numgrid install problem

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

View File

@ -11,9 +11,9 @@
# RPA* RPAx* crRPA ppRPA
F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
T F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW
F F w F T
F F F F F
# G0T0 evGT qsGT
F F F
# MCMP2

View File

@ -1,5 +1,5 @@
# 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:
# CC: maxSCF thresh DIIS n_diis

View File

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

View File

@ -89,7 +89,7 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
do p=nC+1,nBas-nR
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