diff --git a/examples/molecule.H2 b/examples/molecule.H2 index 8076140..cd43fec 100644 --- a/examples/molecule.H2 +++ b/examples/molecule.H2 @@ -2,4 +2,4 @@ 2 1 1 0 0 # Znuc x y z H 0.0 0.0 0.0 - H 0.0 0.0 1.4 + H 0.0 0.0 3.7 diff --git a/input/basis b/input/basis index dc1936c..a1f7a8d 100644 --- a/input/basis +++ b/input/basis @@ -1,43 +1,27 @@ -1 9 +1 5 S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 S 1 - 1 0.3258000 1.0000000 + 1 0.1220000 1.0000000 S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 + 1 0.0297400 1.0000000 P 1 - 1 1.4070000 1.0000000 + 1 0.7270000 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 -2 9 + 1 0.1410000 1.0000000 +2 5 S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 S 1 - 1 0.3258000 1.0000000 + 1 0.1220000 1.0000000 S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 + 1 0.0297400 1.0000000 P 1 - 1 1.4070000 1.0000000 + 1 0.7270000 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 + 1 0.1410000 1.0000000 diff --git a/input/dft b/input/dft index 0129234..01b4f72 100644 --- a/input/dft +++ b/input/dft @@ -1,24 +1,24 @@ # Restricted or unrestricted KS calculation - GOK-RKS + LIM-RKS # exchange rung: # Hartree = 0 # LDA = 1: RS51,RMFL20 # GGA = 2: RB88 # Hybrid = 4 # Hartree-Fock = 666 - 1 RGIC + 1 RGIC # correlation rung: # Hartree = 0 # LDA = 1: RVWN5,RMFL20 # GGA = 2: # Hybrid = 4: # Hartree-Fock = 666 - 0 H + 1 RMFL20 # quadrature grid SG-n 1 # Number of states in ensemble (nEns) 2 # Ensemble weights: wEns(1),...,wEns(nEns-1) - 0.625 + 0.5 # GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type 32 0.00001 T 5 1 1 diff --git a/input/molecule b/input/molecule index 8076140..cd43fec 100644 --- a/input/molecule +++ b/input/molecule @@ -2,4 +2,4 @@ 2 1 1 0 0 # Znuc x y z H 0.0 0.0 0.0 - H 0.0 0.0 1.4 + H 0.0 0.0 3.7 diff --git a/input/molecule.xyz b/input/molecule.xyz index 6edc99d..45af661 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,4 +1,4 @@ 2 H 0.0000000000 0.0000000000 0.0000000000 - H 0.0000000000 0.0000000000 0.7408481486 + H 0.0000000000 0.0000000000 1.9579558213 diff --git a/input/weight b/input/weight index dc1936c..a1f7a8d 100644 --- a/input/weight +++ b/input/weight @@ -1,43 +1,27 @@ -1 9 +1 5 S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 S 1 - 1 0.3258000 1.0000000 + 1 0.1220000 1.0000000 S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 + 1 0.0297400 1.0000000 P 1 - 1 1.4070000 1.0000000 + 1 0.7270000 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 -2 9 + 1 0.1410000 1.0000000 +2 5 S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 S 1 - 1 0.3258000 1.0000000 + 1 0.1220000 1.0000000 S 1 - 1 0.1027000 1.0000000 -S 1 - 1 0.0252600 1.0000000 + 1 0.0297400 1.0000000 P 1 - 1 1.4070000 1.0000000 + 1 0.7270000 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 + 1 0.1410000 1.0000000 diff --git a/src/QuAcK/G0T0.f90 b/src/QuAcK/G0T0.f90 index c0e8086..334908a 100644 --- a/src/QuAcK/G0T0.f90 +++ b/src/QuAcK/G0T0.f90 @@ -34,6 +34,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m integer :: ispin integer :: nOOs,nOOt integer :: nVVs,nVVt + double precision :: dERI + double precision :: xERI double precision :: EcRPA(nspin) double precision :: EcBSE(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 :: Y2s(:,:),Y2t(:,:) double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:) - double precision,allocatable :: rho1st(:,:,:),rho2st(:,:,:) double precision,allocatable :: SigT(:) double precision,allocatable :: Z(:) @@ -66,7 +67,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m write(*,*)'************************************************' write(*,*) -! Dimensions of the rr-RPA linear reponse matrices +! Dimensions of the pp-RPA linear reponse matrices nOOs = nO*(nO + 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), & Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), & rho1t(nBas,nO,nVVt),rho2t(nBas,nV,nOOt), & - rho1st(nBas,nO,nVVt),rho2st(nBas,nV,nOOt), & 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,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 !---------------------------------------------- -! rho2s(:,:,:) = 0d0 -! rho2t(:,:,:) = 0d0 -! rho2st(:,:,:) = 0d0 + SigT(:) = 0d0 - call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF(:), & - Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:), & - Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:), & - rho1st(:,:,:),rho2st(:,:,:),SigT(:)) + ispin = 2 + dERI = +1d0 + 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(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 - call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF(:), & - Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:), & - Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:), & - rho1st(:,:,:),rho2st(:,:,:),Z(:)) +! call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF(:), & +! Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:), & +! Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:), & +! Z(:)) + Z(:) = 1d0 !---------------------------------------------- ! Solve the quasi-particle equation diff --git a/src/QuAcK/excitation_density_Tmatrix.f90 b/src/QuAcK/excitation_density_Tmatrix.f90 index f5a9e26..1c225ec 100644 --- a/src/QuAcK/excitation_density_Tmatrix.f90 +++ b/src/QuAcK/excitation_density_Tmatrix.f90 @@ -1,5 +1,4 @@ -subroutine 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) +subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2) ! 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 + integer,intent(in) :: ispin + double precision,intent(in) :: dERI + double precision,intent(in) :: xERI integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) - integer,intent(in) :: nOOs - integer,intent(in) :: nOOt - double precision,intent(in) :: X1s(nVVs,nVVs) - double precision,intent(in) :: Y1s(nOOs,nVVs) - double precision,intent(in) :: X2s(nVVs,nOOs) - double precision,intent(in) :: Y2s(nOOs,nOOs) - 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) + integer,intent(in) :: nOO + integer,intent(in) :: nVV + double precision,intent(in) :: X1(nVV,nVV) + double precision,intent(in) :: Y1(nOO,nVV) + double precision,intent(in) :: X2(nVV,nOO) + double precision,intent(in) :: Y2(nOO,nOO) ! Local variables @@ -36,176 +32,132 @@ subroutine excitation_density_Tmatrix(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,ERI,r ! Output variables - double precision,intent(out) :: rho1s(nBas,nO,nVVs) - double precision,intent(out) :: rho2s(nBas,nV,nOOs) - 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) + double precision,intent(out) :: rho1(nBas,nO,nVV) + double precision,intent(out) :: rho2(nBas,nV,nOO) ! Initialization - rho1s(:,:,:) = 0d0 - rho2s(:,:,:) = 0d0 - rho1t(:,:,:) = 0d0 - rho2t(:,:,:) = 0d0 - rho1st(:,:,:) = 0d0 - rho2st(:,:,:) = 0d0 + rho1(:,:,:) = 0d0 + rho2(:,:,:) = 0d0 !---------------------------------------------- ! Singlet manifold !---------------------------------------------- - do p=nC+1,nBas-nR + if(ispin == 1) then - do i=nC+1,nO - do ab=1,nVVs - - cd = 0 - do c=nO+1,nBas-nR - do d=c,nBas-nR - cd = cd + 1 - rho1s(p,i,ab) = rho1s(p,i,ab) + 2.0d0*ERI(p,i,c,d)*X1s(cd,ab) + 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=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 - - kl = 0 - do k=nC+1,nO - do l=k,nO - kl = kl + 1 - rho1s(p,i,ab) = rho1s(p,i,ab) + 2.0d0*ERI(p,i,k,l)*Y1s(kl,ab) + + kl = 0 + 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) + 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 - do a=1,nV-nR - 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 + end if !---------------------------------------------- ! Triplet manifold !---------------------------------------------- - do p=nC+1,nBas-nR + if(ispin == 2) then - 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 - rho1t(p,i,ab) = rho1t(p,i,ab) + 1d0*(ERI(p,i,c,d) - ERI(p,i,d,c))*X1t(cd,ab) + 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=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 - - kl = 0 - do k=nC+1,nO - do l=k+1,nO - 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) + + kl = 0 + 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) + 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 - 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 - 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 if end subroutine excitation_density_Tmatrix diff --git a/src/QuAcK/renormalization_factor_Tmatrix.f90 b/src/QuAcK/renormalization_factor_Tmatrix.f90 index d6326c3..ce4be02 100644 --- a/src/QuAcK/renormalization_factor_Tmatrix.f90 +++ b/src/QuAcK/renormalization_factor_Tmatrix.f90 @@ -1,6 +1,6 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e, & Omega1s,rho1s,Omega2s,rho2s,Omega1t,rho1t,Omega2t,rho2t, & - rho1st,rho2st,Z) + Z) ! 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 double precision,intent(in) :: e(nBas) 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) :: 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 @@ -69,7 +69,6 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV do cd=1,nVVt eps = e(p) + e(i) - Omega1t(cd) Z(p) = Z(p) + (rho1t(p,i,cd)/eps)**2 - Z(p) = Z(p) + (rho1st(p,i,cd)/eps)**2 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 eps = e(p) + e(nO+a) - Omega2t(kl) Z(p) = Z(p) + (rho2t(p,a,kl)/eps)**2 - Z(p) = Z(p) + (rho2st(p,a,kl)/eps)**2 enddo enddo enddo diff --git a/src/QuAcK/self_energy_Tmatrix_diag.f90 b/src/QuAcK/self_energy_Tmatrix_diag.f90 index 73e4ad1..ae68d74 100644 --- a/src/QuAcK/self_energy_Tmatrix_diag.f90 +++ b/src/QuAcK/self_energy_Tmatrix_diag.f90 @@ -1,6 +1,4 @@ -subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e, & - Omega1s,rho1s,Omega2s,rho2s,Omega1t,rho1t,Omega2t,rho2t, & - rho1st,rho2st,SigT) +subroutine self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT) ! 