From c429748320483ec4344b64f3714693a04727dd2f Mon Sep 17 00:00:00 2001 From: Antoine Marie Date: Fri, 15 Dec 2023 09:53:29 +0100 Subject: [PATCH] meeting --- src/GF/ufRG0F02.f90 | 12 ++++++------ src/GW/ufG0W0.f90 | 24 ++++++++++++------------ 2 files changed, 18 insertions(+), 18 deletions(-) diff --git a/src/GF/ufRG0F02.f90 b/src/GF/ufRG0F02.f90 index de8ceec..3c3b658 100644 --- a/src/GF/ufRG0F02.f90 +++ b/src/GF/ufRG0F02.f90 @@ -39,7 +39,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) double precision,parameter :: cutoff1 = 0.01d0 double precision,parameter :: cutoff2 = 0.01d0 double precision :: eFermi - double precision,parameter :: window = 1.5d0 + double precision,parameter :: window = 1.3d0 double precision,allocatable :: Reigv(:,:) ! Right eigenvectors @@ -242,13 +242,13 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) if(epsGF2(s) < eFermi .and. epsGF2(s) > eFermi - window) then - write(*,*)'------------------------------------------------------------------------' + write(*,*)'------------------------------------------------------------------------------' write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') & 'Orbital',p,' and #',s,':','e_QP = ',epsGF2(s)*HaToeV,' eV and Z = ',Z(s) - write(*,*)'------------------------------------------------------------------------' + write(*,*)'------------------------------------------------------------------------------' write(*,'(1X,A20,1X,A20,1X,A15,1X,A20,1X)') & ' Configuration ',' Coefficient ',' Weight ',' Zeroth-order ' - write(*,*)'------------------------------------------------------------------------' + write(*,*)'------------------------------------------------------------------------------' if(p <= nO) & write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6,1X,F12.6)') & @@ -265,7 +265,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) if(abs(Reigv(1+ija,s)) > cutoff2) & write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6,1X,F12.6)') & - ' (',i,',',j,') -> (',a,') ',Reigv(1+ija,s),Reigv(1+ija,s)**2, (epsHF(a) - epsHF(i) - epsHF(j))*HaToeV + ' (',i,',',j,') -> (',a,') ',Reigv(1+ija,s),Reigv(1+ija,s)**2, (epsHF(i) + epsHF(j) - epsHF(a))*HaToeV end do end do @@ -285,7 +285,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) end do end do - write(*,*)'------------------------------------------------------------------------' + write(*,*)'------------------------------------------------------------------------------' write(*,*) end if ! If state s should be print diff --git a/src/GW/ufG0W0.f90 b/src/GW/ufG0W0.f90 index 2df8ca4..c7944f1 100644 --- a/src/GW/ufG0W0.f90 +++ b/src/GW/ufG0W0.f90 @@ -449,20 +449,20 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) if(eGW(s) < eF .and. eGW(s) > eF - window) then - write(*,*)'-------------------------------------------------------------' + write(*,*)'------------------------------------------------------------------------------' write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') & 'Orbital',p,' and #',s,':','e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s) - write(*,*)'-------------------------------------------------------------' + write(*,*)'------------------------------------------------------------------------------' write(*,'(1X,A20,1X,A20,1X,A15,1X)') & ' Conf. (p,ia) ',' Coefficient ',' Weight ' - write(*,*)'-------------------------------------------------------------' + write(*,*)'------------------------------------------------------------------------------' if(p <= nO) & - write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') & - ' (',p,') ',H(1,s),H(1,s)**2 + write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6,1X,F12.6)') & + ' (',p,') ',H(1,s),H(1,s)**2,-eHF(p)*HaToeV if(p > nO) & - write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') & - ' (',p,') ',H(1,s),H(1,s)**2 + write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6,1X,F12.6)') & + ' (',p,') ',H(1,s),H(1,s)**2,-eHF(p)*HaToeV ija = 0 do i=nC+1,nO @@ -470,8 +470,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) ija = ija + 1 if(abs(H(1+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 + write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6,1X,F12.6)') & + ' (',i,',',ja,') ',H(1+ija,s),H(1+ija,s)**2,(eHF(i) - Om(ja))*HaToeV end do end do @@ -482,13 +482,13 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) iab = iab + 1 if(abs(H(1+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 + write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6,1X,F12.6)') & + ' (',ia,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2,(eHF(b) + Om(ia))*HaToeV end do end do - write(*,*)'-------------------------------------------------------------' + write(*,*)'------------------------------------------------------------------------------' write(*,*) end if ! If state s should be print