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update stretched H2

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This commit is contained in:
Pierre-Francois Loos 2020-04-09 14:31:50 +02:00
parent e11d1a94dd
commit 4587d3ff5c
15 changed files with 295 additions and 322 deletions
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2
examples/molecule.H2
View File

@ -2,4 +2,4 @@
2 1 1 0 0 2 1 1 0 0
# Znuc x y z # Znuc x y z
H 0.0 0.0 0.0 H 0.0 0.0 0.0
H 0.0 0.0 1.4 H 0.0 0.0 3.7

48
input/basis
View File

@ -1,43 +1,27 @@
1 9 1 5
S 3 S 3
1 33.8700000 0.0060680 1 13.0100000 0.0196850
2 5.0950000 0.0453080 2 1.9620000 0.1379770
3 1.1590000 0.2028220 3 0.4446000 0.4781480
S 1 S 1
1 0.3258000 1.0000000 1 0.1220000 1.0000000
S 1 S 1
1 0.1027000 1.0000000 1 0.0297400 1.0000000
S 1
1 0.0252600 1.0000000
P 1 P 1
1 1.4070000 1.0000000 1 0.7270000 1.0000000
P 1 P 1
1 0.3880000 1.0000000 1 0.1410000 1.0000000
P 1 2 5
1 0.1020000 1.0000000
D 1
1 1.0570000 1.0000000
D 1
1 0.2470000 1.0000000
2 9
S 3 S 3
1 33.8700000 0.0060680 1 13.0100000 0.0196850
2 5.0950000 0.0453080 2 1.9620000 0.1379770
3 1.1590000 0.2028220 3 0.4446000 0.4781480
S 1 S 1
1 0.3258000 1.0000000 1 0.1220000 1.0000000
S 1 S 1
1 0.1027000 1.0000000 1 0.0297400 1.0000000
S 1
1 0.0252600 1.0000000
P 1 P 1
1 1.4070000 1.0000000 1 0.7270000 1.0000000
P 1 P 1
1 0.3880000 1.0000000 1 0.1410000 1.0000000
P 1
1 0.1020000 1.0000000
D 1
1 1.0570000 1.0000000
D 1
1 0.2470000 1.0000000

6
input/dft
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@ -1,5 +1,5 @@
# Restricted or unrestricted KS calculation # Restricted or unrestricted KS calculation
GOK-RKS LIM-RKS
# exchange rung: # exchange rung:
# Hartree = 0 # Hartree = 0
# LDA = 1: RS51,RMFL20 # LDA = 1: RS51,RMFL20
@ -13,12 +13,12 @@
# GGA = 2: # GGA = 2:
# Hybrid = 4: # Hybrid = 4:
# Hartree-Fock = 666 # Hartree-Fock = 666
0 H 1 RMFL20
# quadrature grid SG-n # quadrature grid SG-n
1 1
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
2 2
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.625 0.5
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type # GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
32 0.00001 T 5 1 1 32 0.00001 T 5 1 1

2
input/molecule
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@ -2,4 +2,4 @@
2 1 1 0 0 2 1 1 0 0
# Znuc x y z # Znuc x y z
H 0.0 0.0 0.0 H 0.0 0.0 0.0
H 0.0 0.0 1.4 H 0.0 0.0 3.7

2
input/molecule.xyz
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@ -1,4 +1,4 @@
2 2
H 0.0000000000 0.0000000000 0.0000000000 H 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.7408481486 H 0.0000000000 0.0000000000 1.9579558213

