mirror of
https://github.com/pfloos/quack
synced 2024-08-27 06:31:45 +02:00
new options for dBSE
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@ -8,9 +8,11 @@
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T T
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# GF: maxSCF thresh DIIS n_diis lin renorm BSE TDA eta
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256 0.00001 T 5 T 3 T T 0.00367493
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# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA dTDA G0W GW0 lin eta
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256 0.00001 T 5 F F T F F F F F T 0.00367493
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# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA G0W GW0 lin eta
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256 0.00001 T 5 F F T F F F F T 0.00367493
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# ACFDT: AC Kx XBS
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T F T
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F F T
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# dBSE: dBSE dTDA evDyn
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T T T
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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@ -1,4 +1,4 @@
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subroutine Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
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subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,EcRPA,EcBSE)
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! Compute the Bethe-Salpeter excitation energies
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@ -10,7 +10,9 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta,
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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@ -27,7 +29,6 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta,
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! Local variables
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logical :: evDyn = .true.
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logical :: W_BSE = .false.
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integer :: ispin
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integer :: isp_W
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@ -70,24 +71,30 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta,
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rho_RPA(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin))
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!-------------------------------------------------
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! Compute the dynamical screening at the BSE level
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!-------------------------------------------------
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if(W_BSE) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
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if(dBSE) then
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! Compute dynamic correction for BSE via perturbation theory
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if(W_BSE) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
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if(evDyn) then
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! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
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call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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else
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if(evDyn) then
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if(W_BSE) then
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call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
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call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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else
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call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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if(W_BSE) then
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call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
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else
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call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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end if
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end if
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end if
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@ -118,24 +125,30 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta,
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rho_RPA(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin))
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!-------------------------------------------------
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! Compute the dynamical screening at the BSE level
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!-------------------------------------------------
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if(W_BSE) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
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if(dBSE) then
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! Compute dynamic correction for BSE via perturbation theory
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if(W_BSE) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
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if(evDyn) then
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! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
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call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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else
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if(evDyn) then
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if(W_BSE) then
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call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
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call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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else
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call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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if(W_BSE) then
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call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
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else
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call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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end if
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end if
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end if
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@ -1,4 +1,4 @@
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subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold, &
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subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
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linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
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! Perform one-shot calculation with a T-matrix self-energy (G0T0)
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@ -14,7 +14,9 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dTDA,singlet_manifol
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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logical,intent(in) :: linearize
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@ -212,7 +214,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dTDA,singlet_manifol
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allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
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call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
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call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcRPA,EcBSE)
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if(exchange_kernel) then
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@ -1,5 +1,5 @@
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subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA, &
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singlet_manifold,triplet_manifold,linearize,eta, &
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subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
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dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linearize,eta, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eGW)
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! Perform G0W0 calculation
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@ -18,7 +18,9 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA, &
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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logical,intent(in) :: linearize
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@ -164,7 +166,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA, &
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if(BSE) then
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call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
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call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
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if(exchange_kernel) then
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@ -101,9 +101,11 @@ program QuAcK
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integer :: maxSCF_GW,n_diis_GW
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double precision :: thresh_GW
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logical :: DIIS_GW,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,linGW
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logical :: DIIS_GW,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW
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double precision :: eta_GW
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logical :: dBSE,dTDA,evDyn
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integer :: nMC,nEq,nWalk,nPrint,iSeed
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double precision :: dt
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logical :: doDrift
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@ -147,8 +149,9 @@ program QuAcK
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maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
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BSE_GF,TDA_GF,eta_GF, &
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maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
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COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,linGW,eta_GW, &
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COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
