diff --git a/input/methods b/input/methods index 2021856..07cc57d 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - F T F F + T F F F # MP2* MP3 MP2-F12 F F F # CCD pCCD DCD CCSD CCSD(T) diff --git a/input/options b/input/options index 32acad5..1a4eae7 100644 --- a/input/options +++ b/input/options @@ -1,5 +1,5 @@ # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability - 256 0.0000001 T 5 2 1 T 0.0 F + 256 0.0000001 T 5 2 1 F 0.0 F # MP: # CC: maxSCF thresh DIIS n_diis diff --git a/src/GT/UG0T0.f90 b/src/GT/UG0T0.f90 index 5e13e1e..5097372 100644 --- a/src/GT/UG0T0.f90 +++ b/src/GT/UG0T0.f90 @@ -234,7 +234,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & ! call matout(nBas,1,SigX) ! call matout(nBas,1,Vxc) - call matout(nBas,1,eG0T0(:,1)) +! call matout(nBas,1,eG0T0(:,1)) else eG0T0(:,:) = eHF(:,:) + SigX(:,:) + SigT(:,:) - Vxc(:,:) @@ -252,20 +252,20 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & ispin = 1 iblock = 1 - !call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & - ! nPab,nHaa,nHab,nHbb,nHab,1d0,eG0T0,ERI_aaaa, & - ! ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, & - ! Omega2ab,X2ab,Y2ab,EcRPA(ispin)) + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nPab,nHaa,nHab,nHbb,nHab,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, & - ! nPaa,nHaa,nHab,nHbb,nHaa,1d0,eG0T0,ERI_aaaa, & - ! ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, & - ! Omega2aa,X2aa,Y2aa,EcRPA(ispin)) + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nPaa,nHaa,nHab,nHbb,nHaa,1d0,eG0T0,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, & + Omega2aa,X2aa,Y2aa,EcRPA(ispin)) Ecaa = EcRPA(2) @@ -273,17 +273,17 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & iblock = 3 - !call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & - ! nPbb,nHaa,nHab,nHbb,nHbb,1d0,eG0T0,ERI_aaaa, & - ! ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, & - ! Omega2bb,X2bb,Y2bb,EcRPA(ispin)) + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nPbb,nHaa,nHab,nHbb,nHbb,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) + call print_UG0T0(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eG0T0,EcGM,EcRPA) ! Free memory diff --git a/src/GT/print_UG0T0.f90 b/src/GT/print_UG0T0.f90 new file mode 100644 index 0000000..b777d9e --- /dev/null +++ b/src/GT/print_UG0T0.f90 @@ -0,0 +1,69 @@ +subroutine print_UG0T0(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA) + +! Print one-electron energies and other stuff for UG0T0 + + implicit none + include 'parameters.h' + + integer,intent(in) :: nBas + integer,intent(in) :: nO(nspin) + double precision,intent(in) :: ENuc + double precision,intent(in) :: EUHF + double precision,intent(in) :: EcGM + double precision,intent(in) :: EcRPA(nspin) + double precision,intent(in) :: eHF(nBas,nspin) + double precision,intent(in) :: SigT(nBas,nspin) + double precision,intent(in) :: Z(nBas,nspin) + double precision,intent(in) :: eGT(nBas,nspin) + + integer :: p + integer :: ispin + double precision :: HOMO(nspin) + double precision :: LUMO(nspin) + double precision :: Gap(nspin) + +! HOMO and LUMO + do ispin=1,nspin + if(nO(ispin) > 0) then + HOMO(ispin) = eGT(nO(ispin),ispin) + LUMO(ispin) = eGT(nO(ispin)+1,ispin) + Gap(ispin) = LUMO(ispin) - HOMO(ispin) + else + HOMO(ispin) = 0d0 + LUMO(ispin) = eGT(1,ispin) + Gap(ispin) = 0d0 + end if + end do + +! Dump results + + write(*,*)'-------------------------------------------------------------------------------' + write(*,*)' Unrestricted one-shot G0T0 calculation (T-matrix self-energy) ' + write(*,*)'-------------------------------------------------------------------------------' + write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') & + '|','#','|','e_HF (eV)','|','Sigma_T (eV)','|','Z','|','e_QP (eV)','|' + write(*,*)'-------------------------------------------------------------------------------' + + do p=1,nBas + write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & + '|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigT(p,1)*HaToeV,SigT(p,2)*HaToeV,'|', & + Z(p,1),Z(p,2),'|',eGT(p,1)*HaToeV,eGT(p,2)*HaToeV,'|' + enddo + + write(*,*)'-------------------------------------------------------------------------------' + write(*,'(2X,A50,F15.6,A3)') 'UG0T0 HOMO energy (eV) =',maxval(HOMO(:))*HaToeV,' eV' + write(*,'(2X,A50,F15.6,A3)') 'UG0T0 LUMO energy (eV) =',minval(LUMO(:))*HaToeV,' eV' + write(*,'(2X,A50,F15.6,A3)') 'UG0T0 HOMO-LUMO gap (eV) =',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' + write(*,*)'-------------------------------------------------------------------------------' + write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy (singlet) =',EcRPA(1),' au' + write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy (triplet) =',EcRPA(2),' au' + write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy =',EcRPA(1) + EcRPA(2),' au' + write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 total energy =',ENuc + EUHF + EcRPA(1) + EcRPA(2),' au' + write(*,'(2X,A50,F20.10,A3)') ' GM@UG0T0 correlation energy =',EcGM,' au' + write(*,'(2X,A50,F20.10,A3)') ' GM@UG0T0 total energy =',ENuc + EUHF + EcGM,' au' + write(*,*)'-------------------------------------------------------------------------------' + write(*,*) + +end subroutine print_UG0T0 + +