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singlet and triplet G0T0

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This commit is contained in:
Pierre-Francois Loos 2019-10-20 08:18:58 +02:00
parent 8e07edaae0
commit c22278f497
8 changed files with 423 additions and 240 deletions
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100
input/basis
View File

@ -1,76 +1,52 @@
1 9
S 9 1.00
1.471000D+04 7.210000D-04
2.207000D+03 5.553000D-03
5.028000D+02 2.826700D-02
1.426000D+02 1.064440D-01
4.647000D+01 2.868140D-01
1.670000D+01 4.486410D-01
6.356000D+00 2.647610D-01
1.316000D+00 1.533300D-02
3.897000D-01 -2.332000D-03
1.469000D+03 7.660000D-04
2.205000D+02 5.892000D-03
5.026000D+01 2.967100D-02
1.424000D+01 1.091800D-01
4.581000D+00 2.827890D-01
1.580000D+00 4.531230D-01
5.640000D-01 2.747740D-01
7.345000D-02 9.751000D-03
2.805000D-02 -3.180000D-03
S 9 1.00
1.471000D+04 -1.650000D-04
2.207000D+03 -1.308000D-03
5.028000D+02 -6.495000D-03
1.426000D+02 -2.669100D-02
4.647000D+01 -7.369000D-02
1.670000D+01 -1.707760D-01
6.356000D+00 -1.123270D-01
1.316000D+00 5.628140D-01
3.897000D-01 5.687780D-01
1.469000D+03 -1.200000D-04
2.205000D+02 -9.230000D-04
5.026000D+01 -4.689000D-03
1.424000D+01 -1.768200D-02
4.581000D+00 -4.890200D-02
1.580000D+00 -9.600900D-02
5.640000D-01 -1.363800D-01
7.345000D-02 5.751020D-01
2.805000D-02 5.176610D-01
S 1 1.00
3.897000D-01 1.000000D+00
2.805000D-02 1.000000D+00
S 1 1.00
0.0986300 1.0000000
8.600000D-03 1.000000D+00
P 4 1.00
2.267000D+01 4.487800D-02
4.977000D+00 2.357180D-01
1.347000D+00 5.085210D-01
3.471000D-01 4.581200D-01
1.534000D+00 2.278400D-02
2.749000D-01 1.391070D-01
7.362000D-02 5.003750D-01
2.403000D-02 5.084740D-01
P 1 1.00
3.471000D-01 1.000000D+00
2.403000D-02 1.000000D+00
P 1 1.00
0.0850200 1.0000000
5.800000D-03 1.000000D+00
D 1 1.00
1.640000D+00 1.0000000
1.144000D-01 1.0000000
D 1 1.00
0.4640000 1.0000000
2 9
S 9 1.00
1.471000D+04 7.210000D-04
2.207000D+03 5.553000D-03
5.028000D+02 2.826700D-02
1.426000D+02 1.064440D-01
4.647000D+01 2.868140D-01
1.670000D+01 4.486410D-01
6.356000D+00 2.647610D-01
1.316000D+00 1.533300D-02
3.897000D-01 -2.332000D-03
S 9 1.00
1.471000D+04 -1.650000D-04
2.207000D+03 -1.308000D-03
5.028000D+02 -6.495000D-03
1.426000D+02 -2.669100D-02
4.647000D+01 -7.369000D-02
1.670000D+01 -1.707760D-01
6.356000D+00 -1.123270D-01
1.316000D+00 5.628140D-01
3.897000D-01 5.687780D-01
7.330000D-02 1.000000D+00
2 5
S 4 1.00
1.301000D+01 1.968500D-02
1.962000D+00 1.379770D-01
4.446000D-01 4.781480D-01
1.220000D-01 5.012400D-01
S 1 1.00
3.897000D-01 1.000000D+00
1.220000D-01 1.000000D+00
S 1 1.00
0.0986300 1.0000000
P 4 1.00
2.267000D+01 4.487800D-02
4.977000D+00 2.357180D-01
1.347000D+00 5.085210D-01
3.471000D-01 4.581200D-01
0.0297400 1.0000000
P 1 1.00
3.471000D-01 1.000000D+00
7.270000D-01 1.0000000
P 1 1.00
0.0850200 1.0000000
D 1 1.00
1.640000D+00 1.0000000
D 1 1.00
0.4640000 1.0000000
0.1410000 1.0000000

