mirror of https://github.com/pfloos/quack
fix ACFDT for Tmatrix
This commit is contained in:
parent
03f41ef20c
commit
21c1ceb975
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@ -3,7 +3,7 @@
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# MP2* MP3 MP2-F12
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F F F
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# CCD pCCD DCD CCSD CCSD(T)
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F F F F F
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F F F T F
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# drCCD rCCD crCCD lCCD
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F F F F
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# CIS* CIS(D) CID CISD FCI
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
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256 0.0000001 T 5 2 1 T T F
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256 0.0000001 T 5 2 1 T 1.0 F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -13,8 +13,8 @@
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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256 0.00001 T 5 T 0.0 F F
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# ACFDT: AC Kx XBS
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F F F
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F T T
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# BSE: BSE dBSE dTDA evDyn
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T T T F
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T F 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 +1,4 @@
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2
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H 0. 0. 0.
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H 0. 0. 2.000000
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H 0. 0. 0.741
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@ -238,11 +238,6 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! Free memory
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deallocate(Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s, &
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Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,rho1t,rho2t)
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! Compute the BSE correlation energy via the adiabatic connection
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if(doACFDT) then
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@ -260,7 +255,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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end if
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call ACFDT_Tmatrix(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
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ERI_MO,eHF,eG0T0,EcAC)
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nOOs,nVVs,nOOt,nVVt,Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t, &
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Omega2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eHF,eG0T0,EcAC)
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if(exchange_kernel) then
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@ -265,7 +265,8 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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end if
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call ACFDT_Tmatrix(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
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ERI_MO,eGT,eGT,EcAC)
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nOOs,nVVs,nOOt,nVVt,Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t, &
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Omega2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcAC)
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if(exchange_kernel) then
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@ -389,7 +389,8 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
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end if
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call ACFDT_Tmatrix(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
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ERI_MO,eGT,eGT,EcAC)
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nOOs,nVVs,nOOt,nVVt,Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t, &
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Omega2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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@ -12,7 +12,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
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integer,intent(in) :: max_diis
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integer,intent(in) :: guess_type
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double precision,intent(in) :: thresh
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logical,intent(in) :: level_shift
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double precision,intent(in) :: level_shift
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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@ -135,7 +135,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
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! Level-shifting
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if(level_shift .and. Conv > thresh) call level_shifting(nBas,nO,S,c,F)
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if(level_shift > 0d0 .and. Conv > thresh) call level_shifting(level_shift,nBas,nO,S,c,F)
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! Diagonalize Fock matrix
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@ -12,7 +12,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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integer,intent(in) :: max_diis
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integer,intent(in) :: guess_type
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logical,intent(in) :: mix
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logical,intent(in) :: level_shift
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double precision,intent(in) :: level_shift
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas
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@ -187,10 +187,10 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Level-shifting
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if(level_shift .and. Conv > thresh) then
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if(level_shift > 0d0 .and. Conv > thresh) then
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do ispin=1,nspin
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call level_shifting(nBas,nO(ispin),S,c(:,:,ispin),F(:,:,ispin))
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call level_shifting(level_shift,nBas,nO(ispin),S,c(:,:,ispin),F(:,:,ispin))
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end do
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end if
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@ -111,8 +111,8 @@ program QuAcK
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double precision :: start_Bas ,end_Bas ,t_Bas
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integer :: maxSCF_HF,n_diis_HF
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double precision :: thresh_HF
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logical :: DIIS_HF,guess_type,ortho_type,mix,level_shift
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double precision :: thresh_HF,level_shift
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logical :: DIIS_HF,guess_type,ortho_type,mix
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integer :: maxSCF_CC,n_diis_CC
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double precision :: thresh_CC
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@ -22,7 +22,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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integer,intent(out) :: guess_type
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integer,intent(out) :: ortho_type
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logical,intent(out) :: mix
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logical,intent(out) :: level_shift
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double precision,intent(out) :: level_shift
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logical,intent(out) :: dostab
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integer,intent(out) :: maxSCF_CC
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@ -101,16 +101,15 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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guess_type = 1
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ortho_type = 1
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mix = .false.