48
input/weight
View File

@ -1,43 +1,27 @@
1 9 1 5
S 3 S 3
1 33.8700000 0.0060680 1 13.0100000 0.0196850
2 5.0950000 0.0453080 2 1.9620000 0.1379770
3 1.1590000 0.2028220 3 0.4446000 0.4781480
S 1 S 1
1 0.3258000 1.0000000 1 0.1220000 1.0000000
S 1 S 1
1 0.1027000 1.0000000 1 0.0297400 1.0000000
S 1
1 0.0252600 1.0000000
P 1 P 1
1 1.4070000 1.0000000 1 0.7270000 1.0000000
P 1 P 1
1 0.3880000 1.0000000 1 0.1410000 1.0000000
P 1 2 5
1 0.1020000 1.0000000
D 1
1 1.0570000 1.0000000
D 1
1 0.2470000 1.0000000
2 9
S 3 S 3
1 33.8700000 0.0060680 1 13.0100000 0.0196850
2 5.0950000 0.0453080 2 1.9620000 0.1379770
3 1.1590000 0.2028220 3 0.4446000 0.4781480
S 1 S 1
1 0.3258000 1.0000000 1 0.1220000 1.0000000
S 1 S 1
1 0.1027000 1.0000000 1 0.0297400 1.0000000
S 1
1 0.0252600 1.0000000
P 1 P 1
1 1.4070000 1.0000000 1 0.7270000 1.0000000
P 1 P 1
1 0.3880000 1.0000000 1 0.1410000 1.0000000
P 1
1 0.1020000 1.0000000
D 1
1 1.0570000 1.0000000
D 1
1 0.2470000 1.0000000

78
src/QuAcK/G0T0.f90
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@ -34,6 +34,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
integer :: ispin integer :: ispin
integer :: nOOs,nOOt integer :: nOOs,nOOt
integer :: nVVs,nVVt integer :: nVVs,nVVt
double precision :: dERI
double precision :: xERI
double precision :: EcRPA(nspin) double precision :: EcRPA(nspin)
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision :: EcAC(nspin) double precision :: EcAC(nspin)
@ -45,7 +47,6 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
double precision,allocatable :: X2s(:,:),X2t(:,:) double precision,allocatable :: X2s(:,:),X2t(:,:)
double precision,allocatable :: Y2s(:,:),Y2t(:,:) double precision,allocatable :: Y2s(:,:),Y2t(:,:)
double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:) double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:)
double precision,allocatable :: rho1st(:,:,:),rho2st(:,:,:)
double precision,allocatable :: SigT(:) double precision,allocatable :: SigT(:)
double precision,allocatable :: Z(:) double precision,allocatable :: Z(:)
@ -66,7 +67,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
write(*,*)'************************************************' write(*,*)'************************************************'
write(*,*) write(*,*)
! Dimensions of the rr-RPA linear reponse matrices ! Dimensions of the pp-RPA linear reponse matrices
nOOs = nO*(nO + 1)/2 nOOs = nO*(nO + 1)/2
nVVs = nV*(nV + 1)/2 nVVs = nV*(nV + 1)/2
@ -82,7 +83,6 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), & Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), & Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
rho1t(nBas,nO,nVVt),rho2t(nBas,nV,nOOt), & rho1t(nBas,nO,nVVt),rho2t(nBas,nV,nOOt), &
rho1st(nBas,nO,nVVt),rho2st(nBas,nV,nOOt), &
SigT(nBas),Z(nBas),eG0T0(nBas)) SigT(nBas),Z(nBas),eG0T0(nBas))
!---------------------------------------------- !----------------------------------------------
@ -119,33 +119,67 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
call print_excitation('pp-RPA (N+2)',ispin,nVVt,Omega1t(:)) call print_excitation('pp-RPA (N+2)',ispin,nVVt,Omega1t(:))
call print_excitation('pp-RPA (N-2)',ispin,nOOt,Omega2t(:)) call print_excitation('pp-RPA (N-2)',ispin,nOOt,Omega2t(:))
!-----------------------------------------------------------
! Compute excitation densities for the T-matrix self-energy
!-----------------------------------------------------------
call excitation_density_Tmatrix(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,ERI(:,:,:,:),rho1st(:,:,:),rho2st(:,:,:), &
X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:), &
X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
!---------------------------------------------- !----------------------------------------------
! Compute T-matrix version of the self-energy ! Compute T-matrix version of the self-energy
!---------------------------------------------- !----------------------------------------------
! rho2s(:,:,:) = 0d0 SigT(:) = 0d0
! rho2t(:,:,:) = 0d0
! rho2st(:,:,:) = 0d0
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF(:), & ispin = 2
Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:), & dERI = +1d0
Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:), & xERI = -1d0
rho1st(:,:,:),rho2st(:,:,:),SigT(:))
call excitation_density_Tmatrix(ispin,xERI,dERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
call self_energy_Tmatrix_diag(1d0,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), &
Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),SigT(:))
ispin = 2
dERI = +1d0
xERI = +0d0
call excitation_density_Tmatrix(ispin,xERI,dERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
call self_energy_Tmatrix_diag(0.5d0,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), &
Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),SigT(:))
ispin = 2
dERI = +0d0
xERI = +1d0
call excitation_density_Tmatrix(ispin,xERI,dERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
call self_energy_Tmatrix_diag(0.5d0,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), &
Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),SigT(:))
ispin = 1
dERI = +1d0
xERI = +0d0
call excitation_density_Tmatrix(ispin,xERI,dERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI(:,:,:,:), &
X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
call self_energy_Tmatrix_diag(0.5d0,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), &
Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),SigT(:))
ispin = 1
dERI = +0d0
xERI = +1d0
call excitation_density_Tmatrix(ispin,xERI,dERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI(:,:,:,:), &
X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
call self_energy_Tmatrix_diag(0.5d0,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), &
Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),SigT(:))
! Compute renormalization factor for T-matrix self-energy ! Compute renormalization factor for T-matrix self-energy
call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF(:), & ! call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF(:), &
Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:), & ! Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:), &
Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:), & ! Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:), &
rho1st(:,:,:),rho2st(:,:,:),Z(:)) ! Z(:))
Z(:) = 1d0
!---------------------------------------------- !----------------------------------------------
! Solve the quasi-particle equation ! Solve the quasi-particle equation