8
input/molecule
View File

@ -1,5 +1,5 @@
# nAt nEl nCore nRyd
2 9 9 0 0
# nAt nEla nElb nCore nRyd
2 2 2 0 0
# Znuc x y z
F 0. 0. 0.000
F 0. 0. 2.68454493
Li 0. 0. 0.
H 0. 0. 3.09839495

100
input/weight
View File

@ -1,76 +1,52 @@
1 9
S 9 1.00
1.471000D+04 7.210000D-04
2.207000D+03 5.553000D-03
5.028000D+02 2.826700D-02
1.426000D+02 1.064440D-01
4.647000D+01 2.868140D-01
1.670000D+01 4.486410D-01
6.356000D+00 2.647610D-01
1.316000D+00 1.533300D-02
3.897000D-01 -2.332000D-03
1.469000D+03 7.660000D-04
2.205000D+02 5.892000D-03
5.026000D+01 2.967100D-02
1.424000D+01 1.091800D-01
4.581000D+00 2.827890D-01
1.580000D+00 4.531230D-01
5.640000D-01 2.747740D-01
7.345000D-02 9.751000D-03
2.805000D-02 -3.180000D-03
S 9 1.00
1.471000D+04 -1.650000D-04
2.207000D+03 -1.308000D-03
5.028000D+02 -6.495000D-03
1.426000D+02 -2.669100D-02
4.647000D+01 -7.369000D-02
1.670000D+01 -1.707760D-01
6.356000D+00 -1.123270D-01
1.316000D+00 5.628140D-01
3.897000D-01 5.687780D-01
1.469000D+03 -1.200000D-04
2.205000D+02 -9.230000D-04
5.026000D+01 -4.689000D-03
1.424000D+01 -1.768200D-02
4.581000D+00 -4.890200D-02
1.580000D+00 -9.600900D-02
5.640000D-01 -1.363800D-01
7.345000D-02 5.751020D-01
2.805000D-02 5.176610D-01
S 1 1.00
3.897000D-01 1.000000D+00
2.805000D-02 1.000000D+00
S 1 1.00
0.0986300 1.0000000
8.600000D-03 1.000000D+00
P 4 1.00
2.267000D+01 4.487800D-02
4.977000D+00 2.357180D-01
1.347000D+00 5.085210D-01
3.471000D-01 4.581200D-01
1.534000D+00 2.278400D-02
2.749000D-01 1.391070D-01
7.362000D-02 5.003750D-01
2.403000D-02 5.084740D-01
P 1 1.00
3.471000D-01 1.000000D+00
2.403000D-02 1.000000D+00
P 1 1.00
0.0850200 1.0000000
5.800000D-03 1.000000D+00
D 1 1.00
1.640000D+00 1.0000000
1.144000D-01 1.0000000
D 1 1.00
0.4640000 1.0000000
2 9
S 9 1.00
1.471000D+04 7.210000D-04
2.207000D+03 5.553000D-03
5.028000D+02 2.826700D-02
1.426000D+02 1.064440D-01
4.647000D+01 2.868140D-01
1.670000D+01 4.486410D-01
6.356000D+00 2.647610D-01
1.316000D+00 1.533300D-02
3.897000D-01 -2.332000D-03
S 9 1.00
1.471000D+04 -1.650000D-04
2.207000D+03 -1.308000D-03
5.028000D+02 -6.495000D-03
1.426000D+02 -2.669100D-02
4.647000D+01 -7.369000D-02
1.670000D+01 -1.707760D-01
6.356000D+00 -1.123270D-01
1.316000D+00 5.628140D-01
3.897000D-01 5.687780D-01
7.330000D-02 1.000000D+00
2 5
S 4 1.00
1.301000D+01 1.968500D-02
1.962000D+00 1.379770D-01
4.446000D-01 4.781480D-01
1.220000D-01 5.012400D-01
S 1 1.00
3.897000D-01 1.000000D+00
1.220000D-01 1.000000D+00
S 1 1.00
0.0986300 1.0000000
P 4 1.00
2.267000D+01 4.487800D-02
4.977000D+00 2.357180D-01
1.347000D+00 5.085210D-01
3.471000D-01 4.581200D-01
0.0297400 1.0000000
P 1 1.00
3.471000D-01 1.000000D+00
7.270000D-01 1.0000000
P 1 1.00
0.0850200 1.0000000
D 1 1.00
1.640000D+00 1.0000000
D 1 1.00
0.4640000 1.0000000
0.1410000 1.0000000

