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fixing ufGF2

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This commit is contained in:
Antoine Marie 2023-12-14 10:10:09 +01:00
parent a259c81fa3
commit 21b1bbda5c
1 changed files with 14 additions and 11 deletions
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23
src/GF/ufRG0F02.f90
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@ -39,7 +39,9 @@ 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 = 2d0 double precision,parameter :: window = 1.5d0
double precision,allocatable :: Reigv(:,:) ! Right eigenvectors
double precision :: start_timing,end_timing,timing double precision :: start_timing,end_timing,timing
@ -61,7 +63,7 @@ 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)) allocate(H(nH,nH),epsGF2(nH),Z(nH),Reigv(nH,nH))
eFermi = 0.5d0*(epsHF(nO) + epsHF(nO+1)) eFermi = 0.5d0*(epsHF(nO) + epsHF(nO+1))
@ -72,6 +74,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
do p=nO-1,nO do p=nO-1,nO
H(:,:) = 0d0 H(:,:) = 0d0
Reigv(:,:) = 0d0
!---------------------------! !---------------------------!
! Compute GF2 supermatrix ! ! Compute GF2 supermatrix !
@ -194,7 +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_matrix(nH,H,epsGF2) call diagonalize_general_matrix(nH,H,epsGF2,Reigv)
call wall_time(end_timing) call wall_time(end_timing)
@ -208,7 +211,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
!-----------------! !-----------------!
do s=1,nH do s=1,nH
Z(s) = H(1,s)**2 Z(s) = Reigv(1,s)**2
end do end do
!--------------! !--------------!
@ -249,10 +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)') & write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
' (',p,') ',H(1,s),H(1,s)**2 ' (',p,') ',Reigv(1,s),Reigv(1,s)**2
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,') ',H(1,s),H(1,s)**2 ' (',p,') ',Reigv(1,s),Reigv(1,s)**2
ija = 0 ija = 0
do i=nC+1,nO do i=nC+1,nO
@ -260,9 +263,9 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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(Reigv(1+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,') ',Reigv(1+ija,s),Reigv(1+ija,s)**2
end do end do
end do end do
@ -274,9 +277,9 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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(Reigv(1+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,') ',Reigv(1+n2h1p+iab,s),Reigv(1+n2h1p+iab,s)**2
end do end do
end do end do