diff --git a/input/dft b/input/dft index b48d7c9..aaee5fd 100644 --- a/input/dft +++ b/input/dft @@ -6,24 +6,24 @@ # GGA = 2: B88,G96,PBE # MGGA = 3: # Hybrid = 4 HF,B3LYP,PBE -1 S51 +1 S51 # correlation rung: # Hartree = 0: H # LDA = 1: PW92,VWN3,VWN5,eVWN5 # GGA = 2: LYP,PBE # MGGA = 3: # Hybrid = 4: HF,B3LYP,PBE -1 VWN5 +1 VWN5 # quadrature grid SG-n 1 # Number of states in ensemble (nEns) -2 +4 # occupation numbers -1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -36,8 +36,8 @@ F # Parameters for CC weight-dependent exchange functional 4 -0.642674 -0.07818 -0.0280307 0.00144198 -0.254939 -0.0893405 0.00765581 0. +-0.718713,-0.133321,0.226288,-0.250718 +-0.525899,0.687216,-0.13866,-0.0226579 0.0 0.0 0.0 0.0 # choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2 1 diff --git a/input/methods b/input/methods index 688d56a..2021856 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - T F F F + F T F F # MP2* MP3 MP2-F12 F F F # CCD pCCD DCD CCSD CCSD(T) @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* ufG0W0 ufGW - T F F F F + F F F F F # G0T0 evGT qsGT T F F # MCMP2 diff --git a/input/options b/input/options index e49c53c..32acad5 100644 --- a/input/options +++ b/input/options @@ -15,6 +15,6 @@ # ACFDT: AC Kx XBS F F T # BSE: BSE dBSE dTDA evDyn - T T T F + F F T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/mol/h2.xyz b/mol/h2.xyz index 3a1f2fe..9e53116 100644 --- a/mol/h2.xyz +++ b/mol/h2.xyz @@ -1,4 +1,4 @@ 2 - + H 0. 0. 0. H 0. 0. 0.741 diff --git a/src/GT/UG0T0.f90 b/src/GT/UG0T0.f90 new file mode 100644 index 0000000..0c5f7a5 --- /dev/null +++ b/src/GT/UG0T0.f90 @@ -0,0 +1,301 @@ +subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & + spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV, & + nR,nS,ENuc,EUHF,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, & + dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0) + +! Perform one-shot calculation with a T-matrix self-energy (G0T0) + + implicit none + include 'parameters.h' + +! Input variables + + logical,intent(in) :: doACFDT + logical,intent(in) :: exchange_kernel + logical,intent(in) :: doXBS + logical,intent(in) :: BSE + logical,intent(in) :: TDA_T + logical,intent(in) :: TDA + logical,intent(in) :: dBSE + logical,intent(in) :: dTDA + logical,intent(in) :: evDyn + logical,intent(in) :: spin_conserved + logical,intent(in) :: spin_flip + logical,intent(in) :: linearize + double precision,intent(in) :: eta + logical,intent(in) :: regularize + + integer,intent(in) :: nBas + integer,intent(in) :: nC(nspin) + integer,intent(in) :: nO(nspin) + integer,intent(in) :: nV(nspin) + integer,intent(in) :: nR(nspin) + integer,intent(in) :: nS(nspin) + double precision,intent(in) :: ENuc + double precision,intent(in) :: EUHF + double precision,intent(in) :: Vxc(nBas,nspin) + double precision,intent(in) :: eHF(nBas,nspin) + double precision,intent(in) :: cHF(nBas,nBas,nspin) + double precision,intent(in) :: PHF(nBas,nBas,nspin) + double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) + double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas) + double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas) + double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas) + double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart) + double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart) + +! Local variables + + integer :: ispin,is + integer :: iblock + integer :: nH_sc,nH_sf,nHaa,nHab,nHbb + integer :: nP_sc,nP_sf,nPaa,nPab,nPbb + double precision :: EcRPA(nspin),Ecaa,Ecbb + double precision :: EcBSE(nspin) + double precision :: EcAC(nspin) + double precision :: EcGM + double precision,allocatable :: Omega1ab(:),Omega1aa(:),Omega1bb(:) + double precision,allocatable :: X1ab(:,:),X1aa(:,:),X1bb(:,:) + double precision,allocatable :: Y1ab(:,:),Y1aa(:,:),Y1bb(:,:) + double precision,allocatable :: rho1ab(:,:,:),rho1aa(:,:,:),rho1bb(:,:,:) + double precision,allocatable :: Omega2ab(:),Omega2aa(:),Omega2bb(:) + double precision,allocatable :: X2ab(:,:),X2aa(:,:),X2bb(:,:) + double precision,allocatable :: Y2ab(:,:),Y2aa(:,:),Y2bb(:,:) + double precision,allocatable :: rho2ab(:,:,:),rho2aa(:,:,:),rho2bb(:,:,:) + double precision,allocatable :: SigX(:,:) + double precision,allocatable :: SigT(:,:) + double precision,allocatable :: Z(:,:) + +! Output variables + + double precision,intent(out) :: eG0T0(nBas,nspin) + +! Hello