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fix bug in sc eh T-matrix modules
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@ -11,7 +11,7 @@
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# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
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256 0.00001 T 5 F 0.0 F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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256 0.00001 T 5 F 0.0 F T
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256 0.00001 T 5 F 0.1 F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA
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@ -42,7 +42,6 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
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logical :: print_T = .true.
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logical :: dRPA = .false.
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logical :: dRPA_W = .true.
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integer :: ispin
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integer :: isp_W
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double precision :: EcRPA
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@ -74,7 +73,7 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot eh G0T0 calculation |'
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write(*,*)'| One-shot G0T0eh calculation |'
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write(*,*)'************************************************'
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write(*,*)
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@ -66,10 +66,25 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot G0T0 calculation |'
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write(*,*)'| One-shot G0T0pp calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! TDA for T
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if(TDA_T) then
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write(*,*) 'Tamm-Dancoff approximation for pp T-matrix!'
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write(*,*)
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end if
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*)
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end if
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! Dimensions of the pp-RPA linear reponse matrices
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! nOOs = nO*(nO + 1)/2
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@ -41,7 +41,8 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
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! Local variables
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logical :: dRPA = .true.
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logical :: print_T = .true.
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logical :: dRPA = .false.
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logical :: linear_mixing
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integer :: ispin
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integer :: nSCF
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@ -124,6 +125,8 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
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call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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if(print_T) call print_excitation_energies('phRPA@GTeh',ispin,nS,Om)
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! Compute spectral weights
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call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
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@ -75,10 +75,24 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Self-consistent evGT calculation |'
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write(*,*)'| Self-consistent evGTpp calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! TDA for T
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if(TDA_T) then
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write(*,*) 'Tamm-Dancoff approximation for pp T-matrix!'
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write(*,*)
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end if
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*)
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end if
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! Dimensions of the pp-RPA linear reponse matrices
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nOOs = nO*nO
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@ -1,4 +1,4 @@
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subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA, &
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subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA, &
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dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
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S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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@ -15,8 +15,8 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: BSE
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logical,intent(in) :: BSE2
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logical,intent(in) :: dophBSE
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logical,intent(in) :: dophBSE2
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logical,intent(in) :: TDA_T
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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@ -53,7 +53,7 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
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! Local variables
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logical :: dRPA = .true.
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logical :: dRPA = .false.
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integer :: nSCF
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integer :: nBasSq
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integer :: ispin
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@ -117,7 +117,7 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
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! TDA for T
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if(TDA_T) then
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write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
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write(*,*) 'Tamm-Dancoff approximation for eh T-matrix!'
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write(*,*)
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end if
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@ -100,7 +100,7 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Self-consistent qsGT calculation |'
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write(*,*)'| Self-consistent qsGTpp calculation |'
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write(*,*)'************************************************'
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write(*,*)
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@ -124,7 +124,7 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
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! TDA for T
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if(TDA_T) then
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write(*,*) 'Tamm-Dancoff approximation for T-matrix!'
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write(*,*) 'Tamm-Dancoff approximation for pp T-matrix!'
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write(*,*)
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end if
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