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OK for BSE@GT

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This commit is contained in:
Pierre-Francois Loos 2021-10-16 15:34:34 +02:00
parent ec4ff2cc9f
commit 0fa90ab2a9
10 changed files with 106 additions and 133 deletions
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4
input/options
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@ -1,11 +1,11 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
1024 0.00001 F 5 1 1 F F
1024 0.0000001 F 5 1 1 F F
# MP:
# CC: maxSCF thresh DIIS n_diis
64 0.0000000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip
T T T T T
F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0

62
src/MBPT/Bethe_Salpeter_Tmatrix.f90
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@ -1,4 +1,6 @@
subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eT,eGT,EcBSE)
subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,rho1t,rho2t, &
ERI,dipole_int,eT,eGT,EcBSE)
! Compute the Bethe-Salpeter excitation energies with the T-matrix kernel
@ -23,32 +25,41 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
integer,intent(in) :: nR
integer,intent(in) :: nS
integer,intent(in) :: nOOs
integer,intent(in) :: nOOt
integer,intent(in) :: nVVs
integer,intent(in) :: nVVt
double precision,intent(in) :: eT(nBas)
double precision,intent(in) :: eGT(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
double precision,intent(in) :: Omega1s(nVVs)
double precision,intent(in) :: X1s(nVVs,nVVs)
double precision,intent(in) :: Y1s(nOOs,nVVs)
double precision,intent(in) :: Omega2s(nOOs)
double precision,intent(in) :: X2s(nVVs,nOOs)
double precision,intent(in) :: Y2s(nOOs,nOOs)
double precision,intent(in) :: rho1s(nBas,nBas,nVVs)
double precision,intent(in) :: rho2s(nBas,nBas,nOOs)
double precision,intent(in) :: Omega1t(nVVt)
double precision,intent(in) :: X1t(nVVt,nVVt)
double precision,intent(in) :: Y1t(nOOt,nVVt)
double precision,intent(in) :: Omega2t(nOOt)
double precision,intent(in) :: X2t(nVVt,nOOt)
double precision,intent(in) :: Y2t(nOOt,nOOt)
double precision,intent(in) :: rho1t(nBas,nBas,nVVt)
double precision,intent(in) :: rho2t(nBas,nBas,nOOt)
! Local variables
integer :: nOOs
integer :: nOOt
integer :: nVVs
integer :: nVVt
integer :: ispin
integer :: iblock
integer :: dERI
integer :: xERI
double precision :: EcRPA(nspin)
double precision,allocatable :: Omega1s(:),Omega1t(:)
double precision,allocatable :: X1s(:,:),X1t(:,:)
double precision,allocatable :: Y1s(:,:),Y1t(:,:)
double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:)
double precision,allocatable :: Omega2s(:),Omega2t(:)
double precision,allocatable :: X2s(:,:),X2t(:,:)
double precision,allocatable :: Y2s(:,:),Y2t(:,:)
double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:)
double precision,allocatable :: TA(:,:),TB(:,:)
double precision,allocatable :: OmBSE(:,:)
double precision,allocatable :: XpY_BSE(:,:,:)
@ -58,23 +69,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
double precision,intent(out) :: EcBSE(nspin)
! Dimensions of the pp-RPA linear reponse matrices
nOOs = nO*nO
nVVs = nV*nV
nOOt = nO*(nO - 1)/2
nVVt = nV*(nV - 1)/2
! Memory allocation
allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), &
rho1s(nBas,nO,nVVs),rho2s(nBas,nV,nOOs), &
Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
rho1t(nBas,nO,nVVt),rho2t(nBas,nV,nOOt))
allocate(TA(nS,nS),TB(nS,nS),OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
! Initialize T matrix
@ -94,8 +90,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eT,ERI, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI, &
X1s,Y1s,rho1s,X2s,Y2s,rho2s)
! call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI, &
! X1s,Y1s,rho1s,X2s,Y2s,rho2s)
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
@ -112,8 +108,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eT,ERI, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI, &
X1t,Y1t,rho1t,X2t,Y2t,rho2t)
! call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI, &
! X1t,Y1t,rho1t,X2t,Y2t,rho2t)
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)