world + + write(*,*) + write(*,*)'************************************************' + write(*,*)'| One-shot G0T0 calculation |' + write(*,*)'| *** Unrestricted version *** |' + write(*,*)'************************************************' + write(*,*) + +! Dimensions of the pp-URPA linear reponse matrices + + nPaa = nV(1)*(nV(1)-1)/2 + nPbb = nV(2)*(nV(2)-1)/2 + + nHaa = nO(1)*(nO(1)-1)/2; + nHbb = nO(2)*(nO(2)-1)/2; + + nPab = nV(1)*nV(2) + nHab = nO(1)*nO(2) + + nP_sc = nPab + nH_sc = nHab + + nP_sf = nPaa + nPbb + nH_sf = nHaa + nHbb + + +! Memory allocation + + allocate(Omega1ab(nPab),X1ab(nPab,nPab),Y1ab(nHab,nPab), & + Omega2ab(nHab),X2ab(nPab,nHab),Y2ab(nHab,nHab), & + rho1ab(nBas,nBas,nPab),rho2ab(nBas,nBas,nHab), & + Omega1aa(nPaa),X1aa(nPaa,nPaa),Y1aa(nHaa,nPaa), & + Omega2aa(nHaa),X2aa(nPaa,nHaa),Y2aa(nHaa,nHaa), & + rho1aa(nBas,nBas,nPaa),rho2aa(nBas,nBas,nHaa), & + Omega1bb(nPbb),X1bb(nPbb,nPbb),Y1bb(nHbb,nPbb), & + rho1bb(nBas,nBas,nPbb),rho2bb(nBas,nBas,nHbb), & + SigX(nBas,nspin),SigT(nBas,nspin),Z(nBas,nspin)) + +!---------------------------------------------- +! alpha-beta block +!---------------------------------------------- + + ispin = 1 + iblock = 1 +! iblock = 1 + +! Compute linear response + + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eHF,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, & + Omega2ab,X2ab,Y2ab,EcRPA(ispin)) + +! EcRPA(ispin) = 1d0*EcRPA(ispin) + + call print_excitation('pp-RPA (N+2)',iblock,nPab,Omega1ab(:)) + call print_excitation('pp-RPA (N-2)',iblock,nHab,Omega2ab(:)) + +!---------------------------------------------- +! alpha-alpha block +!---------------------------------------------- + + ispin = 2 + iblock = 2 + +! Compute linear response + + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nP_sf,nHaa,nHab,nHbb,nH_sc,1d0,eHF,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, & + Omega2aa,X2aa,Y2aa,EcRPA(ispin)) + + +! EcRPA(ispin) = 2d0*EcRPA(ispin) +! EcRPA(ispin) = 3d0*EcRPA(ispin) + + call print_excitation('pp-RPA (N+2)',iblock,nPaa,Omega1aa(:)) + call print_excitation('pp-RPA (N-2)',iblock,nHaa,Omega2aa(:)) + +!---------------------------------------------- +! beta-beta block +!---------------------------------------------- + + ispin = 2 + iblock = 3 + +! Compute linear response + + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nP_sc,nHaa,nHab,nHbb,nH_sf,1d0,eHF,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, & + Omega2bb,X2bb,Y2bb,EcRPA(ispin)) + + +! EcRPA(ispin) = 2d0*EcRPA(ispin) +! EcRPA(ispin) = 3d0*EcRPA(ispin) + + call print_excitation('pp-RPA (N+2)',iblock,nPbb,Omega1bb(:)) + call print_excitation('pp-RPA (N-2)',iblock,nHbb,Omega2bb(:)) + +!---------------------------------------------- +! Compute T-matrix version of the self-energy +!---------------------------------------------- + + EcGM = 0d0 + SigT(:,:) = 0d0 + Z(:,:) = 0d0 + +!alpha-beta block + ispin = 1 + iblock = 1 + + call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHab,nPab, & + ERI_aaaa,ERI_aabb,ERI_bbbb,X1ab,Y1ab, & + rho1ab,X2ab,Y2ab,rho2ab) + + call unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nHab,nPab,eHF, & + Omega1ab,rho1ab,Omega2ab,rho2ab,EcGM,SigT) + + call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHab,nPab,eHF, & + Omega1ab,rho1ab,Omega2ab,rho2ab,Z) +!alpha-alpha block + ispin = 2 + iblock = 2 + + call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHaa,nPaa, & + ERI_aaaa,ERI_aabb,ERI_bbbb,X1aa,Y1aa, & + rho1aa,X2aa,Y2aa,rho2aa) + + call unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nHaa,nPaa,eHF, & + Omega1aa,rho1aa,Omega2aa,rho2aa,EcGM,SigT) + + call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHaa,nPaa,eHF, & + Omega1aa,rho1aa,Omega2aa,rho2aa,Z) +!beta-beta block + ispin = 2 + iblock = 3 + + call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHbb,nPbb, & + ERI_aaaa,ERI_aabb,ERI_bbbb,X1bb,Y1bb, & + rho1bb,X2bb,Y2bb,rho2bb) + + call unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nHbb,nPbb,eHF, & + Omega1bb,rho1bb,Omega2bb,rho2bb,EcGM,SigT) + + call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHbb,nPbb,eHF, & + Omega1bb,rho1bb,Omega2bb,rho2bb,Z) + + + Z(:,:) = 1d0/(1d0 - Z(:,:)) + +!---------------------------------------------- +! Compute the exchange part of the self-energy +!---------------------------------------------- + + do is=1,nspin + call self_energy_exchange_diag(nBas,cHF(:,:,is),PHF(:,:,is),ERI,SigX(:,is)) + end do + +!