diff --git a/input/methods b/input/methods index 9b32026..2021856 100644 --- a/input/methods +++ b/input/methods @@ -1,9 +1,9 @@ # 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) - F F F T F + F F F F F # drCCD rCCD crCCD lCCD F F F F # CIS* CIS(D) CID CISD FCI @@ -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 2dc2665..be4db7e 100644 --- a/input/options +++ b/input/options @@ -15,6 +15,6 @@ # ACFDT: AC Kx XBS F T T # BSE: BSE dBSE dTDA evDyn - T F 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/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