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zeroth order in ufGT

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This commit is contained in:
Antoine Marie 2023-12-15 13:50:05 +01:00
parent d2462ce185
commit ec9426005a
1 changed files with 17 additions and 11 deletions
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26
src/GT/ufG0T0pp.f90
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@ -557,20 +557,23 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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 ij=1,nOOs+nOOt
do a=nO+1,nBas-nR
ija = ija + 1
if(abs(H(1+ija,s)) > cutoff2) &
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
' (',a,',',ij,') ',H(1+ija,s),H(1+ija,s)**2
if(abs(H(1+ija,s)) > cutoff2 .and. ij<nOOs+1) &
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6,1X,F12.6)') &
' (',a,',',ij,') ',H(1+ija,s),H(1+ija,s)**2,(- eHF(a) + Om2s(ij))*HaToeV
if(abs(H(1+ija,s)) > cutoff2 .and. ij>nOOs) &
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6,1X,F12.6)') &
' (',a,',',ij,') ',H(1+ija,s),H(1+ija,s)**2,(- eHF(a) + Om2t(ij-nOOs))*HaToeV
end do
end do
@ -580,9 +583,12 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do i=nC+1,nO
iab = iab + 1
if(abs(H(1+n2h1p+iab,s)) > cutoff2) &
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
' (',i,',',ab,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2
if(abs(H(1+n2h1p+iab,s)) > cutoff2 .and. ab<nVVs+1) &
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6,1X,F12.6)') &
' (',i,',',ab,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2,(-eHF(i) + Om1s(ab))*HaToeV
if(abs(H(1+n2h1p+iab,s)) > cutoff2 .and. ab>nVVs) &
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6,1X,F12.6)') &
' (',i,',',ab,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2,(-eHF(i) + Om1t(ab-nVVs))*HaToeV
end do
end do