---------------------------------------------- +! Solve the quasi-particle equation +!---------------------------------------------- + + if(linearize) then + +! eG0T0(:) = eHF(:) + Z(:)*SigT(:) + eG0T0(:,:) = eHF(:,:) + Z(:,:)*(SigX(:,:) + SigT(:,:) - Vxc(:,:)) + +! call matout(nBas,1,SigX) +! call matout(nBas,1,Vxc) + + else + + eG0T0(:,:) = eHF(:,:) + SigX(:,:) + SigT(:,:) - Vxc(:,:) + + end if + +!---------------------------------------------- +! Dump results +!---------------------------------------------- + +! Compute the ppRPA correlation energy + +!alpha-beta block + + ispin = 1 + iblock = 1 + + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eG0T0,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, & + Omega2ab,X2ab,Y2ab,EcRPA(ispin)) + +!alpha-alpha block + + ispin = 2 + iblock = 2 + + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eG0T0,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, & + Omega2aa,X2aa,Y2aa,EcRPA(ispin)) + + Ecaa = EcRPA(2) + +!beta-beta block + + iblock = 3 + + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eG0T0,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, & + Omega2bb,X2bb,Y2bb,EcRPA(ispin)) + + Ecbb = EcRPA(2) + EcRPA(2) = Ecaa + Ecbb + EcRPA(1) = EcRPA(1) - EcRPA(2) + EcRPA(2) = 3d0*EcRPA(2) + +! call print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eG0T0,EcGM,EcRPA) + +! Free memory + + deallocate(Omega1ab,X1ab,Y1ab,Omega2ab,X2ab,Y2ab,rho1ab,rho2ab, & + Omega1aa,X1aa,Y1aa,Omega2aa,X2aa,Y2aa,rho1aa,rho2aa, & + Omega1bb,X1bb,Y1bb,Omega2bb,X2bb,Y2bb,rho1bb,rho2bb) + +end subroutine UG0T0 diff --git a/src/GT/unrestricted_excitation_density_Tmatrix.f90 b/src/GT/unrestricted_excitation_density_Tmatrix.f90 new file mode 100644 index 0000000..178b17d --- /dev/null +++ b/src/GT/unrestricted_excitation_density_Tmatrix.f90 @@ -0,0 +1,222 @@ +subroutine unrestricted_excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nH,nP,ERI_aaaa,ERI_aabb,ERI_bbbb,X1,Y1,rho1,X2,Y2,rho2) + +! Compute excitation densities for T-matrix self-energy + + implicit none + include 'parameters.h' + +! Input variables + + integer,intent(in) :: ispin + integer,intent(in) :: nBas + integer,intent(in) :: nC(nspin) + integer,intent(in) :: nO(nspin) + integer,intent(in) :: nV(nspin) + integer,intent(in) :: nR(nspin) + double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas) + double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas) + double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas) + integer,intent(in) :: nH + integer,intent(in) :: nP + double precision,intent(in) :: X1(nP,nP) + double precision,intent(in) :: Y1(nH,nP) + double precision,intent(in) :: X2(nP,nH) + double precision,intent(in) :: Y2(nH,nH) + +! Local variables + + integer :: i,j,k,l + integer :: a,b,c,d + integer :: p,q + integer :: ab,cd,ij,kl + double precision,external :: Kronecker_delta + +! Output variables + + double precision,intent(out) :: rho1(nBas,nBas,nP) + double precision,intent(out) :: rho2(nBas,nBas,nH) + +! Initialization + + rho1(:,:,:) = 0d0 + rho2(:,:,:) = 0d0 + +!---------------------------------------------- +! alpha-beta block +!---------------------------------------------- + + if(ispin == 1) then + + do p=nC(1)+1,nBas-nR(1) + do q=nC(2)+1,nBas-nR(2) + do ab=1,nP + cd = 0 + do c=nO(1)+1,nBas-nR(1) + do d=nO(2),nBas-nR(1) + cd = cd + 1 + + rho1(p,q,ab) = rho1(p,q,ab) & + + (1d0*ERI_aabb(p,q,c,d) + 0d0*ERI_aabb(p,q,d,c))*X1(cd,ab) + + end do + end do + + kl = 0 + do k=nC(1)+1,nO(1) + do l=nC(1)+1,nO(1) + kl = kl + 1 + + rho1(p,q,ab) = rho1(p,q,ab) & + + (1d0*ERI_aabb(p,q,k,l) + 0d0*ERI_aabb(p,q,l,k))*Y1(kl,ab) + + end do + end do + end do + + + ij = 0 + do i=nC(1)+1,nO(1) + do j=nC(2)+1,nO(2) + ij = ij + 1 + + cd = 0 + do c=nO(1)+1,nBas-nR(1) + do d=nO(2)+1,nBas-nR(2) + cd = cd + 1 + rho2(p,q,ij) = rho2(p,q,ij) & + + (1d0*ERI_aabb(p,q,c,d) + 0d0*ERI_aabb(p,q,d,c))*X2(cd,ij) + + end do + end do + + kl = 0 + do k=nC(1)+1,nO(1) + do l=nC(1)+1,nO(1) + kl = kl + 1 + rho2(p,q,ij) = rho2(p,q,ij) & + + (1d0*ERI_aabb(p,q,k,l) + 0d0*ERI_aabb(p,q,l,k))*Y2(kl,ij) + + end do + end do + + end do + end do + + end do + end do + + end if + +!---------------------------------------------- +! alpha-alpha block +!