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b4 removing soG0T0

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This commit is contained in:
Pierre-Francois Loos 2020-04-13 11:33:48 +02:00
parent ca2186bc6f
commit b96ea676fd
20 changed files with 276 additions and 231 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 3.7 H 0.0 0.0 1.4

78
input/basis
View File

@ -1,43 +1,49 @@
1 9 1 9
S 8
1 1469.0000000 0.0007660
2 220.5000000 0.0058920
3 50.2600000 0.0296710
4 14.2400000 0.1091800
5 4.5810000 0.2827890
6 1.5800000 0.4531230
7 0.5640000 0.2747740
8 0.0734500 0.0097510
S 8
1 1469.0000000 -0.0001200
2 220.5000000 -0.0009230
3 50.2600000 -0.0046890
4 14.2400000 -0.0176820
5 4.5810000 -0.0489020
6 1.5800000 -0.0960090
7 0.5640000 -0.1363800
8 0.0734500 0.5751020
S 1
1 0.0280500 1.0000000
S 1
1 0.0086400 1.0000000
P 3
1 1.5340000 0.0227840
2 0.2749000 0.1391070
3 0.0736200 0.5003750
P 1
1 0.0240300 1.0000000
P 1
1 0.0057900 1.0000000
D 1
1 0.1239000 1.0000000
D 1
1 0.0725000 1.0000000
2 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
1 0.1020000 1.0000000
D 1
1 1.0570000 1.0000000
D 1
1 0.2470000 1.0000000
2 9
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
S 1
1 0.0252600 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 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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@ -1,12 +1,12 @@
# Restricted or unrestricted KS calculation # Restricted or unrestricted KS calculation
LIM-RKS GOK-RKS
# exchange rung: # exchange rung:
# Hartree = 0 # Hartree = 0
# LDA = 1: RS51,RMFL20 # LDA = 1: RS51,RMFL20
# GGA = 2: RB88 # GGA = 2: RB88
# Hybrid = 4 # Hybrid = 4
# Hartree-Fock = 666 # Hartree-Fock = 666
666 HF 1 RS51
# correlation rung: # correlation rung:
# Hartree = 0 # Hartree = 0
# LDA = 1: RVWN5,RMFL20 # LDA = 1: RVWN5,RMFL20
@ -19,6 +19,6 @@
# 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)
1.0 0.0
# 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

6
input/molecule
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@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
2 1 1 0 0 2 2 2 0 0
# Znuc x y z # Znuc x y z
H 0.0 0.0 0.0 Li 0. 0. 0.
H 0.0 0.0 3.7 H 0. 0. 3.099

4
input/molecule.xyz
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@ -1,4 +1,4 @@
2 2
H 0.0000000000 0.0000000000 0.0000000000 Li 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.9579558213 H 0.0000000000 0.0000000000 1.6399202947

2
input/options
View File

@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS n_diis lin renorm # GF: maxSCF thresh DIIS n_diis lin renorm
256 0.00001 T 5 T 3 256 0.00001 T 5 T 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
256 0.00001 T 5 F F F F F F F 0.000 256 0.00001 T 5 F F F F F F T 0.000
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
T T T T T T
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift

78
input/weight
View File

@ -1,43 +1,49 @@
1 9 1 9
S 8
1 1469.0000000 0.0007660
2 220.5000000 0.0058920
3 50.2600000 0.0296710
4 14.2400000 0.1091800
5 4.5810000 0.2827890
6 1.5800000 0.4531230
7 0.5640000 0.2747740
8 0.0734500 0.0097510
S 8
1 1469.0000000 -0.0001200
2 220.5000000 -0.0009230
3 50.2600000 -0.0046890
4 14.2400000 -0.0176820
5 4.5810000 -0.0489020
6 1.5800000 -0.0960090
7 0.5640000 -0.1363800
8 0.0734500 0.5751020
S 1
1 0.0280500 1.0000000
S 1
1 0.0086400 1.0000000
P 3
1 1.5340000 0.0227840
2 0.2749000 0.1391070
3 0.0736200 0.5003750
P 1
1 0.0240300 1.0000000
P 1
1 0.0057900 1.0000000
D 1
1 0.1239000 1.0000000
D 1
1 0.0725000 1.0000000
2 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
1 0.1020000 1.0000000
D 1
1 1.0570000 1.0000000
D 1
1 0.2470000 1.0000000
2 9
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
S 1
1 0.0252600 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
P 1
1 0.1020000 1.0000000
D 1
1 1.0570000 1.0000000
D 1
1 0.2470000 1.0000000

