From 576d1f4b1ac398b6a510274ca29aad026f3fbfe3 Mon Sep 17 00:00:00 2001 From: Antoine Marie Date: Mon, 27 Nov 2023 13:43:18 +0100 Subject: [PATCH] print error in ufGW --- src/GW/ufGW.f90 | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/GW/ufGW.f90 b/src/GW/ufGW.f90 index ca3397a..ebf206a 100644 --- a/src/GW/ufGW.f90 +++ b/src/GW/ufGW.f90 @@ -425,7 +425,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) if(abs(H(nBas+ija,s)) > cutoff2) & write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') & - ' (',i,',',j,') -> (',a,') ',H(1+ija,s),H(1+ija,s)**2 + ' (',i,',',j,') -> (',a,') ',H(nBas+ija,s),H(nBas+ija,s)**2 end do end do @@ -439,7 +439,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) if(abs(H(nBas+n2h1p+iab,s)) > cutoff2) & write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') & - ' (',i,') -> (',a,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2 + ' (',i,') -> (',a,',',b,') ',H(nBas+n2h1p+iab,s),H(nBas+n2h1p+iab,s)**2 end do end do @@ -456,7 +456,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) if(abs(H(nBas+ija,s)) > cutoff2) & write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') & - ' (',i,',',ja,') ',H(1+ija,s),H(1+ija,s)**2 + ' (',i,',',ja,') ',H(nBas+ija,s),H(nBas+ija,s)**2 end do end do @@ -468,7 +468,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) if(abs(H(nBas+n2h1p+iab,s)) > cutoff2) & write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') & - ' (',ia,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2 + ' (',ia,',',b,') ',H(nBas+n2h1p+iab,s),H(nBas+n2h1p+iab,s)**2 end do end do