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level_shift = .false.
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level_shift = 0d0
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dostab = .false.
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read(1,*)
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read(1,*) maxSCF_HF,thresh_HF,answer1,n_diis_HF,guess_type,ortho_type,answer2,answer3,answer4
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read(1,*) maxSCF_HF,thresh_HF,answer1,n_diis_HF,guess_type,ortho_type,answer2,level_shift,answer3
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if(answer1 == 'T') DIIS_HF = .true.
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if(answer2 == 'T') mix = .true.
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if(answer3 == 'T') level_shift = .true.
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if(answer4 == 'T') dostab = .true.
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if(answer3 == 'T') dostab = .true.
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if(.not.DIIS_HF) n_diis_HF = 1
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@ -1,5 +1,6 @@
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subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
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ERI,eT,eGT,EcAC)
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nOOs,nVVs,nOOt,nVVt,Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t, &
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Omega2t,X2t,Y2t,rho1t,rho2t,ERI,eT,eGT,EcAC)
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! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem for the T-matrix
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@ -26,6 +27,28 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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integer,intent(in) :: nOOs
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integer,intent(in) :: nOOt
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integer,intent(in) :: nVVs
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integer,intent(in) :: nVVt
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double precision,intent(in) :: Omega1s(nVVs)
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double precision,intent(in) :: X1s(nVVs,nVVs)
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double precision,intent(in) :: Y1s(nOOs,nVVs)
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double precision,intent(in) :: Omega2s(nOOs)
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double precision,intent(in) :: X2s(nVVs,nOOs)
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double precision,intent(in) :: Y2s(nOOs,nOOs)
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double precision,intent(in) :: rho1s(nBas,nBas,nVVs)
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double precision,intent(in) :: rho2s(nBas,nBas,nOOs)
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double precision,intent(in) :: Omega1t(nVVt)
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double precision,intent(in) :: X1t(nVVt,nVVt)
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double precision,intent(in) :: Y1t(nOOt,nVVt)
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double precision,intent(in) :: Omega2t(nOOt)
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double precision,intent(in) :: X2t(nVVt,nOOt)
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double precision,intent(in) :: Y2t(nOOt,nOOt)
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double precision,intent(in) :: rho1t(nBas,nBas,nVVt)
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double precision,intent(in) :: rho2t(nBas,nBas,nOOt)
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double precision,intent(in) :: eT(nBas)
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double precision,intent(in) :: eGT(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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@ -39,46 +62,23 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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double precision :: lambda
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double precision,allocatable :: Ec(:,:)
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integer :: nOOs,nOOt
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integer :: nVVs,nVVt
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double precision :: EcRPA(nspin)
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double precision,allocatable :: TA(:,:)
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double precision,allocatable :: TB(:,:)
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double precision,allocatable :: TAs(:,:)
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double precision,allocatable :: TBs(:,:)
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double precision,allocatable :: TAt(:,:)
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double precision,allocatable :: TBt(:,:)
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double precision,allocatable :: Omega(:,:)
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double precision,allocatable :: XpY(:,:,:)
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double precision,allocatable :: XmY(:,:,:)
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double precision,allocatable :: Omega1s(:),Omega1t(:)
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double precision,allocatable :: X1s(:,:),X1t(:,:)
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double precision,allocatable :: Y1s(:,:),Y1t(:,:)
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double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:)
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double precision,allocatable :: Omega2s(:),Omega2t(:)
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double precision,allocatable :: X2s(:,:),X2t(:,:)
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double precision,allocatable :: Y2s(:,:),Y2t(:,:)
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double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:)
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! Output variables
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double precision,intent(out) :: EcAC(nspin)
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! Useful quantities
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nOOs = nO*nO
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nVVs = nV*nV
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nOOt = nO*(nO-1)/2
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nVVt = nV*(nV-1)/2
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! Memory allocation
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allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
