mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
more clean up
This commit is contained in:
parent
69e8bdd49c
commit
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@ -4,15 +4,15 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: singlet triplet
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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 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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# spin: singlet triplet TDA
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T T F
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.00367493 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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256 0.00001 T 5 T 0.00367493 F F F F F
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# ACFDT: AC Kx XBS
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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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# BSE: BSE dBSE dTDA evDyn
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T T T F
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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 +1,5 @@
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subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,EcBSE)
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subroutine BSE2(TDA,dBSE,dTDA,singlet_manifold,triplet_manifold, &
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eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,EcBSE)
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! Compute the Bethe-Salpeter excitation energies
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@ -8,6 +9,8 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER
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! Input variables
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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) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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@ -54,9 +57,9 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER
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call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
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! Compute dynamic correction for BSE via perturbation theory
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call BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS, &
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ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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if(dBSE) &
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call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS, &
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ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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end if
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@ -77,8 +80,9 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER
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! Compute dynamic correction for BSE via perturbation theory
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call BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS, &
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ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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if(dBSE) &
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call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS, &
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ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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end if
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@ -1,4 +1,4 @@
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subroutine BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,OmBSE,XpY,XmY)
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subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,OmBSE,XpY,XmY)
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! Compute dynamical effects via perturbation theory for BSE
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@ -7,6 +7,7 @@ subroutine BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,O
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! Input variables
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logical,intent(in) :: dTDA
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integer,intent(in) :: ispin
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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@ -25,7 +26,6 @@ subroutine BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,O
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! Local variables
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logical :: dTDA = .true.
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integer :: ia
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integer,parameter :: maxS = 10
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double precision :: gapGF
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@ -1,4 +1,4 @@
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subroutine G0F2(BSE,TDA,singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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subroutine G0F2(BSE,TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Perform a one-shot second-order Green function calculation
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@ -9,6 +9,8 @@ subroutine G0F2(BSE,TDA,singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,
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logical,intent(in) :: BSE
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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) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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logical,intent(in) :: linearize
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@ -111,7 +113,7 @@ subroutine G0F2(BSE,TDA,singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,
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if(BSE) then
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call BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
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call BSE2(TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
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end if
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@ -93,18 +93,19 @@ program QuAcK
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logical :: singlet_manifold
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logical :: triplet_manifold
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logical :: TDA
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integer :: maxSCF_GF,n_diis_GF,renormGF
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double precision :: thresh_GF
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logical :: DIIS_GF,linGF,BSE_GF,TDA_GF
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logical :: DIIS_GF,linGF
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double precision :: eta_GF
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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,G0W,GW0,linGW
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logical :: DIIS_GW,COHSEX,SOSEX,TDA_W,G0W,GW0,linGW
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double precision :: eta_GW
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logical :: dBSE,dTDA,evDyn
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logical :: BSE,dBSE,dTDA,evDyn
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integer :: nMC,nEq,nWalk,nPrint,iSeed
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double precision :: dt
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@ -145,13 +146,12 @@ program QuAcK
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call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
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maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
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singlet_manifold,triplet_manifold, &
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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,G0W,GW0,linGW,eta_GW, &
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singlet_manifold,triplet_manifold,TDA, &
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maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
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maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
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COHSEX,SOSEX,TDA_W,G0W,GW0, &
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doACFDT,exchange_kernel,doXBS, &
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dBSE,dTDA,evDyn, &
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BSE,dBSE,dTDA,evDyn, &
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nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
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! Weird stuff
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@ -606,7 +606,7 @@ program QuAcK
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if(doG0F2) then
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call cpu_time(start_GF2)
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call G0F2(BSE_GF,TDA_GF,singlet_manifold,triplet_manifold,linGF, &
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call G0F2(BSE,TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,linGF, &
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eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_GF2)
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@ -623,7 +623,8 @@ program QuAcK
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if(doevGF2) then
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call cpu_time(start_GF2)
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call evGF2(BSE_GF,TDA_GF,maxSCF_GF,thresh_GF,n_diis_GF,singlet_manifold,triplet_manifold,linGF, &
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call evGF2(BSE,TDA,dBSE,dTDA,maxSCF_GF,thresh_GF,n_diis_GF, &
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singlet_manifold,triplet_manifold,linGF, &