38
src/MBPT/G0T0.f90
View File

@ -91,10 +91,10 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), &
rho1s(nBas,nO,nVVs),rho2s(nBas,nV,nOOs), &
rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs), &
Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
rho1t(nBas,nO,nVVt),rho2t(nBas,nV,nOOt), &
rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt), &
SigX(nBas),SigT(nBas),Z(nBas))
!----------------------------------------------
@ -194,8 +194,6 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
! Dump results
!----------------------------------------------
call print_G0T0(nBas,nO,eHF(:),ENuc,ERHF,SigT(:),Z(:),eG0T0(:),EcRPA(:))
! Compute the ppRPA correlation energy
ispin = 1
@ -209,21 +207,15 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 correlation energy (singlet) =',EcRPA(1)
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 correlation energy (triplet) =',EcRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
call print_G0T0(nBas,nO,eHF(:),ENuc,ERHF,SigT(:),Z(:),eG0T0(:),EcRPA(:))
! Perform BSE calculation
if(BSE) then
call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, &
nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eG0T0,EcBSE)
call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,rho1t,rho2t, &
ERI_MO,dipole_int,eHF,eG0T0,EcBSE)
if(exchange_kernel) then
@ -234,10 +226,10 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0T0 correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0T0 correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0T0 correlation energy =',EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0T0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 correlation energy (singlet) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 correlation energy (triplet) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 correlation energy =',EcBSE(1) + EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
@ -269,17 +261,15 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'AC@BSE@G0T0 correlation energy (singlet) =',EcAC(1)
write(*,'(2X,A50,F20.10)') 'AC@BSE@G0T0 correlation energy (triplet) =',EcAC(2)
write(*,'(2X,A50,F20.10)') 'AC@BSE@G0T0 correlation energy =',EcAC(1) + EcAC(2)
write(*,'(2X,A50,F20.10)') 'AC@BSE@G0T0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy (singlet) =',EcAC(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy (triplet) =',EcAC(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy =',EcAC(1) + EcAC(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end if
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
end if
end subroutine G0T0

4
src/MBPT/evGT.f90
View File

@ -103,10 +103,10 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), &
rho1s(nBas,nO,nVVs),rho2s(nBas,nV,nOOs), &
rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs), &
Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
rho1t(nBas,nO,nVVt),rho2t(nBas,nV,nOOt), &
rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt), &
eGT(nBas),eOld(nBas),Z(nBas),SigX(nBas),SigT(nBas), &
error_diis(nBas,max_diis),e_diis(nBas,max_diis))

