Steps for using Simint in NWChem

1. Generate Simint library from Simint generator

https://github.com/simint-chem/simint-generator

2. Compile Simint library

This example uses avx instructions

mkdir build
cd build
FC=ifort CC=icc CXX=icpc  cmake -DSIMINT_VECTOR=avx -DCMAKE_INSTALL_LIBDIR=lib -DENABLE_FORTRAN=ON \
-DSIMINT_MAXAM=7 SIMINT_MAXDER=1  -DCMAKE_Fortran_FLAGS=-i8 \
-DCMAKE_INSTALL_PREFIX=/home/edo/apps/simint8.install ../

3. Compile Simint interface in NWChem

Define env. variables
SIMINT_HOME=/home/edo/apps/simint8.install/
USE_SIMINT=y

cd $NWCHEM_TOP/src/NWints/simit
make clean
make
cd ../..
make link

4. Modify input file

To get Simint integrals to be used in NWChem runs, add the following directives to the input file

set int:cando_txs t
set int:cando_nw t


==========OLD CONTENT (TO BE REMOVED) ====
Random thoughts for now on how to get Simint working in NWChem ...

wget http://bennyp.org/research/simint/download/simint-v0.8.tar.bz2

  FC=ifort CC=icc CXX=icpc ~/apps/bin/cmake -DSIMINT_VECTOR=avx ../
  FC=ifort CC=icc CXX=icpc ~/apps/bin/ccmake -DSIMINT_VECTOR=avx ../
 
 Compilation on KNL based system
 FC=ifort CC=icc CXX=icpc ~/apps/bin/cmake 
 -DCMAKE_BUILD_TYPE=Release \
-DSIMINT_VECTOR=micavx512 -DCMAKE_INSTALL_LIBDIR=lib -DENABLE_FORTRAN=ON \
 -DSIMINT_MAXAM=7 -DCMAKE_Fortran_FLAGS=-i8 \
 -DCMAKE_INSTALL_PREFIX=/home/edo/apps/simint8.install ../

 Compilation with non standard gcc g++ and 1st derivative
 FC=ifort CC=icc CXX=icpc ~/apps/bin/cmake \
 -DCMAKE_BUILD_TYPE=Release -DSIMINT_VECTOR=avx  \
 -DCMAKE_INSTALL_LIBDIR=lib -DENABLE_FORTRAN=ON -DSIMINT_MAXAM=7 SIMINT_MAXDER=1 \
 -DCMAKE_CXX_FLAGS:STRING=-gcc-name=gcc-5 -DCMAKE_CXX_FLAGS:STRING=-gxx-name=g++-5 \
 -DCMAKE_Fortran_FLAGS=-i8 -DCMAKE_INSTALL_PREFIX=/home/edo/apps/simint8edo.install ../



cmake build using ifort

CMAKE
CMAKE_BUILD_TYPE:STRING=Release
CMAKE_CXX_FLAGS:STRING=-gxx-name=g++-5
CMAKE_C_FLAGS:STRING=-gcc-name=gcc-5
CMAKE_Fortran_FLAGS:STRING=-i8
_GNUInstallDirs_LAST_CMAKE_INSTALL_PREFIX:INTERNAL=/home/edo/apps/simint8.install
//Maximum AM to use
SIMINT_MAXAM:STRING=2
//Maximum derivative level
SIMINT_MAXDER:STRING=0