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eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_GF2)
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@ -674,7 +675,7 @@ 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, &
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
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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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@ -692,8 +693,8 @@ 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,G0W,GW0,dBSE,dTDA,evDyn,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,TDA_W,TDA,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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@ -710,8 +711,8 @@ 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,G0W,GW0,dBSE,dTDA,evDyn,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,TDA_W,TDA,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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@ -730,7 +731,7 @@ 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, &
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call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA, &
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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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@ -748,8 +749,8 @@ 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,dBSE,dTDA,evDyn,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,TDA_W,TDA,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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@ -865,7 +866,7 @@ 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, &
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
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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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@ -879,8 +880,8 @@ 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,dBSE,dTDA,evDyn, &
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singlet_manifold,triplet_manifold,linGW,eta_GW, &
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call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,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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@ -1,4 +1,4 @@
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subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifold,linearize, &
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subroutine evGF2(BSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifold,linearize, &
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eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Perform eigenvalue self-consistent second-order Green function calculation
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@ -10,6 +10,8 @@ subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifol
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logical,intent(in) :: BSE
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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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integer,intent(in) :: maxSCF
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double precision,intent(in) :: thresh
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integer,intent(in) :: max_diis
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@ -165,7 +167,7 @@ subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifol
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if(BSE) then
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call BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
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call BSE2(TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
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end if
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@ -1,12 +1,11 @@
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subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
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maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
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singlet_manifold,triplet_manifold, &
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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,G0W,GW0,linGW,eta_GW, &
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singlet_manifold,triplet_manifold,TDA, &
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maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
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maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
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COHSEX,SOSEX,TDA_W,G0W,GW0, &
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doACFDT,exchange_kernel,doXBS, &
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dBSE,dTDA,evDyn, &
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BSE,dBSE,dTDA,evDyn, &
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nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
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! Read desired methods
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@ -29,6 +28,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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logical,intent(out) :: singlet_manifold
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logical,intent(out) :: triplet_manifold
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logical,intent(out) :: TDA
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integer,intent(out) :: maxSCF_GF
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double precision,intent(out) :: thresh_GF
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@ -36,8 +36,6 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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integer,intent(out) :: n_diis_GF
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logical,intent(out) :: linGF
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integer,intent(out) :: renormGF
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logical,intent(out) :: BSE_GF
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logical,intent(out) :: TDA_GF
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double precision,intent(out) :: eta_GF
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integer,intent(out) :: maxSCF_GW
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@ -46,9 +44,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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integer,intent(out) :: n_diis_GW
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logical,intent(out) :: COHSEX
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logical,intent(out) :: SOSEX
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||||
logical,intent(out) :: BSE_GW
|
||||
logical,intent(out) :: TDA_W
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||||
logical,intent(out) :: TDA_GW
|
||||
logical,intent(out) :: G0W
|
||||
logical,intent(out) :: GW0
|
||||
logical,intent(out) :: linGW
|
||||
@ -58,6 +54,7 @@ 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) :: BSE
|
||||
logical,intent(out) :: dBSE
|
||||
logical,intent(out) :: dTDA
|
||||
logical,intent(out) :: evDyn
|
||||
@ -118,12 +115,14 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
|
||||
singlet_manifold = .false.
|
||||
triplet_manifold = .false.
|
||||
TDA = .false.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2
|
||||
read(1,*) answer1,answer2,answer3
|
||||
|
||||
if(answer1 == 'T') singlet_manifold = .true.
|
||||
if(answer2 == 'T') triplet_manifold = .true.
|
||||
if(answer3 == 'T') TDA = .true.
|
||||
|
||||
! Read Green function options
|
||||
|
||||
@ -132,18 +131,14 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
DIIS_GF = .false.
|
||||
n_diis_GF = 5
|
||||
linGF = .false.
|
||||
renormGF = 0
|
||||
BSE_GF = .false.
|
||||
TDA_GF = .false.
|
||||
eta_GF = 0d0
|
||||
renormGF = 0
|
||||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_GF,thresh_GW,answer1,n_diis_GF,answer2,renormGF,answer3,answer4,eta_GF
|
||||
read(1,*) maxSCF_GF,thresh_GF,answer1,n_diis_GF,answer2,eta_GF,renormGF
|
||||
|
||||
if(answer1 == 'T') DIIS_GF = .true.
|
||||
if(answer2 == 'T') linGF = .true.
|
||||
if(answer3 == 'T') BSE_GF = .true.
|
||||
if(answer4 == 'T') TDA_GF = .true.
|
||||
if(.not.DIIS_GF) n_diis_GF = 1
|
||||
|
||||
! Read GW options
|
||||
@ -154,35 +149,30 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
n_diis_GW = 5
|
||||
COHSEX = .false.
|
||||
SOSEX = .false.
|
||||
BSE_GW = .false.
|
||||
TDA_W = .false.
|
||||
TDA_GW = .false.
|
||||
G0W = .false.
|
||||
GW0 = .false.
|
||||
linGW = .false.
|
||||
eta_GW = 0d0
|
||||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2, &
|
||||
answer3,answer4,answer5,answer6,answer7,answer8, &
|
||||
answer9,eta_GW
|
||||
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2,eta_GW, &
|
||||
answer3,answer4,answer5,answer6,answer7
|
||||
|
||||
if(answer1 == 'T') DIIS_GW = .true.
|
||||
if(answer2 == 'T') COHSEX = .true.
|
||||
if(answer3 == 'T') SOSEX = .true.
|
||||
if(answer4 == 'T') BSE_GW = .true.
|
||||
if(answer2 == 'T') linGW = .true.
|
||||
if(answer3 == 'T') COHSEX = .true.
|
||||
if(answer4 == 'T') SOSEX = .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(answer6 == 'T') G0W = .true.
|
||||
if(answer7 == 'T') GW0 = .true.
|
||||
if(.not.DIIS_GW) n_diis_GW = 1
|
||||
|
||||
! Options for adiabatic connection
|
||||
|
||||
doACFDT = .false.
|
||||
doACFDT = .false.
|
||||
exchange_kernel = .false.
|
||||
doXBS = .false.
|
||||
doXBS = .false.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2,answer3
|
||||
@ -193,16 +183,18 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
|
||||
! Options for dynamical BSE calculations
|
||||
|
||||
BSE = .false.
|
||||
dBSE = .false.
|
||||
dTDA = .true.
|
||||
evDyn = .false.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2,answer3
|
||||
read(1,*) answer1,answer2,answer3,answer4
|
||||
|
||||
if(answer1 == 'T') dBSE = .true.
|
||||
if(answer2 == 'F') dTDA = .false.
|
||||
if(answer3 == 'T') evDyn = .true.
|
||||
if(answer1 == 'T') BSE = .true.
|
||||
if(answer2 == 'T') dBSE = .true.
|
||||
if(answer3 == 'F') dTDA = .false.
|
||||
if(answer4 == '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