78
src/MBPT/excitation_density_Tmatrix.f90
View File

@ -24,16 +24,16 @@ subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,E
! Local variables
integer :: i,j,k,l
integer :: a,b,c,d
integer :: p
integer :: k,l
integer :: c,d
integer :: p,q
integer :: ab,cd,ij,kl
double precision,external :: Kronecker_delta
! Output variables
double precision,intent(out) :: rho1(nBas,nO,nVV)
double precision,intent(out) :: rho2(nBas,nV,nOO)
double precision,intent(out) :: rho1(nBas,nBas,nVV)
double precision,intent(out) :: rho2(nBas,nBas,nOO)
! Initialization
@ -47,16 +47,16 @@ subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,E
if(ispin == 1) then
do p=nC+1,nBas-nR
do i=nC+1,nO
do q=nC+1,nBas-nR
do ab=1,nVV
cd = 0
do c=nO+1,nBas-nR
do d=c,nBas-nR
cd = cd + 1
rho1(p,i,ab) = rho1(p,i,ab) &
+ (dERI*ERI(p,i,c,d) + xERI*ERI(p,i,d,c))*X1(cd,ab)
rho1(p,q,ab) = rho1(p,q,ab) &
+ (dERI*ERI(p,q,c,d) + xERI*ERI(p,q,d,c))*X1(cd,ab)
end do
end do
@ -64,23 +64,21 @@ subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,E
do k=nC+1,nO
do l=k,nO
kl = kl + 1
rho1(p,i,ab) = rho1(p,i,ab) &
+ (dERI*ERI(p,i,k,l) + xERI*ERI(p,i,l,k))*Y1(kl,ab)
rho1(p,q,ab) = rho1(p,q,ab) &
+ (dERI*ERI(p,q,k,l) + xERI*ERI(p,q,l,k))*Y1(kl,ab)
end do
end do
end do
end do
do a=1,nV-nR
do ij=1,nOO
cd = 0
do c=nO+1,nBas-nR
do d=c,nBas-nR
cd = cd + 1
rho2(p,a,ij) = rho2(p,a,ij) &
+ (dERI*ERI(p,nO+a,c,d) + xERI*ERI(p,nO+a,d,c))*X2(cd,ij)
rho2(p,q,ij) = rho2(p,q,ij) &
+ (dERI*ERI(p,q,c,d) + xERI*ERI(p,q,d,c))*X2(cd,ij)
end do
end do
@ -88,14 +86,14 @@ subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,E
do k=nC+1,nO
do l=k,nO
kl = kl + 1
rho2(p,a,ij) = rho2(p,a,ij) &
+ (dERI*ERI(p,nO+a,k,l) + xERI*ERI(p,nO+a,l,k))*Y2(kl,ij)
rho2(p,q,ij) = rho2(p,q,ij) &
+ (dERI*ERI(p,q,k,l) + xERI*ERI(p,q,l,k))*Y2(kl,ij)
end do
end do
end do
end do
end do
end if
@ -107,16 +105,16 @@ subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,E
if(ispin == 2 .or. ispin == 4) then
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do i=nC+1,nO
do ab=1,nVV
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
cd = cd + 1
rho1(p,i,ab) = rho1(p,i,ab) &
+ (dERI*ERI(p,i,c,d) + xERI*ERI(p,i,d,c))*X1(cd,ab)
rho1(p,q,ab) = rho1(p,q,ab) &
+ (dERI*ERI(p,q,c,d) + xERI*ERI(p,q,d,c))*X1(cd,ab)
end do
end do
@ -124,23 +122,21 @@ subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,E
do k=nC+1,nO
do l=k+1,nO
kl = kl + 1
rho1(p,i,ab) = rho1(p,i,ab) &
+ (dERI*ERI(p,i,k,l) + xERI*ERI(p,i,l,k))*Y1(kl,ab)
rho1(p,q,ab) = rho1(p,q,ab) &
+ (dERI*ERI(p,q,k,l) + xERI*ERI(p,q,l,k))*Y1(kl,ab)
end do
end do
end do
end do
do a=1,nV-nR
do ij=1,nOO
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
cd = cd + 1
rho2(p,a,ij) = rho2(p,a,ij) &
+ (dERI*ERI(p,nO+a,c,d) + xERI*ERI(p,nO+a,d,c))*X2(cd,ij)
rho2(p,q,ij) = rho2(p,q,ij) &
+ (dERI*ERI(p,q,c,d) + xERI*ERI(p,q,d,c))*X2(cd,ij)
end do
end do
@ -148,14 +144,14 @@ subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,E
do k=nC+1,nO
do l=k+1,nO
kl = kl + 1
rho2(p,a,ij) = rho2(p,a,ij) &
+ (dERI*ERI(p,nO+a,k,l) + xERI*ERI(p,nO+a,l,k))*Y2(kl,ij)
rho2(p,q,ij) = rho2(p,q,ij) &
+ (dERI*ERI(p,q,k,l) + xERI*ERI(p,q,l,k))*Y2(kl,ij)
end do
end do
end do
end do
end do
end if
@ -167,16 +163,16 @@ subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,E
if(ispin == 3) then
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do i=nC+1,nO
do ab=1,nVV
cd = 0
do c=nO+1,nBas-nR
do d=nO+1,nBas-nR
cd = cd + 1
rho1(p,i,ab) = rho1(p,i,ab) &
+ (dERI*ERI(p,i,c,d) + xERI*ERI(p,i,d,c))*X1(cd,ab)
rho1(p,q,ab) = rho1(p,q,ab) &
+ (dERI*ERI(p,q,c,d) + xERI*ERI(p,q,d,c))*X1(cd,ab)
end do
end do
@ -184,23 +180,21 @@ subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,E
do k=nC+1,nO
do l=nC+1,nO
kl = kl + 1
rho1(p,i,ab) = rho1(p,i,ab) &
+ (dERI*ERI(p,i,k,l) + xERI*ERI(p,i,l,k))*Y1(kl,ab)
rho1(p,q,ab) = rho1(p,q,ab) &
+ (dERI*ERI(p,q,k,l) + xERI*ERI(p,q,l,k))*Y1(kl,ab)
end do
end do
end do
end do
do a=1,nV-nR
do ij=1,nOO
cd = 0
do c=nO+1,nBas-nR
do d=nO+1,nBas-nR
cd = cd + 1
rho2(p,a,ij) = rho2(p,a,ij) &
+ (dERI*ERI(p,nO+a,c,d) + xERI*ERI(p,nO+a,d,c))*X2(cd,ij)
rho2(p,q,ij) = rho2(p,q,ij) &
+ (dERI*ERI(p,q,c,d) + xERI*ERI(p,q,d,c))*X2(cd,ij)
end do
end do
@ -208,14 +202,14 @@ subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,E
do k=nC+1,nO
do l=nC+1,nO
kl = kl + 1
rho2(p,a,ij) = rho2(p,a,ij) &
+ (dERI*ERI(p,nO+a,k,l) + xERI*ERI(p,nO+a,l,k))*Y2(kl,ij)
rho2(p,q,ij) = rho2(p,q,ij) &
+ (dERI*ERI(p,q,k,l) + xERI*ERI(p,q,l,k))*Y2(kl,ij)
end do
end do
end do
end do
end do
end if