---------------------------------------------- + + if(ispin == 2) then + + do p=nC(1)+1,nBas-nR(1) + do q=nC(1)+1,nBas-nR(1) + + do ab=1,nP + + cd = 0 + do c=nO(1)+1,nBas-nR(1) + do d=c+1,nBas-nR(1) + cd = cd + 1 + rho1(p,q,ab) = rho1(p,q,ab) & + + (ERI_aaaa(p,q,c,d) - ERI_aaaa(p,q,d,c))*X1(cd,ab) + end do + end do + + kl = 0 + do k=nC(1)+1,nO(1) + do l=k+1,nO(1) + kl = kl + 1 + rho1(p,q,ab) = rho1(p,q,ab) & + + (ERI_aaaa(p,q,k,l) - ERI_aaaa(p,q,l,k))*Y1(kl,ab) + end do + end do + + end do + + do ij=1,nH + + cd = 0 + do c=nO(1)+1,nBas-nR(1) + do d=c+1,nBas-nR(1) + cd = cd + 1 + rho2(p,q,ij) = rho2(p,q,ij) & + + (ERI_aaaa(p,q,c,d) - ERI_aaaa(p,q,d,c))*X2(cd,ij) + end do + end do + + kl = 0 + do k=nC(1)+1,nO(1) + do l=k+1,nO(1) + kl = kl + 1 + rho2(p,q,ij) = rho2(p,q,ij) & + + (ERI_aaaa(p,q,k,l) - ERI_aaaa(p,q,l,k))*Y2(kl,ij) + end do + end do + + end do + + end do + end do + + end if + +!---------------------------------------------- +! beta-beta block +!---------------------------------------------- + + if(ispin == 3) then + + do p=nC(2)+1,nBas-nR(2) + do q=nC(2)+1,nBas-nR(2) + + do ab=1,nP + + cd = 0 + do c=nO(2)+1,nBas-nR(2) + do d=c+1,nBas-nR(2) + cd = cd + 1 + rho1(p,q,ab) = rho1(p,q,ab) + (ERI_bbbb(p,q,c,d)-ERI_bbbb(p,q,d,c))*X1(cd,ab) + end do + end do + + kl = 0 + do k=nC(2)+1,nO(2) + do l=k+1,nO(2) + kl = kl + 1 + rho1(p,q,ab) = rho1(p,q,ab) + (ERI_bbbb(p,q,k,l)-ERI_bbbb(p,q,l,k))*Y1(kl,ab) + end do + end do + + end do + + do ij=1,nH + + cd = 0 + do c=nO(2)+1,nBas-nR(2) + do d=c+1,nBas-nR(2) + cd = cd + 1 + rho2(p,q,ij) = rho2(p,q,ij) + (ERI_bbbb(p,q,c,d)-ERI_bbbb(p,q,d,c))*X2(cd,ij) + end do + end do + + kl = 0 + do k=nC(2)+1,nO(2) + do l=k+1,nO(2) + kl = kl + 1 + rho2(p,q,ij) = rho2(p,q,ij) + (ERI_bbbb(p,q,k,l)-ERI_bbbb(p,q,l,k))*Y2(kl,ij) + end do + end do + + end do + + end do + end do + + end if + +end subroutine unrestricted_excitation_density_Tmatrix diff --git a/src/GT/unrestricted_renormalization_factor_Tmatrix.f90 b/src/GT/unrestricted_renormalization_factor_Tmatrix.f90 new file mode 100644 index 0000000..94635f7 --- /dev/null +++ b/src/GT/unrestricted_renormalization_factor_Tmatrix.f90 @@ -0,0 +1,81 @@ +subroutine unrestricted_renormalization_factor_Tmatrix(ispin,eta,nBas,nC,nO,nV,nR,nH,nP,e,Omega1,rho1,Omega2,rho2,Z) + +! Compute renormalization factor of the T-matrix self-energy + + implicit none + include 'parameters.h' + +! Input variables + + double precision,intent(in) :: eta + integer,intent(in) :: nBas,nC(nspin),nO(nspin),nV(nspin),nR(nspin) + integer,intent(in) :: nH,ispin + integer,intent(in) :: nP + double precision,intent(in) :: e(nBas,nspin) + double precision,intent(in) :: Omega1(nP) + double precision,intent(in) :: rho1(nBas,nBas,nP,nspin) + double precision,intent(in) :: Omega2(nH) + double precision,intent(in) :: rho2(nBas,nBas,nH,nspin) + +! Local variables + + integer :: i,a,p,cd,kl + double precision :: eps + +! Output variables + + double precision,intent(out) :: Z(nBas,nspin) + +! Occupied part of the T-matrix self-energy + + if(ispin==1) then + + do p=nC(1)+1,nBas-nR(1) + do i=nC(1)+1,nO(1) + do cd=1,nP + eps = e(p,1) + e(i,1) - Omega1(cd) + Z(p,1) = Z(p,1) - rho1(p,i,cd,1)**2*(eps/(eps**2 + eta**2))**2 + enddo + enddo + enddo + +! Virtual part of the T-matrix self-energy + + do p=nC(1)+1,nBas-nR(1) + do a=nO(1)+1,nBas-nR(1) + do kl=1,nH + eps = e(p,1) + e(a,1) - Omega2(kl) + Z(p,1) = Z(p,1) - rho2(p,a,kl,1)**2*(eps/(eps**2 + eta**2))**2 + enddo + enddo + enddo + + end if + +! Occupied part of the T-matrix self-energy + + if(ispin==2) then + + do p=nC(2)+1,nBas-nR(2) + do i=nC(2)+1,nO(2) + do cd=1,nP + eps = e(p,2) + e(i,2) - Omega1(cd) + Z(p,2) = Z(p,2) - rho1(p,i,cd,2)**2*(eps/(eps**2 + eta**2))**2 + enddo + enddo + enddo + +! Virtual part of the T-matrix self-energy + + do p=nC(2)+1,nBas-nR(2) + do a=nO(2)+1,nBas-nR(2) + do kl=1,nH + eps = e(p,2) + e(a,2) - Omega2(kl) + Z(p,2) = Z(p,2) - rho2(p,a,kl,2)**2*(eps/(eps**2 + eta**2))**2 + enddo + enddo + enddo + + end if + +end subroutine unrestricted_renormalization_factor_Tmatrix diff --git a/src/GT/unrestricted_self_energy_Tmatrix_diag.f90 b/src/GT/unrestricted_self_energy_Tmatrix_diag.f90 new file mode 100644 index 0000000..b5311ce --- /dev/null +++ b/src/GT/unrestricted_self_energy_Tmatrix_diag.f90 @@ -0,0 +1,147 @@ +subroutine unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nH,nP,e,Omega1,rho1,Omega2,rho2,EcGM,SigT) + +! Compute diagonal of the correlation part of the T-matrix self-energy + + implicit none + include 