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numgrid install problem

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This commit is contained in:
Pierre-Francois Loos 2022-10-20 16:20:59 +02:00
parent 37030fe797
commit b5499435ae
4 changed files with 5 additions and 4 deletions
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4
input/methods
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@ -11,9 +11,9 @@
# RPA* RPAx* crRPA ppRPA # RPA* RPAx* crRPA ppRPA
F F F F F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F T F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
F F w F T F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

2
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
512 0.0000001 T 5 2 1 F 1.0 F 512 0.0000001 T 5 2 1 F 0.0 F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis

1
numgrid-tools/install_numgrid.sh
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@ -2,6 +2,7 @@
git clone https://github.com/dftlibs/numgrid.git git clone https://github.com/dftlibs/numgrid.git
cd numgrid cd numgrid
git reset --hard 29f94b7
./setup --fc="$FC" --cc="$CC" --cxx="$CXX" ./setup --fc="$FC" --cc="$CC" --cxx="$CXX"
cd build cd build
make make

2
src/CC/CCGW.f90
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@ -89,7 +89,7 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
delta_2h1p(i,j,a,p) = eO(i) + eO(j) - eV(a) - e(p) delta_2h1p(i,j,a,p) = eO(i) + eO(j) - eV(a) - e(p)
V_2h1p(p,i,j,a) = sqrt(2d0)*ERI(p,nO+a,j,i) V_2h1p(p,i,j,a) = sqrt(2d0)*ERI(p,nO+a,i,j)
end do end do
end do end do