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numgrid install problem
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@ -11,9 +11,9 @@
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# RPA* RPAx* crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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T F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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F F w F T
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F F F F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
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512 0.0000001 T 5 2 1 F 1.0 F
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512 0.0000001 T 5 2 1 F 0.0 F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -2,6 +2,7 @@
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git clone https://github.com/dftlibs/numgrid.git
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cd numgrid
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git reset --hard 29f94b7
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./setup --fc="$FC" --cc="$CC" --cxx="$CXX"
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cd build
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make
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@ -89,7 +89,7 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
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do p=nC+1,nBas-nR
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delta_2h1p(i,j,a,p) = eO(i) + eO(j) - eV(a) - e(p)
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V_2h1p(p,i,j,a) = sqrt(2d0)*ERI(p,nO+a,j,i)
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V_2h1p(p,i,j,a) = sqrt(2d0)*ERI(p,nO+a,i,j)
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end do
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end do
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