'parameters.h' + +! Input variables + + double precision,intent(in) :: eta + integer,intent(in) :: nBas + integer,intent(in) :: nC(nspin) + integer,intent(in) :: nO(nspin) + integer,intent(in) :: nV(nspin) + integer,intent(in) :: nR(nspin) + integer,intent(in) :: nH,ispin + integer,intent(in) :: nP + double precision,intent(in) :: e(nBas,nspin) + double precision,intent(in) :: Omega1(nP) + double precision,intent(in) :: rho1(nBas,nBas,nP,nspin) + double precision,intent(in) :: Omega2(nH) + double precision,intent(in) :: rho2(nBas,nBas,nH,nspin) + +! Local variables + + integer :: i,j,a,b,p,cd,kl + double precision :: eps + +! Output variables + + double precision,intent(inout) :: EcGM(nspin) + double precision,intent(inout) :: SigT(nBas,nspin) + +!---------------------------------------------- +! Occupied part of the T-matrix self-energy +!---------------------------------------------- + + if(ispin==1) then + + do p=nC(1)+1,nBas-nR(1) + do i=nC(1)+1,nO(1) + do cd=1,nP + eps = e(p,1) + e(i,1) - Omega1(cd) + SigT(p,1) = SigT(p,1) + rho1(p,i,cd,1)**2*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + end if + +!beta part + + if(ispin==2) then + + do p=nC(2)+1,nBas-nR(2) + do i=nC(2)+1,nO(2) + do cd=1,nP + eps = e(p,2) + e(i,2) - Omega1(cd) + SigT(p,2) = SigT(p,2) + rho1(p,i,cd,2)**2*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + end if + +!---------------------------------------------- +! Virtual part of the T-matrix self-energy +!---------------------------------------------- + + !alpha part + + if(ispin==1) then + + do p=nC(1)+1,nBas-nR(1) + do a=nO(1)+1,nBas-nR(1) + do kl=1,nH + eps = e(p,1) + e(a,1) - Omega2(kl) + SigT(p,1) = SigT(p,1) + rho2(p,a,kl,1)**2*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + end if + + !alpha part + + if(ispin==2) then + + do p=nC(2)+1,nBas-nR(2) + do a=nO(2)+1,nBas-nR(2) + do kl=1,nH + eps = e(p,2) + e(a,2) - Omega2(kl) + SigT(p,2) = SigT(p,2) + rho2(p,a,kl,2)**2*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + end if + +!---------------------------------------------- +! Galitskii-Migdal correlation energy +!---------------------------------------------- + if(ispin==1) then + + do i=nC(1)+1,nO(1) + do j=nC(1)+1,nO(1) + do cd=1,nP + eps = e(i,1) + e(j,1) - Omega1(cd) + EcGM(1) = EcGM(1) + rho1(i,j,cd,1)*rho1(i,j,cd,1)*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + do a=nO(1)+1,nBas-nR(1) + do b=nO(1)+1,nBas-nR(1) + do kl=1,nH + eps = e(a,1) + e(b,1) - Omega2(kl) + EcGM(1) = EcGM(1) - rho2(a,b,kl,1)*rho2(a,b,kl,1)*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + end if + + if(ispin==2) then + + do i=nC(2)+1,nO(2) + do j=nC(2)+1,nO(2) + do cd=1,nP + eps = e(i,2) + e(j,2) - Omega1(cd) + EcGM(2) = EcGM(2) + rho1(i,j,cd,2)*rho1(i,j,cd,2)*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + do a=nO(2)+1,nBas-nR(2) + do b=nO(2)+1,nBas-nR(2) + do kl=1,nH + eps = e(a,2) + e(b,2) - Omega2(kl) + EcGM(2) = EcGM(2) - rho2(a,b,kl,2)*rho2(a,b,kl,2)*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + end if + +end subroutine unrestricted_self_energy_Tmatrix_diag diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 40d1415..903fcbf 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -1155,7 +1155,11 @@ program QuAcK if(unrestricted) then - print*,'!!! G0T0 NYI at the unrestricted level !!!' + !print*,'!!! G0T0 NYI at the unrestricted level !!!' + call UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & + spin_conserved,spin_flip,linGT,eta_GT,regGT,nBas,nC,nO,nV, & + nR,nS,ENuc,EUHF,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, & + dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0) else diff --git a/src/eDFT/CC_B88_gga_exchange_energy.f90 b/src/eDFT/CC_B88_gga_exchange_energy.f90 new file mode 100644 index 0000000..e655909 --- /dev/null +++ b/src/eDFT/CC_B88_gga_exchange_energy.f90 @@ -0,0 +1,100 @@ +subroutine CC_B88_gga_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,& + rho,drho,Cx_choice,Ex) + +! Compute the unrestricted version of the curvature-corrected exchange functional + + implicit none + include 'parameters.h' + +! Input variables + + integer,intent(in) :: nEns + double precision,intent(in) :: wEns(nEns) + integer,intent(in) :: nCC + double precision,intent(in) :: aCC(nCC,nEns-1) + integer,intent(in) :: nGrid + double precision,intent(in) :: weight(nGrid) + double precision,intent(in) :: rho(nGrid) + double