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 + double precision,intent(in) :: alpha double precision,intent(in) :: eta integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR - integer,intent(in) :: nOOs,nOOt - integer,intent(in) :: nVVs,nVVt + integer,intent(in) :: nOO + integer,intent(in) :: nVV double precision,intent(in) :: e(nBas) - 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) :: Omega2s(nOOs),Omega2t(nOOt) - double precision,intent(in) :: rho2s(nBas,nV,nOOs),rho2t(nBas,nV,nOOt),rho2st(nBas,nV,nOOt) + double precision,intent(in) :: Omega1(nVV) + double precision,intent(in) :: rho1(nBas,nO,nVV) + double precision,intent(in) :: Omega2(nOO) + double precision,intent(in) :: rho2(nBas,nV,nOO) ! 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) -! Initialization - - SigT(:) = 0d0 - !---------------------------------------------- ! 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 i=nC+1,nO - do cd=1,nVVs - eps = e(p) + e(i) - Omega1s(cd) - SigT(p) = SigT(p) + rho1s(p,i,cd)**2/eps + do cd=1,nVV + eps = e(p) + e(i) - Omega1(cd) + SigT(p) = SigT(p) + alpha*rho1(p,i,cd)**2/eps 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 a=1,nV-nR - do kl=1,nOOs - eps = e(p) + e(nO+a) - Omega2s(kl) - SigT(p) = SigT(p) + rho2s(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 + do kl=1,nOO + eps = e(p) + e(nO+a) - Omega2(kl) + SigT(p) = SigT(p) + alpha*rho2(p,a,kl)**2/eps enddo enddo enddo diff --git a/src/QuAcK/soG0T0.f90 b/src/QuAcK/soG0T0.f90 index 79d2c27..77ebc35 100644 --- a/src/QuAcK/soG0T0.f90 +++ b/src/QuAcK/soG0T0.f90 @@ -88,9 +88,6 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF) ! Compute excitation densities for the T-matrix - rho1(:,:,:) = 0d0 - rho2(:,:,:) = 0d0 - call excitation_density_Tmatrix_so(nBas2,nC2,nO2,nV2,nR2,nOO,nVV,sERI(:,:,:,:), & 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 !---------------------------------------------- -! rho2(:,:,:) = 0d0 - call self_energy_Tmatrix_diag_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:), & Omega1(:),rho1(:,:,:),Omega2(:),rho2(:,:,:), & SigT(:)) diff --git a/src/eDFT/RGIC_lda_exchange_derivative_discontinuity.f90 b/src/eDFT/RGIC_lda_exchange_derivative_discontinuity.f90 index 00eda1f..bc96f43 100644 --- a/src/eDFT/RGIC_lda_exchange_derivative_discontinuity.f90 +++ b/src/eDFT/RGIC_lda_exchange_derivative_discontinuity.f90 @@ -34,12 +34,27 @@ subroutine RGIC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rho ! Compute correlation energy for ground- and doubly-excited states - a = + 0.5751782560799208d0 - b = - 0.021108186591137282d0 - c = - 0.36718902716347124d0 + +! Parameters for H2 at equilibrium + +! 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) - 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 dExdw(:) = 0d0 diff --git a/src/eDFT/RGIC_lda_exchange_energy.f90 b/src/eDFT/RGIC_lda_exchange_energy.f90 index f8f0460..4c16b47 100644 --- a/src/eDFT/RGIC_lda_exchange_energy.f90 +++ b/src/eDFT/RGIC_lda_exchange_energy.f90 @@ -25,11 +25,25 @@ subroutine RGIC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex) double precision :: Ex -! Weight-denepdent Cx coefficient +! Weight-dependent Cx coefficient - a = + 0.5751782560799208d0 - b = - 0.021108186591137282d0 - c = - 0.36718902716347124d0 +! Parameters for H2 at equilibrium + +! 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) CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2) diff --git a/src/eDFT/RGIC_lda_exchange_individual_energy.f90 b/src/eDFT/RGIC_lda_exchange_individual_energy.f90 index c73c9bc..b1730bf 100644 --- a/src/eDFT/RGIC_lda_exchange_individual_energy.f90 +++ b/src/eDFT/RGIC_lda_exchange_individual_energy.f90 @@ -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 - a = + 0.5751782560799208d0 - b = - 0.021108186591137282d0 - c = - 0.36718902716347124d0 + +! Parameters for H2 at equilibrium + +! 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) CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2) diff --git a/src/eDFT/RGIC_lda_exchange_potential.f90 b/src/eDFT/RGIC_lda_exchange_potential.f90 index 5ed81a1..468ef27 100644 --- a/src/eDFT/RGIC_lda_exchange_potential.f90 +++ b/src/eDFT/RGIC_lda_exchange_potential.f90 @@ -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 - a = + 0.5751782560799208d0 - b = - 0.021108186591137282d0 - c = - 0.36718902716347124d0 + +! Parameters for H2 at equilibrium + +! 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) CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)