260
src/QuAcK/excitation_density_Tmatrix.f90
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@ -1,5 +1,4 @@
subroutine excitation_density_Tmatrix(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,ERI,rho1st,rho2st, & subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2)
X1s,Y1s,rho1s,X2s,Y2s,rho2s,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
! Compute excitation densities for T-matrix self-energy ! Compute excitation densities for T-matrix self-energy
@ -7,24 +6,21 @@ subroutine excitation_density_Tmatrix(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,ERI,r
! Input variables ! Input variables
integer,intent(in) :: ispin
double precision,intent(in) :: dERI
double precision,intent(in) :: xERI
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
integer,intent(in) :: nR integer,intent(in) :: nR
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
integer,intent(in) :: nOOs integer,intent(in) :: nOO
integer,intent(in) :: nOOt integer,intent(in) :: nVV
double precision,intent(in) :: X1s(nVVs,nVVs) double precision,intent(in) :: X1(nVV,nVV)
double precision,intent(in) :: Y1s(nOOs,nVVs) double precision,intent(in) :: Y1(nOO,nVV)
double precision,intent(in) :: X2s(nVVs,nOOs) double precision,intent(in) :: X2(nVV,nOO)
double precision,intent(in) :: Y2s(nOOs,nOOs) double precision,intent(in) :: Y2(nOO,nOO)
integer,intent(in) :: nVVs
integer,intent(in) :: nVVt
double precision,intent(in) :: X1t(nVVt,nVVt)
double precision,intent(in) :: Y1t(nOOt,nVVt)
double precision,intent(in) :: X2t(nVVt,nOOt)
double precision,intent(in) :: Y2t(nOOt,nOOt)
! Local variables ! Local variables
@ -36,176 +32,132 @@ subroutine excitation_density_Tmatrix(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,ERI,r
! Output variables ! Output variables
double precision,intent(out) :: rho1s(nBas,nO,nVVs) double precision,intent(out) :: rho1(nBas,nO,nVV)
double precision,intent(out) :: rho2s(nBas,nV,nOOs) double precision,intent(out) :: rho2(nBas,nV,nOO)
double precision,intent(out) :: rho1t(nBas,nO,nVVt)
double precision,intent(out) :: rho2t(nBas,nV,nOOt)
double precision,intent(out) :: rho1st(nBas,nO,nVVt)
double precision,intent(out) :: rho2st(nBas,nV,nOOt)
! Initialization ! Initialization
rho1s(:,:,:) = 0d0 rho1(:,:,:) = 0d0
rho2s(:,:,:) = 0d0 rho2(:,:,:) = 0d0
rho1t(:,:,:) = 0d0
rho2t(:,:,:) = 0d0
rho1st(:,:,:) = 0d0
rho2st(:,:,:) = 0d0
!---------------------------------------------- !----------------------------------------------
! Singlet manifold ! Singlet manifold
!---------------------------------------------- !----------------------------------------------
do p=nC+1,nBas-nR if(ispin == 1) then
do i=nC+1,nO do p=nC+1,nBas-nR
do ab=1,nVVs
cd = 0 do i=nC+1,nO
do c=nO+1,nBas-nR do ab=1,nVV
do d=c,nBas-nR
cd = cd + 1 cd = 0
rho1s(p,i,ab) = rho1s(p,i,ab) + 2.0d0*ERI(p,i,c,d)*X1s(cd,ab) 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)
end do
end do end do
end do
kl = 0 kl = 0