precision,intent(in) :: drho(3,nGrid) + integer,intent(in) :: Cx_choice + +! Local variables + + integer :: iG + double precision :: b + double precision :: r,g,x + + double precision :: a1,b1,c1,d1,w1 + double precision :: a2,b2,c2,d2,w2 + double precision :: Fx1,Fx2,Cx + +! Output variables + + double precision :: Ex + +! Coefficients for B88 GGA exchange functional + + b = 0.0042d0 + +! Defining enhancements factor for weight-dependent functionals + +! Parameters for first state + + a1 = aCC(1,1) + b1 = aCC(2,1) + c1 = aCC(3,1) + d1 = aCC(4,1) + +! Parameters for second state + + a2 = aCC(1,2) + b2 = aCC(2,2) + c2 = aCC(3,2) + d2 = aCC(4,2) + + + w1 = wEns(2) + Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4 + + w2 = wEns(3) + Fx2 = 1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4 + + + select case (Cx_choice) + + case(1) + Cx = Fx1 + + case(2) + Cx = Fx2 + + case(3) + Cx = Fx2*Fx1 + + case default + Cx = 1.d0 + + end select + + +! Compute GIC-GGA exchange energy + + Ex = 0d0 + + do iG=1,nGrid + + r = max(0d0,rho(iG)) + + if(r > threshold) then + g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2 + x = sqrt(g)/r**(4d0/3d0) + + Ex = Ex + weight(iG)*r**(4d0/3d0)*(CxLSDA - b*x**2/(1d0 + 6d0*b*x*asinh(x))) + + end if + + end do + + Ex = Cx*Ex + +end subroutine CC_B88_gga_exchange_energy diff --git a/src/eDFT/CC_B88_gga_exchange_potential.f90 b/src/eDFT/CC_B88_gga_exchange_potential.f90 new file mode 100644 index 0000000..01f4d8d --- /dev/null +++ b/src/eDFT/CC_B88_gga_exchange_potential.f90 @@ -0,0 +1,125 @@ +subroutine CC_B88_gga_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,& + AO,dAO,rho,drho,Cx_choice,doNcentered,Fx) + +! Compute the unrestricted version of the curvature-corrected exchange potential + + implicit none + include 'parameters.h' + +! Input variables + + integer,intent(in) :: nEns + double precision,intent(in) :: wEns(nEns) + integer,intent(in) :: nCC + double precision,intent(in) :: aCC(nCC,nEns-1) + integer,intent(in) :: nGrid + double precision,intent(in) :: weight(nGrid) + integer,intent(in) :: nBas + double precision,intent(in) :: AO(nBas,nGrid) + double precision,intent(in) :: dAO(3,nBas,nGrid) + double precision,intent(in) :: rho(nGrid) + double precision,intent(in) :: drho(3,nGrid) + integer,intent(in) :: Cx_choice + logical,intent(in) :: doNcentered + +! Local variables + + integer :: mu,nu,iG + double precision :: b + double precision :: vAO,gAO + double precision :: r,g,x,dxdr,dxdg,f + double precision :: a1,b1,c1,d1,w1 + double precision :: a2,b2,c2,d2,w2 + double precision :: Fx1,Fx2,Cx + +! Output variables + + double precision,intent(out) :: Fx(nBas,nBas) + +! Coefficients for B88 GGA exchange functional + + b = 0.0042d0 + +! Defining enhancements factor for weight-dependent functionals + +! Parameters for first state + + a1 = aCC(1,1) + b1 = aCC(2,1) + c1 = aCC(3,1) + d1 = aCC(4,1) + +! Parameters for second state + + a2 = aCC(1,2) + b2 = aCC(2,2) + c2 = aCC(3,2) + d2 = aCC(4,2) + + w1 = wEns(2) + Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4 + + w2 = wEns(3) + Fx2 = 1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4 + + select case (Cx_choice) + + case(1) + Cx = Fx1 + + case(2) + Cx = Fx2 + + case(3) + Cx = Fx2*Fx1 + + case default + Cx = 1.d0 + + end select + + +! Compute GGA exchange matrix in the AO basis + + Fx(:,:) = 0d0 + + do mu=1,nBas + do nu=1,nBas + do iG=1,nGrid + + r = max(0d0,rho(iG)) + + if(r > threshold) then + + vAO = weight(iG)*AO(mu,iG)*AO(nu,iG) + + g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2 + x = sqrt(g)/r**(4d0/3d0) + dxdr = - 4d0*sqrt(g)/(3d0*r**(7d0/3d0))/x + dxdg = + 1d0/(2d0*sqrt(g)*r**(4d0/3d0))/x + + f = b*x**2/(1d0 + 6d0*b*x*asinh(x)) + + Fx(mu,nu) = Fx(mu,nu) + vAO*( & + 4d0/3d0*r**(1d0/3d0)*(CxLSDA - f) & + - 2d0*r**(4d0/3d0)*dxdr*f & + + r**(4d0/3d0)*dxdr*(6d0*b*x*asinh(x) + 6d0*b*x**2/sqrt(1d0+x**2))*f/(1d0 + 6d0*b*x*asinh(x)) ) + + gAO = drho(1,iG)*(dAO(1,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(1,nu,iG)) & + + drho(2,iG)*(dAO(2,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(2,nu,iG)) & + + drho(3,iG)*(dAO(3,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(3,nu,iG)) + gAO = weight(iG)*gAO + + Fx(mu,nu) = Fx(mu,nu) + 2d0*gAO*r**(4d0/3d0)*dxdg*( & + - 2d0*f + (6d0*b*x*asinh(x) + 6d0*b*x**2/sqrt(1d0+x**2))*f/(1d0 + 6d0*b*x*asinh(x)) ) + + end if + + end do + end do + end do + + Fx(:,:) = Cx*Fx(:,:) + +end subroutine CC_B88_gga_exchange_potential + diff --git a/src/eDFT/CC_lda_exchange_derivative_discontinuity.f90 b/src/eDFT/CC_lda_exchange_derivative_discontinuity.f90 index 96e8f7c..e7998d2 100644 --- a/src/eDFT/CC_lda_exchange_derivative_discontinuity.f90 +++ b/src/eDFT/CC_lda_exchange_derivative_discontinuity.f90 @@ -1,4 +1,6 @@ -subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,ExDD) +subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,& + doNcentered,kappa,ExDD) + ! