From b5499435ae0957563909c185d19783e93e75eca0 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 20 Oct 2022 16:20:59 +0200 Subject: [PATCH] numgrid install problem --- input/methods | 4 ++-- input/options | 2 +- numgrid-tools/install_numgrid.sh | 1 + src/CC/CCGW.f90 | 2 +- 4 files changed, 5 insertions(+), 4 deletions(-) diff --git a/input/methods b/input/methods index cff9201..1ca495f 100644 --- a/input/methods +++ b/input/methods @@ -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 diff --git a/input/options b/input/options index d83b3d9..f8084f4 100644 --- a/input/options +++ b/input/options @@ -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 diff --git a/numgrid-tools/install_numgrid.sh b/numgrid-tools/install_numgrid.sh index 208dd72..49c1b4b 100755 --- a/numgrid-tools/install_numgrid.sh +++ b/numgrid-tools/install_numgrid.sh @@ -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 diff --git a/src/CC/CCGW.f90 b/src/CC/CCGW.f90 index 6b4ab22..022270b 100644 --- a/src/CC/CCGW.f90 +++ b/src/CC/CCGW.f90 @@ -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