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https://github.com/pfloos/quack
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clean up ppACFDT
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@ -170,4 +170,4 @@ subroutine MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e)
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end if
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end subroutine MP2
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end subroutine
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@ -191,4 +191,4 @@ subroutine MP3(nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,EHF,e)
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write(*,'(A32)') '-----------------------'
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write(*,*)
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end subroutine MP3
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end subroutine
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@ -156,4 +156,4 @@ subroutine UMP2(nBas,nC,nO,nV,nR,ERI_aa,ERI_ab,ERI_bb,ENuc,EHF,e,Ec)
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write(*,'(A32)') '--------------------------'
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write(*,*)
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end subroutine UMP2
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end subroutine
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@ -1,4 +1,4 @@
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subroutine ACFDT_pp(TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,e,EcAC)
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subroutine ppACFDT(TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,e,EcAC)
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! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem for pp sector
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@ -29,38 +29,24 @@ subroutine ACFDT_pp(TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,e,EcAC)
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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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integer :: nOO
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integer :: nVV
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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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double precision,allocatable :: Om1(:)
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double precision,allocatable :: X1(:,:)
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double precision,allocatable :: Y1(:,:)
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double precision,allocatable :: rho1(:,:,:)
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double precision,allocatable :: Om2(:)
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double precision,allocatable :: X2(:,:)
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double precision,allocatable :: Y2(:,:)
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double precision,allocatable :: rho2(:,:,:)
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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+1)/2
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nVVs = nV*(nV+1)/2
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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(Ec(nAC,nspin))
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! Antisymmetrized kernel version
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@ -74,6 +60,12 @@ subroutine ACFDT_pp(TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,e,EcAC)
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ispin = 1
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nOO = nO*(nO+1)/2
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nVV = nV*(nV+1)/2
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allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV),rho1(nBas,nBas,nVV), &
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Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO),rho2(nBas,nBas,nOO))
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write(*,*) '--------------'
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write(*,*) 'Singlet states'
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write(*,*) '--------------'
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@ -87,9 +79,9 @@ subroutine ACFDT_pp(TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,e,EcAC)
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lambda = rAC(iAC)
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call ppLR(ispin,TDA,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,e,ERI,Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcAC(ispin))
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call ppLR(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om1,X1,Y1,Om2,X2,Y2,EcAC(ispin))
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call ACFDT_pp_correlation_energy(ispin,nBas,nC,nO,nV,nR,nS,ERI,nOOs,nVVs,X1s,Y1s,X2s,Y2s,Ec(iAC,ispin))
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call ppACFDT_correlation_energy(ispin,nBas,nC,nO,nV,nR,nS,ERI,nOO,nVV,X1,Y1,X2,Y2,Ec(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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@ -102,6 +94,8 @@ subroutine ACFDT_pp(TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,e,EcAC)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,*)
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deallocate(Om1,X1,Y1,rho1,Om2,X2,Y2,rho2)
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end if
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! Triplet manifold
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@ -110,6 +104,12 @@ subroutine ACFDT_pp(TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,e,EcAC)
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ispin = 2
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nOO = nO*(nO-1)/2
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nVV = nV*(nV-1)/2
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allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV),rho1(nBas,nBas,nVV), &
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Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO),rho2(nBas,nBas,nOO))
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write(*,*) '--------------'
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write(*,*) 'Triplet states'
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write(*,*) '--------------'
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@ -125,9 +125,9 @@ subroutine ACFDT_pp(TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,e,EcAC)
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! Initialize T matrix
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call ppLR(ispin,TDA,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,e,ERI,Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcAC(ispin))
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call ppLR(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om1,X1,Y1,Om2,X2,Y2,EcAC(ispin))
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call ACFDT_pp_correlation_energy(ispin,nBas,nC,nO,nV,nR,nS,ERI,nOOt,nVVt,X1t,Y1t,X2t,Y2t,Ec(iAC,ispin))
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call ppACFDT_correlation_energy(ispin,nBas,nC,nO,nV,nR,nS,ERI,nOO,nVV,X1,Y1,X2,Y2,Ec(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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@ -140,6 +140,8 @@ subroutine ACFDT_pp(TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,e,EcAC)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,*)
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deallocate(Om1,X1,Y1,rho1,Om2,X2,Y2,rho2)
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end if
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end subroutine ACFDT_pp
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end subroutine
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@ -1,4 +1,4 @@
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subroutine ACFDT_pp_correlation_energy(ispin,nBas,nC,nO,nV,nR,nS,ERI,nOO,nVV,X1,Y1,X2,Y2,EcAC)
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subroutine ppACFDT_correlation_energy(ispin,nBas,nC,nO,nV,nR,nS,ERI,nOO,nVV,X1,Y1,X2,Y2,EcAC)
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! Compute the correlation energy via the adiabatic connection formula for the pp sector
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@ -47,5 +47,5 @@ subroutine ACFDT_pp_correlation_energy(ispin,nBas,nC,nO,nV,nR,nS,ERI,nOO,nVV,X1,
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+ trace_matrix(nOO,matmul(transpose(X2),matmul(C,X2)) + matmul(transpose(Y2),matmul(D,Y2))) &
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- trace_matrix(nVV,C) - trace_matrix(nOO,D)
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end subroutine ACFDT_pp_correlation_energy
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end subroutine
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@ -127,7 +127,7 @@ subroutine ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,dipo
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write(*,*) '---------------------------------------------------------'
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write(*,*)
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call ACFDT_pp(TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,e,EcAC)
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call ppACFDT(TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,e,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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