106
src/QuAcK/G0T0.f90
View File

@ -21,18 +21,18 @@ subroutine G0T0(BSE,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,ENuc,
! Local variables
integer :: ispin
integer :: nOO
integer :: nVV
integer :: nOOs,nOOt
integer :: nVVs,nVVt
double precision :: EcRPA(nspin)
double precision :: EcBSE(nspin)
double precision,allocatable :: Omega1(:,:)
double precision,allocatable :: X1(:,:,:)
double precision,allocatable :: Y1(:,:,:)
double precision,allocatable :: rho1(:,:,:,:)
double precision,allocatable :: Omega2(:,:)
double precision,allocatable :: X2(:,:,:)
double precision,allocatable :: Y2(:,:,:)
double precision,allocatable :: rho2(:,:,:,:)
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 :: SigT(:)
double precision,allocatable :: Z(:)
@ -48,57 +48,97 @@ subroutine G0T0(BSE,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,ENuc,
write(*,*)'************************************************'
write(*,*)
! Spin manifold
! Dimensions of the rr-RPA linear reponse matrices
ispin = 1
nOOs = nO*(nO+1)/2
nVVs = nV*(nV+1)/2
nOO = nO*(nO+1)/2
nVV = nV*(nV+1)/2
nOOt = nO*(nO-1)/2
nVVt = nV*(nV-1)/2
! Memory allocation
allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), &
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin), &
rho1(nBas,nBas,nVV,nspin),rho2(nBas,nBas,nOO,nspin), &
allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), &
rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs), &
Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
Omega2t(nOOs),X2t(nVVs,nOOs),Y2t(nOOs,nOOs), &
rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt), &
SigT(nBas),Z(nBas))
!----------------------------------------------
! Singlet manifold
!----------------------------------------------
ispin = 1
! Compute linear response
call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR,nOO,nVV,eHF(:),ERI(:,:,:,:), &
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR, &
nOOs,nVVs,eHF(:),ERI(:,:,:,:), &
Omega1s(:),X1s(:,:),Y1s(:,:), &
Omega2s(:),X2s(:,:),Y2s(:,:), &
EcRPA(ispin))
call print_excitation('pp-RPA (N+2)',ispin,nVVs,Omega1s(:))
call print_excitation('pp-RPA (N-2)',ispin,nOOs,Omega2s(:))
! Compute excitation densities for the T-matrix
call excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI(:,:,:,:), &
X1(:,:,ispin),Y1(:,:,ispin),rho1(:,:,:,ispin), &
X2(:,:,ispin),Y2(:,:,ispin),rho2(:,:,:,ispin))
call excitation_density_Tmatrix(ispin,nBas,nC,nO,nR,nOOs,nVVs,ERI(:,:,:,:), &
X1s(:,:),Y1s(:,:),rho1s(:,:,:), &
X2s(:,:),Y2s(:,:),rho2s(:,:,:))
!----------------------------------------------
! Triplet manifold
!----------------------------------------------
ispin = 2
! Compute linear response
call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR, &
nOOt,nVVt,eHF(:),ERI(:,:,:,:), &
Omega1t(:),X1t(:,:),Y1t(:,:), &
Omega2t(:),X2t(:,:),Y2t(:,:), &
EcRPA(ispin))
call print_excitation('pp-RPA (N+2)',ispin,nVVt,Omega1t(:))
call print_excitation('pp-RPA (N-2)',ispin,nOOt,Omega2t(:))
! Compute excitation densities for the T-matrix
call excitation_density_Tmatrix(ispin,nBas,nC,nO,nR,nOOt,nVVt,ERI(:,:,:,:), &
X1t(:,:),Y1t(:,:),rho1t(:,:,:), &
X2t(:,:),Y2t(:,:),rho2t(:,:,:))
!----------------------------------------------
! Compute T-matrix version of the self-energy
!----------------------------------------------
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,eHF(:), &
Omega1(:,ispin),rho1(:,:,:,ispin), &
Omega2(:,ispin),rho2(:,:,:,ispin), &
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF(:), &
Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:), &
Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:), &
SigT(:))
! Compute renormalization factor for T-matrix self-energy
call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,eHF(:), &
Omega1(:,ispin),rho1(:,:,:,ispin), &
Omega2(:,ispin),rho2(:,:,:,ispin), &
call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF(:), &
Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:), &
Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:), &
Z(:))
!----------------------------------------------
! Solve the quasi-particle equation
!----------------------------------------------
eG0T0(:) = eHF(:) + Z(:)*SigT(:)
!----------------------------------------------
! Dump results
!----------------------------------------------
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin))
call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:,ispin))
call print_G0T0(nBas,nO,eHF(:),ENuc,ERHF,SigT(:),Z(:),eG0T0(:),EcRPA(ispin))
call print_G0T0(nBas,nO,eHF(:),ENuc,ERHF,SigT(:),Z(:),eG0T0(:),EcRPA(:))
! Perform BSE calculation

