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fix non-TDA print in ufGW

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This commit is contained in:
Pierre-Francois Loos 2023-11-25 12:36:38 +01:00
parent 5d74b8073a
commit 1f8a2d2b13
2 changed files with 169 additions and 102 deletions
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93
src/GW/ufG0W0.f90
View File

@ -109,14 +109,14 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Block V2h1p !
!-------------!
klc = 0
do k=nC+1,nO
do l=nC+1,nO
do c=nO+1,nBas-nR
klc = klc + 1
ija = 0
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
ija = ija + 1
H(1 ,1+klc) = sqrt(2d0)*ERI(p,c,k,l)
H(1+klc,1 ) = sqrt(2d0)*ERI(p,c,k,l)
H(1 ,1+ija) = sqrt(2d0)*ERI(p,a,i,j)
H(1+ija,1 ) = sqrt(2d0)*ERI(p,a,i,j)
end do
end do
@ -126,14 +126,14 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Block V2p1h !
!-------------!
kcd = 0
do k=nC+1,nO
do c=nO+1,nBas-nR
do d=nO+1,nBas-nR
kcd = kcd + 1
iab = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
iab = iab + 1
H(1 ,1+n2h1p+kcd) = sqrt(2d0)*ERI(p,k,d,c)
H(1+n2h1p+kcd,1 ) = sqrt(2d0)*ERI(p,k,d,c)
H(1 ,1+n2h1p+iab) = sqrt(2d0)*ERI(p,i,b,a)
H(1+n2h1p+iab,1 ) = sqrt(2d0)*ERI(p,i,b,a)
end do
end do
@ -277,8 +277,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
!-------------!
iab = 0
do b=nO+1,nBas-nR
do ia=1,nS
do b=nO+1,nBas-nR
iab = iab + 1
H(1+n2h1p+iab,1+n2h1p+iab) = eHF(b) + Om(ia)
@ -291,8 +291,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
!-------------!
iab = 0
do b=nO+1,nBas-nR
do ia=1,nS
do b=nO+1,nBas-nR
iab = iab + 1
H(1 ,1+n2h1p+iab) = sqrt(2d0)*rho(p,b,ia)
@ -360,35 +360,68 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
' (',p,') ',H(1,s),H(1,s)**2
klc = 0
do k=nC+1,nO
do l=nC+1,nO
do c=nO+1,nBas-nR
if(TDA_W) then
klc = klc + 1
! TDA printing format
if(abs(H(1+klc,s)) > cutoff2) &
ija = 0
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
ija = ija + 1
if(abs(H(1+ija,s)) > cutoff2) &
write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
' (',k,',',l,') -> (',c,') ',H(1+klc,s),H(1+klc,s)**2
' (',i,',',j,') -> (',a,') ',H(1+ija,s),H(1+ija,s)**2
end do
end do
end do
kcd = 0
do k=nC+1,nO
do c=nO+1,nBas-nR
do d=nO+1,nBas-nR
iab = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
iab = iab + 1
kcd = kcd + 1
if(abs(H(1+n2h1p+kcd,s)) > cutoff2) &
if(abs(H(1+n2h1p+iab,s)) > cutoff2) &
write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
' (',k,') -> (',c,',',d,') ',H(1+n2h1p+kcd,s),H(1+n2h1p+kcd,s)**2
' (',i,') -> (',a,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2
end do
end do
end do
else
! non-TDA printing format
ija = 0
do i=nC+1,nO
do ja=nC+1,nO
ija = ija + 1
if(abs(H(1+ija,s)) > cutoff2) &
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
' (',i,',',ja,') ',H(1+ija,s),H(1+ija,s)**2
end do
end do
iab = 0
do ia=1,nS
do b=nO+1,nBas-nR
iab = iab + 1
if(abs(H(1+n2h1p+iab,s)) > cutoff2) &
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
end do
end do
end if
write(*,*)'-------------------------------------------------------------'
write(*,*)

