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fix length line problem

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This commit is contained in:
Pierre-Francois Loos 2023-12-15 09:57:21 +01:00
parent c429748320
commit d2462ce185
1 changed files with 19 additions and 17 deletions
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36
src/GF/ufRG0F02.f90
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@ -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 ! 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) :: ENuc
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: epsHF(nBas) double precision,intent(in) :: eHF(nBas)
! Local variables ! Local variables
@ -32,7 +32,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
integer :: n2h1p,n2p1h,nH integer :: n2h1p,n2p1h,nH
double precision,external :: Kronecker_delta double precision,external :: Kronecker_delta
double precision,allocatable :: H(:,:) double precision,allocatable :: H(:,:)
double precision,allocatable :: epsGF2(:) double precision,allocatable :: eGF(:)
double precision,allocatable :: Z(:) double precision,allocatable :: Z(:)
logical :: verbose = .true. logical :: verbose = .true.
@ -63,9 +63,9 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
! Memory allocation ! 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 ! ! Main loop over orbitals !
@ -94,7 +94,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
! "Block" e ! ! "Block" e !
!-----------! !-----------!
H(1,1) = epsHF(p) H(1,1) = eHF(p)
!-------------! !-------------!
! Block V2h1p ! ! Block V2h1p !
@ -147,7 +147,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
klc = klc + 1 klc = klc + 1
H(1+ija,1+klc) & 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
end do end do
@ -174,7 +174,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
kcd = kcd + 1 kcd = kcd + 1
H(1+n2h1p+iab,1+n2h1p+kcd) & 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
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 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) call wall_time(end_timing)
@ -226,10 +226,10 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
write(*,*)'-------------------------------------------' write(*,*)'-------------------------------------------'
do s=1,nH 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 ! if(Z(s) > cutoff1) then
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & 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 if
end do end do
@ -240,11 +240,11 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
do s=1,nH 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(*,*)'------------------------------------------------------------------------------'
write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') & 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(*,*)'------------------------------------------------------------------------------'
write(*,'(1X,A20,1X,A20,1X,A15,1X,A20,1X)') & write(*,'(1X,A20,1X,A20,1X,A15,1X,A20,1X)') &
' Configuration ',' Coefficient ',' Weight ',' Zeroth-order ' ' 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) & if(p <= nO) &
write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6,1X,F12.6)') & 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) & if(p > nO) &
write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') & 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 ija = 0
do i=nC+1,nO 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) & 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)') & 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
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) & 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)') & 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
end do end do