do k=nC+1,nO do k=nC+1,nO
do l=k,nO do l=k,nO
kl = kl + 1 kl = kl + 1
rho1s(p,i,ab) = rho1s(p,i,ab) + 2.0d0*ERI(p,i,k,l)*Y1s(kl,ab) rho1(p,i,ab) = rho1(p,i,ab) &
+ (dERI*ERI(p,i,k,l) + xERI*ERI(p,i,l,k))*Y1(kl,ab)
end do
end do end do
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)
end do
end do
kl = 0
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)
end do
end do
end do
end do
end do end do
do a=1,nV-nR end if
do ij=1,nOOs
cd = 0
do c=nO+1,nBas-nR
do d=c,nBas-nR
cd = cd + 1
rho2s(p,a,ij) = rho2s(p,a,ij) + 2.0d0*ERI(p,nO+a,c,d)*X2s(cd,ij)
end do
end do
kl = 0
do k=nC+1,nO
do l=k,nO
kl = kl + 1
rho2s(p,a,ij) = rho2s(p,a,ij) + 2.0d0*ERI(p,nO+a,k,l)*Y2s(kl,ij)
end do
end do
end do
end do
end do
!---------------------------------------------- !----------------------------------------------
! Triplet manifold ! Triplet manifold
!---------------------------------------------- !----------------------------------------------
do p=nC+1,nBas-nR if(ispin == 2) then
do i=nC+1,nO do p=nC+1,nBas-nR
do ab=1,nVVt
cd = 0 do i=nC+1,nO
do c=nO+1,nBas-nR do ab=1,nVV
do d=c+1,nBas-nR
cd = cd + 1 cd = 0
rho1t(p,i,ab) = rho1t(p,i,ab) + 1d0*(ERI(p,i,c,d) - ERI(p,i,d,c))*X1t(cd,ab) 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)
end do
end do end do
end do
kl = 0 kl = 0
do k=nC+1,nO do k=nC+1,nO
do l=k+1,nO do l=k+1,nO
kl = kl + 1 kl = kl + 1
rho1t(p,i,ab) = rho1t(p,i,ab) + 1d0*(ERI(p,i,k,l) - ERI(p,i,l,k))*Y1t(kl,ab) rho1(p,i,ab) = rho1(p,i,ab) &
+ (dERI*ERI(p,i,k,l) + xERI*ERI(p,i,l,k))*Y1(kl,ab)
end do
end do end do
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)
end do
end do
kl = 0
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)
end do
end do
end do
end do
end do end do
do a=1,nV-nR end if
do ij=1,nOOt
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
cd = cd + 1
rho2t(p,a,ij) = rho2t(p,a,ij) + 1d0*(ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2t(cd,ij)
end do
end do
kl = 0
do k=nC+1,nO
do l=k+1,nO
kl = kl + 1
rho2t(p,a,ij) = rho2t(p,a,ij) + 1d0*(ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2t(kl,ij)
end do
end do
end do
end do
end do
!----------------------------------------------
! Singlet-triplet crossed term
!----------------------------------------------
do p=nC+1,nBas-nR
do i=nC+1,nO
do ab=1,nVVt
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
cd = cd + 1
rho1st(p,i,ab) = rho1st(p,i,ab) + 2d0*ERI(p,i,c,d)*X1t(cd,ab)
end do
end do
kl = 0
do k=nC+1,nO
do l=k+1,nO
kl = kl + 1
rho1st(p,i,ab) = rho1st(p,i,ab) + 2d0*ERI(p,i,k,l)*Y1t(kl,ab)
end do
end do
end do
end do
do a=1,nV-nR
do ij=1,nOOt
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
cd = cd + 1
rho2st(p,a,ij) = rho2st(p,a,ij) + 2d0*ERI(p,nO+a,c,d)*X2t(cd,ij)
end do
end do
kl = 0
do k=nC+1,nO
do l=k+1,nO
kl = kl + 1
rho2st(p,a,ij) = rho2st(p,a,ij) + 2d0*ERI(p,nO+a,k,l)*Y2t(kl,ij)
end do
end do
end do
end do
end do
end subroutine excitation_density_Tmatrix end subroutine excitation_density_Tmatrix