167
src/QuAcK/excitation_density_Tmatrix.f90
View File

@ -1,4 +1,4 @@
subroutine excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2)
subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2)
! Compute excitation densities for T-matrix self-energy
@ -6,6 +6,7 @@ subroutine excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2
! Input variables
integer,intent(in) :: ispin
integer,intent(in) :: nBas,nC,nO,nR,nOO,nVV
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(out) :: X1(nVV,nVV)
@ -29,60 +30,132 @@ subroutine excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2
rho1(:,:,:) = 0d0
rho2(:,:,:) = 0d0
do p=nC+1,nBas-nR
!----------------------------------------------
! Singlet manifold
!----------------------------------------------
do i=nC+1,nO
do ab=1,nVV
if(ispin == 1) then
cd = 0
do c=nO+1,nBas-nR
do d=nO+1,c
cd = cd + 1
rho1(p,i,ab) = rho1(p,i,ab) &
+ 1.0d0*(ERI(p,i,c,d) - 1.0d0*ERI(p,i,d,c))*X1(cd,ab)!&
! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d)))
enddo
enddo
do p=nC+1,nBas-nR
kl = 0
do k=nC+1,nO
do l=nC+1,k
kl = kl + 1
rho1(p,i,ab) = rho1(p,i,ab) &
+ 1.0d0*(ERI(p,i,k,l) - 1.0d0*ERI(p,i,l,k))*Y1(kl,ab)!&
! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l)))
enddo
enddo
do i=nC+1,nO
do ab=1,nVV
enddo
enddo
cd = 0
do c=nO+1,nBas-nR
do d=nO+1,c
cd = cd + 1
rho1(p,i,ab) = rho1(p,i,ab) &
+ (ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
! + (ERI(p,i,c,d) + ERI(p,i,d,c))*X1(cd,ab) &
! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d)))
end do
end do
do a=nO+1,nBas-nR
do ij=1,nOO
kl = 0
do k=nC+1,nO
do l=nC+1,k
kl = kl + 1
rho1(p,i,ab) = rho1(p,i,ab) &
+ (ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
! + (ERI(p,i,k,l) + ERI(p,i,l,k))*Y1(kl,ab) &
! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l)))
end do
end do
cd = 0
do c=nO+1,nBas-nR
do d=nO+1,c
cd = cd + 1
rho2(p,a,ij) = rho2(p,a,ij) &
+ 1.0d0*(ERI(p,a,c,d) - 1.0d0*ERI(p,a,d,c))*X2(cd,ij)!&
! /sqrt((1d0 + Kronecker_delta(p,a))*(1d0 + Kronecker_delta(c,d)))
enddo
enddo
end do
end do
kl = 0
do k=nC+1,nO
do l=nC+1,k
kl = kl + 1
rho2(p,a,ij) = rho2(p,a,ij) &
+ 1.0d0*(ERI(p,a,k,l) - 1.0d0*ERI(p,a,l,k))*Y2(kl,ij)!&
! /sqrt((1d0 + Kronecker_delta(p,a))*(1d0 + Kronecker_delta(k,l)))
enddo
enddo
do a=nO+1,nBas-nR
do ij=1,nOO
enddo
enddo
enddo
cd = 0
do c=nO+1,nBas-nR
do d=nO+1,c
cd = cd + 1
rho2(p,a,ij) = rho2(p,a,ij) &
+ (ERI(p,a,c,d) - ERI(p,a,d,c))*X2(cd,ij)