27
src/MBPT/print_G0T0.f90
View File

@ -1,4 +1,4 @@
subroutine print_G0T0(nBas,nO,e,ENuc,ERHF,SigT,Z,eGW,EcRPA)
subroutine print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcRPA)
! Print one-electron energies and other stuff for G0T0
@ -9,10 +9,10 @@ subroutine print_G0T0(nBas,nO,e,ENuc,ERHF,SigT,Z,eGW,EcRPA)
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: EcRPA(nspin)
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: SigT(nBas)
double precision,intent(in) :: Z(nBas)
double precision,intent(in) :: eGW(nBas)
double precision,intent(in) :: eGT(nBas)
integer :: p,HOMO,LUMO
double precision :: Gap
@ -23,7 +23,7 @@ subroutine print_G0T0(nBas,nO,e,ENuc,ERHF,SigT,Z,eGW,EcRPA)
LUMO = HOMO + 1
if(nBas >= LUMO) then
Gap = eGW(LUMO) - eGW(HOMO)
Gap = eGT(LUMO) - eGT(HOMO)
else
@ -31,7 +31,6 @@ subroutine print_G0T0(nBas,nO,e,ENuc,ERHF,SigT,Z,eGW,EcRPA)
end if
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
@ -43,19 +42,19 @@ subroutine print_G0T0(nBas,nO,e,ENuc,ERHF,SigT,Z,eGW,EcRPA)
do p=1,nBas
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',p,'|',e(p)*HaToeV,'|',SigT(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
'|',p,'|',eHF(p)*HaToeV,'|',SigT(p)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|'
enddo
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A40,F15.6)') 'G0T0 HOMO energy (eV) :',eGW(HOMO)*HaToeV
write(*,'(2X,A40,F15.6)') 'G0T0 LUMO energy (eV) :',eGW(LUMO)*HaToeV
write(*,'(2X,A40,F15.6)') 'G0T0 HOMO-LUMO gap (eV) :',Gap*HaToeV
write(*,'(2X,A50,F15.6,A3)') 'G0T0 HOMO energy (eV) =',eGT(HOMO)*HaToeV,' eV'
write(*,'(2X,A50,F15.6,A3)') 'G0T0 LUMO energy (eV) =',eGT(LUMO)*HaToeV,' eV'
write(*,'(2X,A50,F15.6,A3)') 'G0T0 HOMO-LUMO gap (eV) =',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 correlation energy (singlet) =',EcRPA(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 correlation energy (triplet) =',EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2),' au'
write(*,*)'-------------------------------------------------------------------------------'
! write(*,'(2X,A40,F15.6)') 'RPA@G0T0 correlation energy (singlet) =',EcRPA(1)
! write(*,'(2X,A40,F15.6)') 'RPA@G0T0 correlation energy (triplet) =',EcRPA(2)
! write(*,'(2X,A40,F15.6)') 'RPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2)
! write(*,'(2X,A40,F15.6)') 'RPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
! write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine print_G0T0

