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some new tests #66

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merged 2 commits into from
Feb 19, 2024
Merged

some new tests #66

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01ca30c
Commit with some new tests regarding issues #59 CISD+, #55 molden fil…
fsmoncadaa Feb 13, 2024
dd848e2
Update H2O.APMO.FCI.py
fsmoncadaa Feb 17, 2024
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5 changes: 2 additions & 3 deletions README.md
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Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,6 @@ Installation notes.

* A standard FORTRAN compiler. gfortran and intel FORTRAN compiler have been tested.
* Lapack or MKL libraries.
* Arpack library.
* LIBINT library version 2.0, and version 1.1.5
* LIBXC library

Expand Down Expand Up @@ -63,7 +62,7 @@ To visualize the html documentation use:
### Step-by-step installation example: (replace apt-get with your preferred package manager) ###

sudo apt-get update
sudo apt-get -y install wget git build-essential liblapack-dev libblas-dev libgsl0-dev autotools-dev automake libtool gfortran python3 gawk libeigen3-dev libgmp-dev libboost-all-dev libarpack2-dev
sudo apt-get -y install wget git build-essential liblapack-dev libblas-dev libgsl0-dev autotools-dev automake libtool gfortran python3 gawk libeigen3-dev libgmp-dev libboost-all-dev
# Define ENV Variables
export WORKDIR=$PWD/dependencies
export PATH=$PATH:$WORKDIR/bin
Expand Down Expand Up @@ -106,7 +105,7 @@ To visualize the html documentation use:
cd ..

# Configure Lowdin
./configure -p $WORKDIR/bin -s /tmp -l "-lblas -llapack -larpack"
./configure -p $WORKDIR/bin -s /tmp -l "-lblas -llapack"
# Build Lowdin
make -j 4
# Install Lowdin
Expand Down
6 changes: 3 additions & 3 deletions configure
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Expand Up @@ -46,7 +46,7 @@ CFLAGS="-g -O2 -fopenmp -D gfortran"
CPPFLAGS="-g -O2 -fopenmp -D gfortran -std=c++11 "
FCFLAGS="-O2 -ftree-vectorize -ffast-math -fstack-arrays -fpic -fopenmp -cpp -ffree-line-length-none -fno-range-check -fallow-invalid-boz -fbacktrace -g -D gfortran"
GSL_LIBS="-lgsl -lgslcblas"
LAPACK_LIBS="-lblas -llapack -larpack"
LAPACK_LIBS="-lblas -llapack"
STDCPP_LIBS="-lstdc++"
LIBINT_LIBS="-lr12 -lderiv -lint -lint2"
LIBXC_LIBS="-lxcf03 -lxc"
Expand Down Expand Up @@ -211,9 +211,9 @@ else
###############################################################################

if [ "$FC" = "ifort" ] ; then
LAPACK_LIBS="-mkl -larpack"
LAPACK_LIBS="-mkl"
else
LAPACK_LIBS="-lblas -llapack -larpack"
LAPACK_LIBS="-lblas -llapack"
fi

if [ "$CUDAFLAGS" = "yes" ] ; then
Expand Down
190 changes: 190 additions & 0 deletions lib/basis/AUG-CC-PVQZ
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Expand Up @@ -1750,3 +1750,193 @@ O-SCANDIUM SC (AUG-CC-PVQZ) BASIS TYPE: 1
0.25730000 1.00000000
30 4 1
0.07236000 1.00000000

O-BROMINE BR (aug-cc-pVQZ) BASIS TYPE: 1
# (88s,52p,15d,3f,2g) -> [8s,7p,5d,3f,2g]
25
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