! + (ERI(p,a,c,d) + ERI(p,a,d,c))*X2(cd,ij) &
! /sqrt((1d0 + Kronecker_delta(p,a))*(1d0 + Kronecker_delta(c,d)))
end do
end do
kl = 0
do k=nC+1,nO
do l=nC+1,k
kl = kl + 1
rho2(p,a,ij) = rho2(p,a,ij) &
+ (ERI(p,a,k,l) - ERI(p,a,l,k))*Y2(kl,ij)
! + (ERI(p,a,k,l) + ERI(p,a,l,k))*Y2(kl,ij) &
! /sqrt((1d0 + Kronecker_delta(p,a))*(1d0 + Kronecker_delta(k,l)))
end do
end do
end do
end do
end do
end if
!----------------------------------------------
! Triplet manifold
!----------------------------------------------
if(ispin == 2) then
do p=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,c-1
cd = cd + 1
rho1(p,i,ab) = rho1(p,i,ab) &
+ (ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
end do
end do
kl = 0
do k=nC+1,nO
do l=nC+1,k-1
kl = kl + 1
rho1(p,i,ab) = rho1(p,i,ab) &
+ (ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
end do
end do
end do
end do
do a=nO+1,nBas-nR
do ij=1,nOO
cd = 0
do c=nO+1,nBas-nR
do d=nO+1,c-1
cd = cd + 1
rho2(p,a,ij) = rho2(p,a,ij) &
+ (ERI(p,a,c,d) - ERI(p,a,d,c))*X2(cd,ij)
end do
end do
kl = 0
do k=nC+1,nO
do l=nC+1,k-1
kl = kl + 1
rho2(p,a,ij) = rho2(p,a,ij) &
+ (ERI(p,a,k,l) - ERI(p,a,l,k))*Y2(kl,ij)
end do
end do
end do
end do
end do
end if
end subroutine excitation_density_Tmatrix

18
src/QuAcK/print_G0T0.f90
View File

@ -1,4 +1,4 @@
subroutine print_G0T0(nBas,nO,e,ENuc,EHF,SigT,Z,eGW,EcRPA)
subroutine print_G0T0(nBas,nO,e,ENuc,ERHF,SigT,Z,eGW,EcRPA)
! Print one-electron energies and other stuff for G0T0
@ -7,8 +7,8 @@ subroutine print_G0T0(nBas,nO,e,ENuc,EHF,SigT,Z,eGW,EcRPA)
integer,intent(in) :: nBas,nO
double precision,intent(in) :: ENuc
double precision,intent(in) :: EHF
double precision,intent(in) :: EcRPA
double precision,intent(in) :: ERHF
double precision,intent(in) :: EcRPA(nspin)
double precision,intent(in) :: e(nBas),SigT(nBas),Z(nBas),eGW(nBas)
integer :: x,HOMO,LUMO
@ -35,12 +35,14 @@ subroutine print_G0T0(nBas,nO,e,ENuc,EHF,SigT,Z,eGW,EcRPA)
enddo
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'G0T0 HOMO energy (eV):',eGW(HOMO)*HaToeV
write(*,'(2X,A30,F15.6)') 'G0T0 LUMO energy (eV):',eGW(LUMO)*HaToeV
write(*,'(2X,A30,F15.6)') 'G0T0 HOMO-LUMO gap (eV):',Gap*HaToeV
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(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'RPA@G0T0 total energy =',ENuc + EHF + EcRPA
write(*,'(2X,A30,F15.6)') 'RPA@G0T0 correlation energy =',EcRPA
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(*,*)