109
src/QuAcK/G0T0.f90
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@ -32,10 +32,12 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
! Local variables ! Local variables
integer :: ispin integer :: ispin
integer :: iblock
integer :: nOOs,nOOt integer :: nOOs,nOOt
integer :: nVVs,nVVt integer :: nVVs,nVVt
double precision :: dERI double precision :: dERI
double precision :: xERI double precision :: xERI
double precision :: alpha
double precision :: EcRPA(nspin) double precision :: EcRPA(nspin)
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision :: EcAC(nspin) double precision :: EcAC(nspin)
@ -69,8 +71,11 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
! Dimensions of the pp-RPA linear reponse matrices ! Dimensions of the pp-RPA linear reponse matrices
nOOs = nO*(nO + 1)/2 nOOs = nO*nO
nVVs = nV*(nV + 1)/2 nVVs = nV*nV
! nOOs = nO*(nO + 1)/2
! nVVs = nV*(nV + 1)/2
nOOt = nO*(nO - 1)/2 nOOt = nO*(nO - 1)/2
nVVt = nV*(nV - 1)/2 nVVt = nV*(nV - 1)/2
@ -86,100 +91,76 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
SigT(nBas),Z(nBas),eG0T0(nBas)) SigT(nBas),Z(nBas),eG0T0(nBas))
!---------------------------------------------- !----------------------------------------------
! Singlet manifold ! alpha-beta block
!---------------------------------------------- !----------------------------------------------
ispin = 1 ispin = 1
iblock = 3
! Compute linear response ! Compute linear response
call linear_response_pp(ispin,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI(:,:,:,:), & call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI(:,:,:,:), &
Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:), & Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
EcRPA(ispin))
EcRPA(ispin) = 1d0*EcRPA(ispin) EcRPA(ispin) = 1d0*EcRPA(ispin)
call print_excitation('pp-RPA (N+2)',ispin,nVVs,Omega1s(:)) call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:))
call print_excitation('pp-RPA (N-2)',ispin,nOOs,Omega2s(:)) call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:))
!---------------------------------------------- !----------------------------------------------
! Triplet manifold ! alpha-alpha block
!---------------------------------------------- !----------------------------------------------
ispin = 2 ispin = 2
iblock = 4
! Compute linear response ! Compute linear response
call linear_response_pp(ispin,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI(:,:,:,:), & call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI(:,:,:,:), &
Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:), & Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
EcRPA(ispin))
EcRPA(ispin) = 3d0*EcRPA(ispin) EcRPA(ispin) = 2d0*EcRPA(ispin)
! EcRPA(ispin) = 3d0*EcRPA(ispin)
call print_excitation('pp-RPA (N+2)',ispin,nVVt,Omega1t(:)) call print_excitation('pp-RPA (N+2)',iblock,nVVt,Omega1t(:))
call print_excitation('pp-RPA (N-2)',ispin,nOOt,Omega2t(:)) call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:))
!---------------------------------------------- !----------------------------------------------
! Compute T-matrix version of the self-energy ! Compute T-matrix version of the self-energy
!---------------------------------------------- !----------------------------------------------
SigT(:) = 0d0 SigT(:) = 0d0
Z(:) = 0d0
ispin = 2 iblock = 3
dERI = +1d0 dERI = +1d0
xERI = -1d0 xERI = +0d0
alpha = +1d0
call excitation_density_Tmatrix(ispin,xERI,dERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), & call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,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(:,:,:)) X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
call self_energy_Tmatrix_diag(0.5d0,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), & call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), &
Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),SigT(:)) Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),SigT(:))
ispin = 1 call renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), &
dERI = +0d0 Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),Z(:))
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(:), & iblock = 4
Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),SigT(:)) dERI = +1d0
xERI = -1d0
alpha = +1d0
! Compute renormalization factor for T-matrix self-energy call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
! call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF(:), & call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), &
! Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:), & Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),SigT(:))
! Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:), &
! Z(:)) call renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), &
Z(:) = 1d0 Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),Z(:))
Z(:) = 1d0/(1d0 - Z(:))
!---------------------------------------------- !----------------------------------------------
! Solve the quasi-particle equation ! Solve the quasi-particle equation

2
src/QuAcK/QuAcK.f90
View File

@ -685,7 +685,7 @@ program QuAcK
if(doG0T0) then if(doG0T0) then
call cpu_time(start_G0T0) call cpu_time(start_G0T0)
call soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF) ! call soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA, & call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA, &
singlet_manifold,triplet_manifold,linGW,eta, & singlet_manifold,triplet_manifold,linGW,eta, &
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO_basis,eHF) nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO_basis,eHF)

