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error in allocate and error in print ufGW

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This commit is contained in:
3950 2023-11-27 13:37:37 +01:00
parent be477eb826
commit 96bc07076f
2 changed files with 10 additions and 10 deletions
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10
src/GW/ufG0W0.f90
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@ -73,6 +73,10 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
allocate(H(nH,nH),eGW(nH),Z(nH)) allocate(H(nH,nH),eGW(nH),Z(nH))
if (not(TDA_W)) then
allocate(Om(nS),Aph(nS,nS),Bph(nS,nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS))
end if
! Initialization ! Initialization
dRPA = .true. dRPA = .true.
@ -84,7 +88,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Main loop over orbitals ! ! Main loop over orbitals !
!-------------------------! !-------------------------!
do p=nO,nO do p=nO-1,nO
H(:,:) = 0d0 H(:,:) = 0d0
@ -231,10 +235,6 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! ! ! !
!---------------------------! !---------------------------!
! Memory allocation
allocate(Om(nS),Aph(nS,nS),Bph(nS,nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS))
! Spin manifold ! Spin manifold
ispin = 1 ispin = 1

8
src/GW/ufGW.f90
View File

@ -423,7 +423,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
ija = ija + 1 ija = ija + 1
if(abs(H(1+ija,s)) > cutoff2) & if(abs(H(nBas+ija,s)) > cutoff2) &
write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') & write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
' (',i,',',j,') -> (',a,') ',H(1+ija,s),H(1+ija,s)**2 ' (',i,',',j,') -> (',a,') ',H(1+ija,s),H(1+ija,s)**2
@ -437,7 +437,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do b=nO+1,nBas-nR do b=nO+1,nBas-nR
iab = iab + 1 iab = iab + 1
if(abs(H(1+n2h1p+iab,s)) > cutoff2) & if(abs(H(nBas+n2h1p+iab,s)) > cutoff2) &
write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') & write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
' (',i,') -> (',a,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2 ' (',i,') -> (',a,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2
@ -454,7 +454,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do ja=1,nS do ja=1,nS
ija = ija + 1 ija = ija + 1
if(abs(H(1+ija,s)) > cutoff2) & if(abs(H(nBas+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)') &
' (',i,',',ja,') ',H(1+ija,s),H(1+ija,s)**2 ' (',i,',',ja,') ',H(1+ija,s),H(1+ija,s)**2
@ -466,7 +466,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do b=nO+1,nBas-nR do b=nO+1,nBas-nR
iab = iab + 1 iab = iab + 1
if(abs(H(1+n2h1p+iab,s)) > cutoff2) & if(abs(H(nBas+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)') &
' (',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