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https://github.com/pfloos/quack
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adding option for ppBSE
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@ -14,7 +14,7 @@
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10 0.00001 T 5 T 0.0 F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: BSE dBSE dTDA evDyn
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F F T F
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# BSE: BSE dBSE dTDA evDyn ppBSE
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F F T F 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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@ -1,6 +1,6 @@
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subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
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dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
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subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
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ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
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! Perform G0W0 calculation
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@ -15,7 +15,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
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logical,intent(in) :: doXBS
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logical,intent(in) :: COHSEX
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logical,intent(in) :: BSE
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logical :: ppBSE = .true.
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logical,intent(in) :: ppBSE
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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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@ -139,7 +139,7 @@ program QuAcK
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logical :: DIIS_GT,TDA_T,linGT,regGT
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double precision :: eta_GT
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logical :: BSE,dBSE,dTDA,evDyn
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logical :: BSE,dBSE,dTDA,evDyn,ppBSE
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integer :: nMC,nEq,nWalk,nPrint,iSeed
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double precision :: dt
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@ -188,7 +188,7 @@ program QuAcK
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COHSEX,SOSEX,TDA_W,G0W,GW0, &
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maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
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doACFDT,exchange_kernel,doXBS, &
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BSE,dBSE,dTDA,evDyn, &
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BSE,dBSE,dTDA,evDyn,ppBSE, &
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nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
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! Weird stuff
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@ -1036,7 +1036,7 @@ program QuAcK
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call G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
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eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
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else
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
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linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
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end if
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@ -1316,7 +1316,7 @@ program QuAcK
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end if
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!------------------------------------------------------------------------
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! Range-separeted GT/GW
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! Range-separated GT/GW
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!------------------------------------------------------------------------
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! if(doGTGW) then
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@ -6,7 +6,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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COHSEX,SOSEX,TDA_W,G0W,GW0, &
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maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
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doACFDT,exchange_kernel,doXBS, &
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BSE,dBSE,dTDA,evDyn, &
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BSE,dBSE,dTDA,evDyn,ppBSE, &
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nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
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! Read desired methods
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@ -75,6 +75,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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logical,intent(out) :: dBSE
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logical,intent(out) :: dTDA
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logical,intent(out) :: evDyn
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logical,intent(out) :: ppBSE
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integer,intent(out) :: nMC
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integer,intent(out) :: nEq
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@ -237,14 +238,16 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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dBSE = .false.
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dTDA = .true.
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evDyn = .false.
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ppBSE = .false.
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read(1,*)
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read(1,*) answer1,answer2,answer3,answer4
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read(1,*) answer1,answer2,answer3,answer4,answer5
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if(answer1 == 'T') BSE = .true.
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if(answer2 == 'T') dBSE = .true.
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if(answer3 == 'F') dTDA = .false.
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if(answer4 == 'T') evDyn = .true.
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if(answer5 == 'T') ppBSE = .true.
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! Read options for MC-MP2: Monte Carlo steps, number of equilibration steps, number of walkers,
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! Monte Carlo time step, frequency of output results, and seed for random number generator
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