62
src/QuAcK/excitation_density_Tmatrix.f90
View File

@ -104,7 +104,7 @@ subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,E
! Triplet manifold ! Triplet manifold
!---------------------------------------------- !----------------------------------------------
if(ispin == 2) then if(ispin == 2 .or. ispin == 4) then
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
@ -160,4 +160,64 @@ subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,E
end if end if
!----------------------------------------------
! alpha-beta block
!----------------------------------------------
if(ispin == 3) 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,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
kl = 0
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)
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)
end do
end do
kl = 0
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)
end do
end do
end do
end do
end do
end if
end subroutine excitation_density_Tmatrix end subroutine excitation_density_Tmatrix

14
src/QuAcK/linear_response_B_pp.f90
View File

@ -42,20 +42,20 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
end if end if
! Build the B matrix for the triplet manifold ! Build the alpha-beta block of the B matrix
if(ispin == 2) then if(ispin == 3) then
ab = 0 ab = 0
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do b=a+1,nBas-nR do b=nO+1,nBas-nR
ab = ab + 1 ab = ab + 1
ij = 0 ij = 0
do i=nC+1,nO do i=nC+1,nO
do j=i+1,nO do j=nC+1,nO
ij = ij + 1 ij = ij + 1
B_pp(ab,ij) = ERI(a,b,i,j) - ERI(a,b,j,i) B_pp(ab,ij) = ERI(a,b,i,j)
end do end do
end do end do
@ -64,9 +64,9 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
end if end if
! Build the B matrix for the spinorbital basis ! Build the B matrix for the triplet manifold, or alpha-alpha, or in the spin-orbital basis
if(ispin == 3) then if(ispin == 2 .or. ispin == 4) then
ab = 0 ab = 0
do a=nO+1,nBas-nR do a=nO+1,nBas-nR

12
src/QuAcK/linear_response_C_pp.f90
View File

@ -50,9 +50,9 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
end if end if
! Build C matrix for the triplet manifold ! Build C matrix for the triplet manifold, or alpha-alpha block, or in the spin-orbital basis
if(ispin == 2) then if(ispin == 2 .or. ispin == 4) then
ab = 0 ab = 0
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
@ -73,21 +73,21 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
end if end if
! Build C matrix for the spinorbital basis ! Build the alpha-beta block of the C matrix
if(ispin == 3) then if(ispin == 3) then
ab = 0 ab = 0
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do b=a+1,nBas-nR do b=nO+1,nBas-nR
ab = ab + 1 ab = ab + 1
cd = 0 cd = 0
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
do d=c+1,nBas-nR do d=nO+1,nBas-nR
cd = cd + 1 cd = cd + 1
C_pp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) & C_pp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ ERI(a,b,c,d) - ERI(a,b,d,c) + ERI(a,b,c,d)
end do end do
end do end do

12
src/QuAcK/linear_response_D_pp.f90
View File

@ -50,9 +50,9 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
end if end if
! Build the D matrix for the triplet manifold ! Build the D matrix for the triplet manifold, the alpha-alpha block, or in the spin-orbital basis
if(ispin == 2) then if(ispin == 2 .or. ispin == 4) then
ij = 0 ij = 0
do i=nC+1,nO do i=nC+1,nO
@ -73,21 +73,21 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
end if end if
! Build the D matrix for the spinorbital basis ! Build the alpha-beta block of the D matrix
if(ispin == 3) then if(ispin == 3) then
ij = 0 ij = 0
do i=nC+1,nO do i=nC+1,nO
do j=i+1,nO do j=nC+1,nO
ij = ij + 1 ij = ij + 1
kl = 0 kl = 0
do k=nC+1,nO do k=nC+1,nO
do l=k+1,nO do l=nC+1,nO
kl = kl + 1 kl = kl + 1
D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) & D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ ERI(i,j,k,l) - ERI(i,j,l,k) + ERI(i,j,k,l)
end do end do
end do end do

3
src/QuAcK/print_excitation.f90
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@ -19,7 +19,8 @@ subroutine print_excitation(method,ispin,nS,Omega)
if(ispin == 1) spin_manifold = 'singlet' if(ispin == 1) spin_manifold = 'singlet'
if(ispin == 2) spin_manifold = 'triplet' if(ispin == 2) spin_manifold = 'triplet'
if(ispin == 3) spin_manifold = 'spinorb' if(ispin == 3) spin_manifold = 'alp-bet'
if(ispin == 4) spin_manifold = 'alp-alp'
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'

