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This commit is contained in:
Antoine Marie 2023-12-15 09:53:29 +01:00
parent f8f857ed38
commit c429748320
2 changed files with 18 additions and 18 deletions
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12
src/GF/ufRG0F02.f90
View File

@ -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 :: cutoff1 = 0.01d0
double precision,parameter :: cutoff2 = 0.01d0 double precision,parameter :: cutoff2 = 0.01d0
double precision :: eFermi double precision :: eFermi
double precision,parameter :: window = 1.5d0 double precision,parameter :: window = 1.3d0
double precision,allocatable :: Reigv(:,:) ! Right eigenvectors 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 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)') & 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 = ',epsGF2(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 '
write(*,*)'------------------------------------------------------------------------' write(*,*)'------------------------------------------------------------------------------'
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)') &
@ -265,7 +265,7 @@ 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(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
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
end do end do
write(*,*)'------------------------------------------------------------------------' write(*,*)'------------------------------------------------------------------------------'
write(*,*) write(*,*)
end if ! If state s should be print end if ! If state s should be print

24
src/GW/ufG0W0.f90
View File

@ -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 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)') & 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) 'Orbital',p,' and #',s,':','e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
write(*,*)'-------------------------------------------------------------' write(*,*)'------------------------------------------------------------------------------'
write(*,'(1X,A20,1X,A20,1X,A15,1X)') & write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
' Conf. (p,ia) ',' Coefficient ',' Weight ' ' Conf. (p,ia) ',' Coefficient ',' Weight '
write(*,*)'-------------------------------------------------------------' write(*,*)'------------------------------------------------------------------------------'
if(p <= nO) & if(p <= nO) &
write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') & write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6,1X,F12.6)') &
' (',p,') ',H(1,s),H(1,s)**2 ' (',p,') ',H(1,s),H(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,F15.6,1X,F12.6)') &
' (',p,') ',H(1,s),H(1,s)**2 ' (',p,') ',H(1,s),H(1,s)**2,-eHF(p)*HaToeV
ija = 0 ija = 0
do i=nC+1,nO 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 ija = ija + 1
if(abs(H(1+ija,s)) > cutoff2) & if(abs(H(1+ija,s)) > cutoff2) &
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') & 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 ' (',i,',',ja,') ',H(1+ija,s),H(1+ija,s)**2,(eHF(i) - Om(ja))*HaToeV
end do end do
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 iab = iab + 1
if(abs(H(1+n2h1p+iab,s)) > cutoff2) & if(abs(H(1+n2h1p+iab,s)) > cutoff2) &
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') & 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 ' (',ia,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2,(eHF(b) + Om(ia))*HaToeV
end do end do
end do end do
write(*,*)'-------------------------------------------------------------' write(*,*)'------------------------------------------------------------------------------'
write(*,*) write(*,*)
end if ! If state s should be print end if ! If state s should be print