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative @@ -16,6 +18,7 @@ subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weig double precision,intent(in) :: rhow(nGrid) integer,intent(in) :: Cx_choice logical,intent(in) :: doNcentered + double precision,intent(in) :: kappa(nEns) ! Local variables @@ -153,7 +156,13 @@ subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weig do iEns=1,nEns do jEns=2,nEns - ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns) + if(doNcentered) then + + ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - kappa(iEns)*wEns(jEns))*dExdw(jEns) + else + + ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns) + end if end do end do diff --git a/src/eDFT/UKS.f90 b/src/eDFT/UKS.f90 index 152b35f..afa4914 100644 --- a/src/eDFT/UKS.f90 +++ b/src/eDFT/UKS.f90 @@ -352,6 +352,9 @@ subroutine UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,maxSCF,t end do write(*,*)'------------------------------------------------------------------------------------------' +! print*,'Ensemble energy:',Ew + ENuc,'au' + + !------------------------------------------------------------------------ ! End of SCF loop !------------------------------------------------------------------------ diff --git a/src/eDFT/exchange_derivative_discontinuity.f90 b/src/eDFT/exchange_derivative_discontinuity.f90 index 68d400a..bc8485e 100644 --- a/src/eDFT/exchange_derivative_discontinuity.f90 +++ b/src/eDFT/exchange_derivative_discontinuity.f90 @@ -1,5 +1,5 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,& - Cx_choice,doNcentered,ExDD) + Cx_choice,doNcentered,kappa,ExDD) ! Compute the exchange part of the derivative discontinuity @@ -20,11 +20,12 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,we double precision,intent(in) :: drhow(ncart,nGrid) integer,intent(in) :: Cx_choice logical,intent(in) :: doNcentered + double precision,intent(in) :: kappa(nEns) -! Local variables +!Local variables -! Output variables +!Output variables double precision,intent(out) :: ExDD(nEns) @@ -41,7 +42,7 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,we case(1) call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),& - rhow(:),Cx_choice,doNcentered,ExDD(:)) + rhow(:),Cx_choice,doNcentered,kappa,ExDD(:)) ! GGA functionals case(2) diff --git a/src/eDFT/exchange_energy.f90 b/src/eDFT/exchange_energy.f90 index 558a4d9..a787910 100644 --- a/src/eDFT/exchange_energy.f90 +++ b/src/eDFT/exchange_energy.f90 @@ -49,7 +49,7 @@ subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight, case(2) - call gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex) + call gga_exchange_energy(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,Cx_choice,Ex) ! MGGA functionals diff --git a/src/eDFT/exchange_potential.f90 b/src/eDFT/exchange_potential.f90 index c37ace9..3322ab0 100644 --- a/src/eDFT/exchange_potential.f90 +++ b/src/eDFT/exchange_potential.f90 @@ -59,7 +59,8 @@ subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weig case(2) - call gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx) + call gga_exchange_potential(DFA,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,rho,drho,& + Cx_choice,Fx) ! MGGA functionals diff --git a/src/eDFT/gga_exchange_energy.f90 b/src/eDFT/gga_exchange_energy.f90 index 3f0d99b..fba9cd0 100644 --- a/src/eDFT/gga_exchange_energy.f90 +++ b/src/eDFT/gga_exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex) +subroutine gga_exchange_energy(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,Cx_choice,Ex) ! Select GGA exchange functional for energy calculation @@ -11,11 +11,15 @@ subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex) integer,intent(in) :: DFA integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) + integer,intent(in) :: nCC + double precision,intent(in) :: aCC(nCC,nEns-1) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rho(nGrid) + integer,intent(in) :: Cx_choice