10
src/MBPT/renormalization_factor_Tmatrix.f90
View File

@ -14,9 +14,9 @@ subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,O
integer,intent(in) :: nVV
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: rho1(nBas,nO,nVV)
double precision,intent(in) :: rho1(nBas,nBas,nVV)
double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho2(nBas,nV,nOO)
double precision,intent(in) :: rho2(nBas,nBas,nOO)
! Local variables
@ -44,13 +44,9 @@ subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,O
do a=1,nV-nR
do kl=1,nOO
eps = e(p) + e(nO+a) - Omega2(kl)
Z(p) = Z(p) - (rho2(p,a,kl)/eps)**2
Z(p) = Z(p) - (rho2(p,nO+a,kl)/eps)**2
enddo
enddo
enddo
! Compute renormalization factor from derivative of SigT
! Z(:) = 1d0/(1d0 + Z(:))
end subroutine renormalization_factor_Tmatrix

6
src/MBPT/self_energy_Tmatrix_diag.f90
View File

@ -18,9 +18,9 @@ subroutine self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,
integer,intent(in) :: nVV
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: rho1(nBas,nO,nVV)
double precision,intent(in) :: rho1(nBas,nBas,nVV)
double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho2(nBas,nV,nOO)
double precision,intent(in) :: rho2(nBas,nBas,nOO)
! Local variables
@ -52,7 +52,7 @@ subroutine self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,
do a=1,nV-nR
do kl=1,nOO
eps = e(p) + e(nO+a) - Omega2(kl)
SigT(p) = SigT(p) + alpha*rho2(p,a,kl)**2/eps
SigT(p) = SigT(p) + alpha*rho2(p,nO+a,kl)**2/eps
enddo
enddo
enddo

6
src/MBPT/static_Tmatrix_TA.f90
View File

@ -19,9 +19,9 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
double precision,intent(in) :: lambda
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: rho1(nBas,nO,nVV)
double precision,intent(in) :: rho1(nBas,nBas,nVV)
double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho2(nBas,nV,nOO)
double precision,intent(in) :: rho2(nBas,nBas,nOO)
! Local variables
@ -47,13 +47,11 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
do cd=1,nVV
eps = Omega1(cd)**2 + eta**2
chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*Omega1(cd)/eps
print*,rho1(i,j,cd),rho1(a,b,cd)
enddo
do kl=1,nOO
eps = Omega2(kl)**2 + eta**2
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps
print*,rho2(i,j,kl),rho2(a,b,kl)
enddo

4
src/MBPT/static_Tmatrix_TB.f90
View File

@ -19,9 +19,9 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
double precision,intent(in) :: lambda
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: rho1(nBas,nO,nVV)
double precision,intent(in) :: rho1(nBas,nBas,nVV)
double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho2(nBas,nV,nOO)
double precision,intent(in) :: rho2(nBas,nBas,nOO)
! Local variables