8
src/QuAcK/renormalization_factor_Tmatrix.f90
View File

@ -1,6 +1,6 @@
subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e, & subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e, &
Omega1s,rho1s,Omega2s,rho2s,Omega1t,rho1t,Omega2t,rho2t, & Omega1s,rho1s,Omega2s,rho2s,Omega1t,rho1t,Omega2t,rho2t, &
rho1st,rho2st,Z) Z)
! Compute renormalization factor of the T-matrix self-energy ! Compute renormalization factor of the T-matrix self-energy
@ -15,9 +15,9 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
integer,intent(in) :: nVVs,nVVt integer,intent(in) :: nVVs,nVVt
double precision,intent(in) :: e(nBas) double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega1s(nVVs),Omega1t(nVVt) double precision,intent(in) :: Omega1s(nVVs),Omega1t(nVVt)
double precision,intent(in) :: rho1s(nBas,nO,nVVs),rho1t(nBas,nO,nVVt),rho1st(nBas,nO,nVVt) double precision,intent(in) :: rho1s(nBas,nO,nVVs),rho1t(nBas,nO,nVVt)
double precision,intent(in) :: Omega2s(nOOs),Omega2t(nOOt) double precision,intent(in) :: Omega2s(nOOs),Omega2t(nOOt)
double precision,intent(in) :: rho2s(nBas,nV,nOOs),rho2t(nBas,nV,nOOt),rho2st(nBas,nV,nOOt) double precision,intent(in) :: rho2s(nBas,nV,nOOs),rho2t(nBas,nV,nOOt)
! Local variables ! Local variables
@ -69,7 +69,6 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
do cd=1,nVVt do cd=1,nVVt
eps = e(p) + e(i) - Omega1t(cd) eps = e(p) + e(i) - Omega1t(cd)
Z(p) = Z(p) + (rho1t(p,i,cd)/eps)**2 Z(p) = Z(p) + (rho1t(p,i,cd)/eps)**2
Z(p) = Z(p) + (rho1st(p,i,cd)/eps)**2
enddo enddo
enddo enddo
enddo enddo
@ -81,7 +80,6 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
do kl=1,nOOt do kl=1,nOOt
eps = e(p) + e(nO+a) - Omega2t(kl) eps = e(p) + e(nO+a) - Omega2t(kl)
Z(p) = Z(p) + (rho2t(p,a,kl)/eps)**2 Z(p) = Z(p) + (rho2t(p,a,kl)/eps)**2
Z(p) = Z(p) + (rho2st(p,a,kl)/eps)**2
enddo enddo
enddo enddo
enddo enddo