100
src/QuAcK/renormalization_factor_Tmatrix.f90
View File

@ -1,4 +1,6 @@
subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z)
subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e, &
Omega1s,rho1s,Omega2s,rho2s,Omega1t,rho1t,Omega2t,rho2t, &
Z)
! Compute renormalization factor of the T-matrix self-energy
@ -8,12 +10,14 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
integer,intent(in) :: nBas,nC,nO,nV,nR
integer,intent(in) :: nOOs,nVVs
integer,intent(in) :: nOOt,nVVt
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: rho1(nBas,nBas,nVV)
double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho2(nBas,nBas,nOO)
double precision,intent(in) :: Omega1s(nVVs),Omega1t(nVVt)
double precision,intent(in) :: rho1s(nBas,nBas,nVVs),rho1t(nBas,nBas,nVVt)
double precision,intent(in) :: Omega2s(nOOs),Omega2t(nOOt)
double precision,intent(in) :: rho2s(nBas,nBas,nOOs),rho2t(nBas,nBas,nOOt)
! Local variables
@ -28,7 +32,11 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,
Z(:) = 0d0
! Occupied part of the T-matrix self-energy
!----------------------------------------------
! Singlet part of the T-matrix self-energy
!----------------------------------------------
! Occupied part of the T-matrix self-energy
do p=nC+1,nBas-nR
do i=nC+1,nO
@ -36,14 +44,14 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,
do c=nO+1,nBas-nR
do d=nO+1,c
cd = cd + 1
eps = e(p) + e(i) - Omega1(cd)
Z(p) = Z(p) - 2d0*rho1(p,i,cd)**2/eps**2
eps = e(p) + e(i) - Omega1s(cd)
Z(p) = Z(p) - 2d0*rho1s(p,i,cd)**2/eps**2
enddo
enddo
enddo
enddo
! Virtual part of the T-matrix self-energy
! Virtual part of the T-matrix self-energy
do p=nC+1,nBas-nR
do a=nO+1,nBas-nR
@ -51,8 +59,76 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,
do k=nC+1,nO
do l=nC+1,k
kl = kl + 1
eps = e(p) + e(a) - Omega2(kl)
Z(p) = Z(p) - 2d0*rho2(p,a,kl)**2/eps**2
eps = e(p) + e(a) - Omega2s(kl)
Z(p) = Z(p) - 2d0*rho2s(p,a,kl)**2/eps**2
enddo
enddo
enddo
enddo
!----------------------------------------------
! Triplet part of the T-matrix self-energy
!----------------------------------------------
! Occupied part of the T-matrix self-energy
do p=nC+1,nBas-nR
do i=nC+1,nO
cd = 0
do c=nO+1,nBas-nR
do d=nO+1,c-1
cd = cd + 1
eps = e(p) + e(i) - Omega1t(cd)
Z(p) = Z(p) - 2d0*rho1t(p,i,cd)**2/eps**2
enddo
enddo
enddo
enddo
! Virtual part of the T-matrix self-energy
do p=nC+1,nBas-nR
do a=nO+1,nBas-nR
kl = 0
do k=nC+1,nO
do l=nC+1,k-1
kl = kl + 1
eps = e(p) + e(a) - Omega2t(kl)
Z(p) = Z(p) - 2d0*rho2t(p,a,kl)**2/eps**2
enddo
enddo
enddo
enddo
!----------------------------------------------
! Singlet part of the T-matrix self-energy
!----------------------------------------------
! Occupied part of the T-matrix self-energy
do p=nC+1,nBas-nR
do i=nC+1,nO
cd = 0
do c=nO+1,nBas-nR
do d=nO+1,c
cd = cd + 1
eps = e(p) + e(i) - Omega1s(cd)
Z(p) = Z(p) - 2d0*rho1s(p,i,cd)**2/eps**2
enddo
enddo
enddo
enddo
! Virtual part of the T-matrix self-energy
do p=nC+1,nBas-nR
do a=nO+1,nBas-nR
kl = 0
do k=nC+1,nO
do l=nC+1,k
kl = kl + 1
eps = e(p) + e(a) - Omega2s(kl)
Z(p) = Z(p) - 2d0*rho2s(p,a,kl)**2/eps**2
enddo
enddo
enddo