65
src/QuAcK/renormalization_factor_Tmatrix.f90
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@ -1,6 +1,4 @@
subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e, & subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z)
Omega1s,rho1s,Omega2s,rho2s,Omega1t,rho1t,Omega2t,rho2t, &
Z)
! Compute renormalization factor of the T-matrix self-energy ! Compute renormalization factor of the T-matrix self-energy
@ -9,15 +7,16 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
! Input variables ! Input variables
double precision,intent(in) :: alpha
double precision,intent(in) :: eta double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR integer,intent(in) :: nBas,nC,nO,nV,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) 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) double precision,intent(in) :: rho2(nBas,nV,nOO)
! Local variables ! Local variables
@ -28,21 +27,13 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
double precision,intent(out) :: Z(nBas) double precision,intent(out) :: Z(nBas)
! Initialize
Z(:) = 0d0
!----------------------------------------------
! Singlet part of the T-matrix self-energy
!----------------------------------------------
! Occupied part of the T-matrix self-energy ! Occupied part of the T-matrix self-energy
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)
Z(p) = Z(p) + (rho1s(p,i,cd)/eps)**2 Z(p) = Z(p) - (rho1(p,i,cd)/eps)**2
enddo enddo
enddo enddo
enddo enddo
@ -51,41 +42,15 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
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)
Z(p) = Z(p) + (rho2s(p,a,kl)/eps)**2 Z(p) = Z(p) - (rho2(p,a,kl)/eps)**2
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)
Z(p) = Z(p) + (rho1t(p,i,cd)/eps)**2
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)
Z(p) = Z(p) + (rho2t(p,a,kl)/eps)**2
enddo enddo
enddo enddo
enddo enddo
! Compute renormalization factor from derivative of SigT ! Compute renormalization factor from derivative of SigT
Z(:) = 1d0/(1d0 + Z(:)) ! Z(:) = 1d0/(1d0 + Z(:))
end subroutine renormalization_factor_Tmatrix end subroutine renormalization_factor_Tmatrix

2
src/QuAcK/soG0T0.f90
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@ -75,7 +75,7 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
! Spinorbital basis ! Spinorbital basis
!---------------------------------------------- !----------------------------------------------
ispin = 3 ispin = 4
! Compute linear response ! Compute linear response

12
src/eDFT/RGIC_lda_exchange_derivative_discontinuity.f90
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@ -49,9 +49,15 @@ subroutine RGIC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rho
! Parameters for He ! Parameters for He
a = 1.9125735895875828d0 ! a = 1.9125735895875828d0
b = 2.715266992840757d0 ! b = 2.715266992840757d0
c = 2.1634223380633086d0 ! c = 2.1634223380633086d0
! Parameters for HNO
a = 0.0061158387543040335d0
b = -0.00005968703047293955d0
c = -0.00001692245714408755d0
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)))

12
src/eDFT/RGIC_lda_exchange_energy.f90
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@ -41,9 +41,15 @@ subroutine RGIC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
! Parameters for He ! Parameters for He
a = 1.9125735895875828d0 ! a = 1.9125735895875828d0
b = 2.715266992840757d0 ! b = 2.715266992840757d0
c = 2.1634223380633086d0 ! c = 2.1634223380633086d0
! Parameters for HNO
a = 0.0061158387543040335d0
b = -0.00005968703047293955d0
c = -0.00001692245714408755d0
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)

13
src/eDFT/RGIC_lda_exchange_individual_energy.f90
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@ -44,9 +44,16 @@ subroutine RGIC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,E
! Parameters for He ! Parameters for He
a = 1.9125735895875828d0 ! a = 1.9125735895875828d0
b = 2.715266992840757d0 ! b = 2.715266992840757d0
c = 2.1634223380633086d0 ! c = 2.1634223380633086d0
! Parameters for HNO
a = 0.0061158387543040335d0
b = -0.00005968703047293955d0
c = -0.00001692245714408755d0
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)

13
src/eDFT/RGIC_lda_exchange_potential.f90
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@ -44,9 +44,16 @@ subroutine RGIC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
! Parameters for He ! Parameters for He
a = 1.9125735895875828d0 ! a = 1.9125735895875828d0
b = 2.715266992840757d0 ! b = 2.715266992840757d0
c = 2.1634223380633086d0 ! c = 2.1634223380633086d0
! Parameters for HNO
a = 0.0061158387543040335d0
b = -0.00005968703047293955d0
c = -0.00001692245714408755d0
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)