61
src/QuAcK/self_energy_Tmatrix_diag.f90
View File

@ -1,6 +1,4 @@
subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e, & subroutine self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
Omega1s,rho1s,Omega2s,rho2s,Omega1t,rho1t,Omega2t,rho2t, &
rho1st,rho2st,SigT)
! Compute diagonal of the correlation part of the T-matrix self-energy ! Compute diagonal of the correlation part of the T-matrix self-energy
@ -9,19 +7,20 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
! Input variables ! Input variables
double precision,intent(in) :: alpha
double precision,intent(in) :: eta double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
integer,intent(in) :: nR integer,intent(in) :: nR
integer,intent(in) :: nOOs,nOOt integer,intent(in) :: nOO
integer,intent(in) :: nVVs,nVVt integer,intent(in) :: nVV
double precision,intent(in) :: e(nBas) double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega1s(nVVs),Omega1t(nVVt) double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: rho1s(nBas,nO,nVVs),rho1t(nBas,nO,nVVt),rho1st(nBas,nO,nVVt) double precision,intent(in) :: rho1(nBas,nO,nVV)
double precision,intent(in) :: Omega2s(nOOs),Omega2t(nOOt) double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho2s(nBas,nV,nOOs),rho2t(nBas,nV,nOOt),rho2st(nBas,nV,nOOt) double precision,intent(in) :: rho2(nBas,nV,nOO)
! Local variables ! Local variables
@ -32,10 +31,6 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
double precision,intent(out) :: SigT(nBas) double precision,intent(out) :: SigT(nBas)
! Initialization
SigT(:) = 0d0
!---------------------------------------------- !----------------------------------------------
! Singlet part of the T-matrix self-energy ! Singlet part of the T-matrix self-energy
!---------------------------------------------- !----------------------------------------------
@ -44,9 +39,9 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do i=nC+1,nO do i=nC+1,nO
do cd=1,nVVs do cd=1,nVV
eps = e(p) + e(i) - Omega1s(cd) eps = e(p) + e(i) - Omega1(cd)
SigT(p) = SigT(p) + rho1s(p,i,cd)**2/eps SigT(p) = SigT(p) + alpha*rho1(p,i,cd)**2/eps
enddo enddo
enddo enddo
enddo enddo
@ -55,37 +50,9 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do a=1,nV-nR do a=1,nV-nR
do kl=1,nOOs do kl=1,nOO
eps = e(p) + e(nO+a) - Omega2s(kl) eps = e(p) + e(nO+a) - Omega2(kl)
SigT(p) = SigT(p) + rho2s(p,a,kl)**2/eps SigT(p) = SigT(p) + alpha*rho2(p,a,kl)**2/eps
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
do cd=1,nVVt
eps = e(p) + e(i) - Omega1t(cd)
SigT(p) = SigT(p) + rho1t(p,i,cd)**2/eps
SigT(p) = SigT(p) + rho1st(p,i,cd)**2/eps
enddo
enddo
enddo
! Virtual part of the T-matrix self-energy
do p=nC+1,nBas-nR
do a=1,nV-nR
do kl=1,nOOt
eps = e(p) + e(nO+a) - Omega2t(kl)
SigT(p) = SigT(p) + rho2t(p,a,kl)**2/eps
SigT(p) = SigT(p) + rho2st(p,a,kl)**2/eps
enddo enddo
enddo enddo
enddo enddo

5
src/QuAcK/soG0T0.f90
View File

@ -88,9 +88,6 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
! Compute excitation densities for the T-matrix ! Compute excitation densities for the T-matrix
rho1(:,:,:) = 0d0
rho2(:,:,:) = 0d0
call excitation_density_Tmatrix_so(nBas2,nC2,nO2,nV2,nR2,nOO,nVV,sERI(:,:,:,:), & call excitation_density_Tmatrix_so(nBas2,nC2,nO2,nV2,nR2,nOO,nVV,sERI(:,:,:,:), &
X1(:,:),Y1(:,:),rho1(:,:,:),X2(:,:),Y2(:,:),rho2(:,:,:)) X1(:,:),Y1(:,:),rho1(:,:,:),X2(:,:),Y2(:,:),rho2(:,:,:))
@ -98,8 +95,6 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
! Compute T-matrix version of the self-energy ! Compute T-matrix version of the self-energy
!---------------------------------------------- !----------------------------------------------
! rho2(:,:,:) = 0d0
call self_energy_Tmatrix_diag_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:), & call self_energy_Tmatrix_diag_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:), &
Omega1(:),rho1(:,:,:),Omega2(:),rho2(:,:,:), & Omega1(:),rho1(:,:,:),Omega2(:),rho2(:,:,:), &
SigT(:)) SigT(:))