118
src/GW/ufGW.f90
View File

@ -106,14 +106,14 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do p=nC+1,nBas-nR
klc = 0
do k=nC+1,nO
do l=nC+1,nO
do c=nO+1,nBas-nR
klc = klc + 1
ija = 0
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
ija = ija + 1
H(p ,nBas+klc) = sqrt(2d0)*ERI(p,c,k,l)
H(nBas+klc,p ) = sqrt(2d0)*ERI(p,c,k,l)
H(p ,nBas+ija) = sqrt(2d0)*ERI(p,a,i,j)
H(nBas+ija,p ) = sqrt(2d0)*ERI(p,a,i,j)
end do
end do
@ -127,14 +127,14 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do p=nC+1,nBas-nR
kcd = 0
do k=nC+1,nO
do c=nO+1,nBas-nR
do d=nO+1,nBas-nR
kcd = kcd + 1
iab = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
iab = iab + 1
H(p ,nBas+n2h1p+kcd) = sqrt(2d0)*ERI(p,k,d,c)
H(nBas+n2h1p+kcd,p ) = sqrt(2d0)*ERI(p,k,d,c)
H(p ,nBas+n2h1p+iab) = sqrt(2d0)*ERI(p,i,b,a)
H(nBas+n2h1p+iab,p ) = sqrt(2d0)*ERI(p,i,b,a)
end do
end do
@ -254,13 +254,13 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do p=nC+1,nBas-nR
klc = 0
do k=nC+1,nO
do lc=1,nS
klc = klc + 1
ija = 0
do i=nC+1,nO
do ja=1,nS
ija = ija + 1
H(p ,nBas+klc) = sqrt(2d0)*rho(p,k,lc)
H(nBas+klc,p ) = sqrt(2d0)*rho(p,k,lc)
H(p ,nBas+ija) = sqrt(2d0)*rho(p,i,ja)
H(nBas+ija,p ) = sqrt(2d0)*rho(p,i,ja)
end do
end do
@ -273,13 +273,13 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do p=nC+1,nBas-nR
kcd = 0
do kc=1,nS
do d=nO+1,nBas-nR
kcd = kcd + 1
iab = 0
do ia=1,nS
do b=nO+1,nBas-nR
iab = iab + 1
H(p ,nBas+n2h1p+kcd) = sqrt(2d0)*rho(p,d,kc)
H(nBas+n2h1p+kcd,p ) = sqrt(2d0)*rho(p,d,kc)
H(p ,nBas+n2h1p+iab) = sqrt(2d0)*rho(p,b,ia)
H(nBas+n2h1p+iab,p ) = sqrt(2d0)*rho(p,b,ia)
end do
end do
@ -359,8 +359,8 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
if(Z(s) > cutoff1) then
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A10,I5,A1,1X,A7,F12.6,A13,F6.4,1X)') &
'Solution',s,':','e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
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)
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
' Configuration ',' Coefficient ',' Weight '
@ -373,35 +373,68 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
' (',p,') ',H(1,s),H(1,s)**2
klc = 0
do k=nC+1,nO
do l=nC+1,nO
do c=nO+1,nBas-nR
if(TDA_W) then
klc = klc + 1
! TDA printing format
if(abs(H(1+klc,s)) > cutoff2) &
ija = 0
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
ija = ija + 1
if(abs(H(1+ija,s)) > cutoff2) &
write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
' (',k,',',l,') -> (',c,') ',H(1+klc,s),H(1+klc,s)**2
' (',i,',',j,') -> (',a,') ',H(1+ija,s),H(1+ija,s)**2
end do
end do
end do
kcd = 0
do k=nC+1,nO
do c=nO+1,nBas-nR
do d=nO+1,nBas-nR
iab = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
iab = iab + 1
kcd = kcd + 1
if(abs(H(1+n2h1p+kcd,s)) > cutoff2) &
if(abs(H(1+n2h1p+iab,s)) > cutoff2) &
write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
' (',k,') -> (',c,',',d,') ',H(1+n2h1p+kcd,s),H(1+n2h1p+kcd,s)**2
' (',i,') -> (',a,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2
end do
end do
end do
else
! non-TDA printing format
ija = 0
do i=nC+1,nO
do ja=nC+1,nO
ija = ija + 1
if(abs(H(1+ija,s)) > cutoff2) &
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
' (',i,',',ja,') ',H(1+ija,s),H(1+ija,s)**2
end do
end do
iab = 0
do ia=1,nS
do b=nO+1,nBas-nR
iab = iab + 1
if(abs(H(1+n2h1p+iab,s)) > cutoff2) &
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
end do
end do
end if
write(*,*)'-------------------------------------------------------------'
write(*,*)
@ -410,4 +443,5 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end do
end if
end subroutine