64
src/QuAcK/self_energy_Tmatrix_diag.f90
View File

@ -1,4 +1,6 @@
subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e, &
Omega1s,rho1s,Omega2s,rho2s,Omega1t,rho1t,Omega2t,rho2t, &
SigT)
! Compute diagonal of the correlation part of the T-matrix self-energy
@ -13,13 +15,13 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nOO
integer,intent(in) :: nVV
integer,intent(in) :: nOOs,nOOt
integer,intent(in) :: nVVs,nVVt
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: rho1(nBas,nBas,nVV)
double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho2(nBas,nBas,nOO)
double precision,intent(in) :: Omega1s(nVVs),Omega1t(nVVt)
double precision,intent(in) :: rho1s(nBas,nBas,nVVs),rho1t(nBas,nBas,nVVt)
double precision,intent(in) :: Omega2s(nOOs),Omega2t(nOOt)
double precision,intent(in) :: rho2s(nBas,nBas,nOOs),rho2t(nBas,nBas,nOOt)
! Local variables
@ -34,7 +36,11 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
SigT(:) = 0d0
! Occupied part of the T-matrix self-energy
!----------------------------------------------
! Singlet part of the T-matrix self-energy
!----------------------------------------------
! Occupied part of the T-matrix self-energy
do p=nC+1,nBas-nR
do i=nC+1,nO
@ -42,8 +48,8 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
do c=nO+1,nBas-nR
do d=nO+1,c
cd = cd + 1
eps = e(p) + e(i) - Omega1(cd)
SigT(p) = SigT(p) + 2d0*rho1(p,i,cd)**2/eps
eps = e(p) + e(i) - Omega1s(cd)
SigT(p) = SigT(p) + 2d0*rho1s(p,i,cd)**2/eps
enddo
enddo
enddo
@ -57,8 +63,42 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
do k=nC+1,nO
do l=nC+1,k
kl = kl + 1
eps = e(p) + e(a) - Omega2(kl)
SigT(p) = SigT(p) + 2d0*rho2(p,a,kl)**2/eps
eps = e(p) + e(a) - Omega2s(kl)
SigT(p) = SigT(p) + 2d0*rho2s(p,a,kl)**2/eps
enddo
enddo
enddo
enddo
!----------------------------------------------
! Triplet part of the T-matrix self-energy
!----------------------------------------------
! Occupied part of the T-matrix self-energy
do p=nC+1,nBas-nR
do i=nC+1,nO
cd = 0
do c=nO+1,nBas-nR
do d=nO+1,c-1
cd = cd + 1
eps = e(p) + e(i) - Omega1t(cd)
SigT(p) = SigT(p) + 2d0*rho1t(p,i,cd)**2/eps
enddo
enddo
enddo
enddo
! Virtual part of the T-matrix self-energy
do p=nC+1,nBas-nR
do a=nO+1,nBas-nR
kl = 0
do k=nC+1,nO
do l=nC+1,k-1
kl = kl + 1
eps = e(p) + e(a) - Omega2t(kl)
SigT(p) = SigT(p) + 2d0*rho2t(p,a,kl)**2/eps
enddo
enddo
enddo