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doACFDT,exchange_kernel,doXBS, &
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dBSE,dTDA,evDyn, &
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nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
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! Weird stuff
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@ -671,8 +674,8 @@ program QuAcK
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if(doG0W0) then
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call cpu_time(start_G0W0)
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA, &
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singlet_manifold,triplet_manifold,linGW,eta_GW, &
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, &
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dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
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call cpu_time(end_G0W0)
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@ -689,8 +692,8 @@ program QuAcK
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if(doevGW) then
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call cpu_time(start_evGW)
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call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
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BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
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call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
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BSE_GW,TDA_W,TDA_GW,G0W,GW0,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta_GW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
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call cpu_time(end_evGW)
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@ -707,8 +710,8 @@ program QuAcK
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if(doqsGW) then
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call cpu_time(start_qsGW)
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call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
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BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
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call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
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BSE_GW,TDA_W,TDA_GW,G0W,GW0,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta_GW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,PHF,cHF,eHF)
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call cpu_time(end_qsGW)
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@ -727,8 +730,8 @@ program QuAcK
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if(doG0T0) then
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call cpu_time(start_G0T0)
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call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW,dTDA, &
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singlet_manifold,triplet_manifold,linGW,eta_GW, &
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call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW, &
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dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
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call cpu_time(end_G0T0)
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@ -745,8 +748,8 @@ program QuAcK
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if(doevGT) then
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call cpu_time(start_evGT)
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call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
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BSE_GW,TDA_W,TDA_GW,dTDA,singlet_manifold,triplet_manifold,eta_GW, &
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call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
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BSE_GW,TDA_W,TDA_GW,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta_GW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
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call cpu_time(end_evGT)
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@ -862,8 +865,8 @@ program QuAcK
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! Long-range G0W0 calculation
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call cpu_time(start_G0W0)
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA, &
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singlet_manifold,triplet_manifold,linGW,eta_GW, &
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, &
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dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_ERF_MO,PHF,cHF,eHF,eG0W0)
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call cpu_time(end_G0W0)
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@ -876,8 +879,8 @@ program QuAcK
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ERI_ERF_MO(:,:,:,:) = ERI_MO(:,:,:,:) - ERI_ERF_MO(:,:,:,:)
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call cpu_time(start_G0T0)
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call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW,dTDA, &
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singlet_manifold,triplet_manifold,linGW,eta_GW, &
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call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW,dBSE,dTDA,evDyn, &
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singlet_manifold,triplet_manifold,linGW,eta_GW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,eHF,eG0T0)
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call cpu_time(end_G0T0)
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@ -1,5 +1,5 @@
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subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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BSE,TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold, &
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BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
|
||||
eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
|
||||
|
||||
! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
|
||||
@ -18,7 +18,9 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dBSE
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: evDyn
|
||||
logical,intent(in) :: singlet_manifold
|
||||
logical,intent(in) :: triplet_manifold
|
||||
double precision,intent(in) :: eta
|
||||
@ -260,7 +262,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
|
||||
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
|
||||
|
||||
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
|
||||
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA,G0W,GW0, &
|
||||
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,G0W,GW0, &
|
||||
singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0W0)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
@ -21,7 +21,9 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dBSE
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: evDyn
|
||||
logical,intent(in) :: G0W
|
||||
logical,intent(in) :: GW0
|
||||
logical,intent(in) :: singlet_manifold
|
||||
@ -228,7 +230,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
||||
|
||||
if(BSE) then
|
||||
|
||||
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
|
||||
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
|
@ -1,5 +1,5 @@
|
||||
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
|
||||
COHSEX,SOSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF)
|
||||
|
||||
! Perform a quasiparticle self-consistent GW calculation
|
||||
@ -20,7 +20,9 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dBSE
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: evDyn
|
||||
logical,intent(in) :: G0W
|
||||
logical,intent(in) :: GW0
|
||||
logical,intent(in) :: singlet_manifold
|
||||
@ -271,7 +273,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
|
||||
if(BSE) then
|
||||
|
||||
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
|
||||
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
|
@ -4,8 +4,9 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
|
||||
BSE_GF,TDA_GF,eta_GF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
|
||||
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,linGW,eta_GW, &
|
||||
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
dBSE,dTDA,evDyn, &
|
||||
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
|
||||
|
||||
! Read desired methods
|
||||
@ -48,7 +49,6 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
logical,intent(out) :: BSE_GW
|
||||
logical,intent(out) :: TDA_W
|
||||
logical,intent(out) :: TDA_GW
|
||||
logical,intent(out) :: dTDA
|
||||
logical,intent(out) :: G0W
|
||||
logical,intent(out) :: GW0
|
||||
logical,intent(out) :: linGW
|
||||
@ -58,6 +58,10 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
logical,intent(out) :: exchange_kernel
|
||||
logical,intent(out) :: doXBS
|
||||
|
||||
logical,intent(out) :: dBSE
|
||||
logical,intent(out) :: dTDA
|
||||
logical,intent(out) :: evDyn
|
||||
|
||||
integer,intent(out) :: nMC
|
||||
integer,intent(out) :: nEq
|
||||
integer,intent(out) :: nWalk
|
||||
@ -153,7 +157,6 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
BSE_GW = .false.
|
||||
TDA_W = .false.
|
||||
TDA_GW = .false.
|
||||
dTDA = .false.
|
||||
G0W = .false.
|
||||
GW0 = .false.
|
||||
linGW = .false.
|
||||
@ -162,18 +165,17 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2, &
|
||||
answer3,answer4,answer5,answer6,answer7,answer8, &
|
||||
answer9,answer10,eta_GW
|
||||
answer9,eta_GW
|
||||
|
||||
if(answer1 == 'T') DIIS_GW = .true.
|
||||
if(answer2 == 'T') COHSEX = .true.
|
||||
if(answer3 == 'T') SOSEX = .true.
|
||||
if(answer4 == 'T') BSE_GW = .true.
|
||||
if(answer5 == 'T') TDA_W = .true.
|
||||
if(answer6 == 'T') TDA_GW = .true.
|
||||
if(answer7 == 'T') dTDA = .true.
|
||||
if(answer8 == 'T') G0W = .true.
|
||||
if(answer9 == 'T') GW0 = .true.
|
||||
if(answer10 == 'T') linGW = .true.
|
||||
if(answer1 == 'T') DIIS_GW = .true.
|
||||
if(answer2 == 'T') COHSEX = .true.
|
||||
if(answer3 == 'T') SOSEX = .true.
|
||||
if(answer4 == 'T') BSE_GW = .true.
|
||||
if(answer5 == 'T') TDA_W = .true.
|
||||
if(answer6 == 'T') TDA_GW = .true.
|
||||
if(answer7 == 'T') G0W = .true.
|
||||
if(answer8 == 'T') GW0 = .true.
|
||||
if(answer9 == 'T') linGW = .true.
|
||||
if(.not.DIIS_GW) n_diis_GW = 1
|
||||
|
||||
! Options for adiabatic connection
|
||||
@ -189,6 +191,19 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
if(answer2 == 'T') exchange_kernel = .true.
|
||||
if(answer3 == 'T') doXBS = .true.
|
||||
|
||||
! Options for dynamical BSE calculations
|
||||
|
||||
dBSE = .false.
|
||||
dTDA = .true.
|
||||
evDyn = .false.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2,answer3
|
||||
|
||||
if(answer1 == 'T') dBSE = .true.
|
||||
if(answer2 == 'F') dTDA = .false.
|
||||
if(answer3 == 'T') evDyn = .true.
|
||||
|
||||
! Read options for MC-MP2: Monte Carlo steps, number of equilibration steps, number of walkers,
|
||||
! Monte Carlo time step, frequency of output results, and seed for random number generator
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user