Steps for using Simint in NWChem

1. Generate Simint library and enable NWChem interface

Define env. variables
USE_SIMINT=y (mandatory)
SIMINT_MAXAM="Maximum angular momentum" (optional, default is 3, therefore up to f orbitals)

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

2. 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 f
set int:cando_nw f


==========OLD CONTENT (TO BE REMOVED) ====
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 f
set int:cando_nw f

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