double precision,intent(in) :: drho(ncart,nGrid) + ! Output variables double precision :: Ex @@ -34,6 +38,11 @@ subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex) call PBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex) + case (4) + + call CC_B88_gga_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,& + Cx_choice,Ex) + case default call print_warning('!!! GGA exchange energy not available !!!') diff --git a/src/eDFT/gga_exchange_potential.f90 b/src/eDFT/gga_exchange_potential.f90 index fb2b60c..81f05a3 100644 --- a/src/eDFT/gga_exchange_potential.f90 +++ b/src/eDFT/gga_exchange_potential.f90 @@ -1,4 +1,5 @@ -subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx) +subroutine gga_exchange_potential(DFA,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,& + rho,drho,Cx_choice,Fx) ! Select GGA exchange functional for potential calculation @@ -10,6 +11,8 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh integer,intent(in) :: DFA integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) + integer,intent(in) :: nCC + double precision,intent(in) :: aCC(nCC,nEns-1) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) integer,intent(in) :: nBas @@ -17,6 +20,7 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh double precision,intent(in) :: dAO(3,nBas,nGrid) double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: drho(3,nGrid) + integer,intent(in) :: Cx_choice ! Output variables @@ -38,6 +42,11 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh call PBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) + case (4) + + call CC_B88_gga_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,rho,drho,& + Cx_choice,Fx) + case default call print_warning('!!! GGA exchange potential not available !!!') diff --git a/src/eDFT/individual_energy.f90 b/src/eDFT/individual_energy.f90 index 47baed8..b546bab 100644 --- a/src/eDFT/individual_energy.f90 +++ b/src/eDFT/individual_energy.f90 @@ -150,21 +150,22 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nC do ispin=1,nspin call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, & - rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,ExDD(ispin,:)) + rhow(:,ispin),drhow(:,:,ispin),Cx_choice,& + doNcentered,kappa,ExDD(ispin,:)) end do call correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD) ! Scaling derivative discontinuity for N-centered ensembles - if(doNcentered) then +! if(doNcentered) then - do iEns=1,nEns - ExDD(:,iEns) = (1d0 - kappa(iEns))*ExDD(:,iEns) - EcDD(:,iEns) = (1d0 - kappa(iEns))*EcDD(:,iEns) - end do +! do iEns=1,nEns +! ExDD(:,iEns) = (1d0 - kappa(iEns))*ExDD(:,iEns) +! EcDD(:,iEns) = (1d0 - kappa(iEns))*EcDD(:,iEns) +! end do - end if +! end if !------------------------------------------------------------------------ ! Total energy @@ -187,6 +188,8 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nC end do end if + +print*,'LZshift=',sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) ! do iEns=1,nEns ! E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) & diff --git a/src/eDFT/lda_exchange_derivative_discontinuity.f90 b/src/eDFT/lda_exchange_derivative_discontinuity.f90 index 2a32f53..5065d69 100644 --- a/src/eDFT/lda_exchange_derivative_discontinuity.f90 +++ b/src/eDFT/lda_exchange_derivative_discontinuity.f90 @@ -1,5 +1,5 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,& - Cx_choice,doNcentered,ExDD) + Cx_choice,doNcentered,kappa,ExDD) ! Compute the exchange LDA part of the derivative discontinuity @@ -19,6 +19,7 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,wei double precision,intent(in) :: rhow(nGrid) integer,intent(in) :: Cx_choice logical,intent(in) :: doNcentered + double precision,intent(in) :: kappa(nEns) ! Local variables @@ -38,7 +39,7 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,wei case (2) call CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,& - Cx_choice,doNcentered,ExDD) + Cx_choice,doNcentered,kappa,ExDD) case default diff --git a/src/eDFT/read_options_dft.f90 b/src/eDFT/read_options_dft.f90 index d718477..ea972a5 100644 --- a/src/eDFT/read_options_dft.f90 +++ b/src/eDFT/read_options_dft.f90 @@ -117,7 +117,11 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns, case ('PBE') x_DFA = 3 - + + case ('CC-B88') + + x_DFA = 4 + case default call print_warning('!!! GGA exchange functional not available !!!')