From d2462ce18597e3754b85b1ab241a100ccb4c0862 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 15 Dec 2023 09:57:21 +0100 Subject: [PATCH] fix length line problem --- src/GF/ufRG0F02.f90 | 36 +++++++++++++++++++----------------- 1 file changed, 19 insertions(+), 17 deletions(-) diff --git a/src/GF/ufRG0F02.f90 b/src/GF/ufRG0F02.f90 index 3c3b658..c5ea84f 100644 --- a/src/GF/ufRG0F02.f90 +++ b/src/GF/ufRG0F02.f90 @@ -1,4 +1,4 @@ -subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) +subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) ! Unfold G0F02 @@ -18,7 +18,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) double precision,intent(in) :: ENuc double precision,intent(in) :: ERHF double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) - double precision,intent(in) :: epsHF(nBas) + double precision,intent(in) :: eHF(nBas) ! Local variables @@ -32,7 +32,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) integer :: n2h1p,n2p1h,nH double precision,external :: Kronecker_delta double precision,allocatable :: H(:,:) - double precision,allocatable :: epsGF2(:) + double precision,allocatable :: eGF(:) double precision,allocatable :: Z(:) logical :: verbose = .true. @@ -63,9 +63,9 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) ! Memory allocation - allocate(H(nH,nH),epsGF2(nH),Z(nH),Reigv(nH,nH)) + allocate(H(nH,nH),eGF(nH),Z(nH),Reigv(nH,nH)) - eFermi = 0.5d0*(epsHF(nO) + epsHF(nO+1)) + eFermi = 0.5d0*(eHF(nO) + eHF(nO+1)) !-------------------------! ! Main loop over orbitals ! @@ -94,7 +94,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) ! "Block" e ! !-----------! - H(1,1) = epsHF(p) + H(1,1) = eHF(p) !-------------! ! Block V2h1p ! @@ -147,7 +147,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) klc = klc + 1 H(1+ija,1+klc) & - = (epsHF(i) + epsHF(j) - epsHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c)*Kronecker_delta(i,k) + = (eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c)*Kronecker_delta(i,k) end do end do @@ -174,7 +174,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) kcd = kcd + 1 H(1+n2h1p+iab,1+n2h1p+kcd) & - = (epsHF(a) + epsHF(b) - epsHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c)*Kronecker_delta(b,d) + = (eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c)*Kronecker_delta(b,d) end do end do @@ -197,7 +197,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) call wall_time(start_timing) - call diagonalize_general_matrix(nH,H,epsGF2,Reigv) + call diagonalize_general_matrix(nH,H,eGF,Reigv) call wall_time(end_timing) @@ -226,10 +226,10 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) write(*,*)'-------------------------------------------' do s=1,nH - if(epsGF2(s) < eFermi .and. epsGF2(s) > eFermi - window) then + if(eGF(s) < eFermi .and. eGF(s) > eFermi - window) then ! if(Z(s) > cutoff1) then write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & - '|',s,'|',epsGF2(s)*HaToeV,'|',Z(s),'|' + '|',s,'|',eGF(s)*HaToeV,'|',Z(s),'|' end if end do @@ -240,11 +240,11 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) do s=1,nH - if(epsGF2(s) < eFermi .and. epsGF2(s) > eFermi - window) then + if(eGF(s) < eFermi .and. eGF(s) > eFermi - window) then 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) + 'Orbital',p,' and #',s,':','e_QP = ',eGF(s)*HaToeV,' eV and Z = ',Z(s) write(*,*)'------------------------------------------------------------------------------' write(*,'(1X,A20,1X,A20,1X,A15,1X,A20,1X)') & ' Configuration ',' Coefficient ',' Weight ',' Zeroth-order ' @@ -252,10 +252,10 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) if(p <= nO) & write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6,1X,F12.6)') & - ' (',p,') ',Reigv(1,s),Reigv(1,s)**2,-epsHF(p)*HaToeV + ' (',p,') ',Reigv(1,s),Reigv(1,s)**2,-eHF(p)*HaToeV if(p > nO) & write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') & - ' (',p,') ',Reigv(1,s),Reigv(1,s)**2,-epsHF(p)*HaToeV + ' (',p,') ',Reigv(1,s),Reigv(1,s)**2,-eHF(p)*HaToeV ija = 0 do i=nC+1,nO @@ -265,7 +265,8 @@ 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(i) + epsHF(j) - epsHF(a))*HaToeV + ' (',i,',',j,') -> (',a,') ',Reigv(1+ija,s),Reigv(1+ija,s)**2, & + (eHF(i) + eHF(j) - eHF(a))*HaToeV end do end do @@ -279,7 +280,8 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) if(abs(Reigv(1+n2h1p+iab,s)) > cutoff2) & write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6,1X,F12.6)') & - ' (',i,') -> (',a,',',b,') ',Reigv(1+n2h1p+iab,s),Reigv(1+n2h1p+iab,s)**2, (epsHF(a) + epsHF(b) - epsHF(i))*HaToeV + ' (',i,') -> (',a,',',b,') ',Reigv(1+n2h1p+iab,s),Reigv(1+n2h1p+iab,s)**2, & + (eHF(a) + eHF(b) - eHF(i))*HaToeV end do end do