64/nwchem",
"args": ["${file}"],
"stopAtEntry": false,
"cwd": "${fileDirname}",
"environment": [],
"externalConsole": false,
"MIMode": "gdb",
"setupCommands": [
{
"description": "Enable pretty-printing for gdb",
"text": "-enable-pretty-printing",
"ignoreFailures": true
}
]
}
]
}
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