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Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), &
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rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs), &
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Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
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Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
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rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt))
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allocate(TA(nS,nS),TB(nS,nS),Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
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allocate(TAs(nS,nS),TBs(nS,nS),TAt(nS,nS),TBt(nS,nS), &
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Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
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allocate(Ec(nAC,nspin))
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! Antisymmetrized kernel version
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@ -113,11 +113,6 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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lambda = rAC(iAC)
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! Initialize T matrix
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TA(:,:) = 0d0
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TB(:,:) = 0d0
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if(doXBS) then
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isp_T = 1
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@ -128,8 +123,8 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Omega1s,rho1s,Omega2s,rho2s,TAs)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Omega1s,rho1s,Omega2s,rho2s,TBs)
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isp_T = 2
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iblock = 4
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@ -139,12 +134,12 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Omega1t,rho1t,Omega2t,rho2t,TAt)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Omega1t,rho1t,Omega2t,rho2t,TBt)
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end if
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call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
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call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TAt+TAs,TBt+TBs, &
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EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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@ -183,11 +178,6 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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lambda = rAC(iAC)
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! Initialize T matrix
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TA(:,:) = 0d0
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TB(:,:) = 0d0
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if(doXBS) then
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isp_T = 1
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@ -198,8 +188,8 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Omega1s,rho1s,Omega2s,rho2s,TAs)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Omega1s,rho1s,Omega2s,rho2s,TBs)
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isp_T = 2
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iblock = 4
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@ -209,12 +199,12 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Omega1t,rho1t,Omega2t,rho2t,TAt)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Omega1t,rho1t,Omega2t,rho2t,TBt)
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end if
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call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
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call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TAt-TAs,TBt-TBs, &
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EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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|
|
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@ -20,7 +20,7 @@ subroutine UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,maxSCF,t
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integer,intent(in) :: max_diis
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integer,intent(in) :: guess_type
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logical,intent(in) :: mix
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logical,intent(in) :: level_shift
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double precision,intent(in) :: level_shift
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas
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double precision,intent(in) :: AO(nBas,nGrid)
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@ -275,10 +275,10 @@ subroutine UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,maxSCF,t
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! Level-shifting
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||||
if(level_shift .and. Conv > thresh) then
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if(level_shift > 0d0 .and. Conv > thresh) then
|
||||
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||||
do ispin=1,nspin
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call level_shifting(nBas,maxval(nO(ispin,:)),S,c,F(:,:,ispin))
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||||
call level_shifting(level_shift,nBas,maxval(nO(ispin,:)),S,c,F(:,:,ispin))
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||||
end do
|
||||
|
||||
end if
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||||
|
|
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|||
|
|
@ -1,4 +1,4 @@
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|||
subroutine level_shifting(nBas,nO,S,c,F)
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||||
subroutine level_shifting(level_shift,nBas,nO,S,c,F)
|
||||
|
||||
! Perform level-shifting on the Fock matrix
|
||||
|
||||
|
|
@ -6,6 +6,7 @@ subroutine level_shifting(nBas,nO,S,c,F)
|
|||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: level_shift
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
|
|
@ -15,7 +16,6 @@ subroutine level_shifting(nBas,nO,S,c,F)
|
|||
|
||||
double precision,allocatable :: F_MO(:,:)
|
||||
double precision,allocatable :: Sc(:,:)
|
||||
double precision,parameter :: LS = 0.1d0
|
||||
|
||||
integer :: a
|
||||
|
||||
|
|
@ -28,7 +28,7 @@ subroutine level_shifting(nBas,nO,S,c,F)
|
|||
F_MO(:,:) = matmul(transpose(c),matmul(F,c))
|
||||
|
||||
do a=nO+1,nBas
|
||||
F_MO(a,a) = F_MO(a,a) + LS
|
||||
F_MO(a,a) = F_MO(a,a) + level_shift
|
||||
end do
|
||||
|
||||
Sc(:,:) = matmul(S,c)
|
||||
|
|
|
|||
Loading…
Reference in New Issue