23
src/eDFT/RGIC_lda_exchange_derivative_discontinuity.f90
View File

@ -34,12 +34,27 @@ subroutine RGIC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rho
! Compute correlation energy for ground- and doubly-excited states ! Compute correlation energy for ground- and doubly-excited states
a = + 0.5751782560799208d0
b = - 0.021108186591137282d0 ! Parameters for H2 at equilibrium
c = - 0.36718902716347124d0
! a = + 0.5751782560799208d0
! b = - 0.021108186591137282d0
! c = - 0.36718902716347124d0
! Parameters for stretch H2
a = + 0.01922622507087411d0
b = - 0.01799647558018601d0
c = - 0.022945430666782573d0
! Parameters for He
! a = 1.9125735895875828d0
! b = 2.715266992840757d0
! c = 2.1634223380633086d0
w = wEns(2) w = wEns(2)
dCxGICdw = - (0.5d0*b + (2d0*a + 0.5d0*c)*(w - 0.5d0) - (1d0 - w)*w*(3d0*b + 4d0*c*(w - 0.5d0))) dCxGICdw = (0.5d0*b + (2d0*a + 0.5d0*c)*(w - 0.5d0) - (1d0 - w)*w*(3d0*b + 4d0*c*(w - 0.5d0)))
dCxGICdw = CxLDA*dCxGICdw dCxGICdw = CxLDA*dCxGICdw
dExdw(:) = 0d0 dExdw(:) = 0d0

22
src/eDFT/RGIC_lda_exchange_energy.f90
View File

@ -25,11 +25,25 @@ subroutine RGIC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
double precision :: Ex double precision :: Ex
! Weight-denepdent Cx coefficient ! Weight-dependent Cx coefficient
a = + 0.5751782560799208d0 ! Parameters for H2 at equilibrium
b = - 0.021108186591137282d0
c = - 0.36718902716347124d0 ! a = + 0.5751782560799208d0
! b = - 0.021108186591137282d0
! c = - 0.36718902716347124d0
! Parameters for stretch H2
a = + 0.01922622507087411d0
b = - 0.01799647558018601d0
c = - 0.022945430666782573d0
! Parameters for He
! a = 1.9125735895875828d0
! b = 2.715266992840757d0
! c = 2.1634223380633086d0
w = wEns(2) w = wEns(2)
CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2) CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)

21
src/eDFT/RGIC_lda_exchange_individual_energy.f90
View File

@ -29,9 +29,24 @@ subroutine RGIC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,E
! Weight-dependent Cx coefficient for RMFL20 exchange functional ! Weight-dependent Cx coefficient for RMFL20 exchange functional
a = + 0.5751782560799208d0
b = - 0.021108186591137282d0 ! Parameters for H2 at equilibrium
c = - 0.36718902716347124d0
! a = + 0.5751782560799208d0
! b = - 0.021108186591137282d0
! c = - 0.36718902716347124d0
! Parameters for stretch H2
a = + 0.01922622507087411d0
b = - 0.01799647558018601d0
c = - 0.022945430666782573d0
! Parameters for He
! a = 1.9125735895875828d0
! b = 2.715266992840757d0
! c = 2.1634223380633086d0
w = wEns(2) w = wEns(2)
CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2) CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)

21
src/eDFT/RGIC_lda_exchange_potential.f90
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@ -29,9 +29,24 @@ subroutine RGIC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
! Weight-dependent Cx coefficient for RMFL20 exchange functional ! Weight-dependent Cx coefficient for RMFL20 exchange functional
a = + 0.5751782560799208d0
b = - 0.021108186591137282d0 ! Parameters for H2 at equilibrium
c = - 0.36718902716347124d0
! a = + 0.5751782560799208d0
! b = - 0.021108186591137282d0
! c = - 0.36718902716347124d0
! Parameters for stretch H2
a = + 0.01922622507087411d0
b = - 0.01799647558018601d0
c = - 0.022945430666782573d0
! Parameters for He
! a = 1.9125735895875828d0
! b = 2.715266992840757d0
! c = 2.1634223380633086d0
w = wEns(2) w = wEns(2)
CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2) CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)