mirror of
https://github.com/pfloos/quack
synced 2024-11-07 06:33:55 +01:00
rename TDHF and co
This commit is contained in:
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c2b49b572e
commit
d84cff37b2
@ -1,127 +0,0 @@
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subroutine ACDFT(scaled_screening,dRPA,TDA,BSE,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho)
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! Compute the correlation energy via the adiabatic connection dissipation fluctuation theorem
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implicit none
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include 'parameters.h'
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include 'quadrature.h'
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! Input variables
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logical,intent(in) :: scaled_screening
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logical,intent(in) :: dRPA
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logical,intent(in) :: TDA
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logical,intent(in) :: BSE
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision :: Omega(nS,nspin)
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double precision :: XpY(nS,nS,nspin)
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double precision :: XmY(nS,nS,nspin)
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double precision :: rho(nBas,nBas,nS,nspin)
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! Local variables
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integer :: ispin
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logical :: adiabatic_connection
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integer :: iAC
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double precision :: lambda
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double precision,allocatable :: Ec(:,:)
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double precision,allocatable :: EcAC(:,:)
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! Memory allocation
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allocate(Ec(nAC,nspin),EcAC(nAC,nspin))
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if(singlet_manifold) then
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ispin = 1
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Ec(:,ispin) = 0d0
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EcAC(:,ispin) = 0d0
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write(*,*) '--------------'
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write(*,*) 'Singlet states'
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write(*,*) '--------------'
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write(*,*)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(V x P_lambda)'
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write(*,*) '-----------------------------------------------------------------------------------'
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do iAC=1,nAC
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lambda = rAC(iAC)
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if(scaled_screening) then
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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rho(:,:,:,ispin),Ec(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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end if
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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rho(:,:,:,ispin),Ec(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call Ec_AC(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),EcAC(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,Ec(iAC,ispin),EcAC(iAC,ispin)
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end do
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',0.5d0*dot_product(wAC,EcAC(:,ispin))
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,*)
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end if
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if(triplet_manifold) then
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ispin = 2
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Ec(:,ispin) = 0d0
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EcAC(:,ispin) = 0d0
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write(*,*) '--------------'
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write(*,*) 'Triplet states'
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write(*,*) '--------------'
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write(*,*)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(V x P_lambda)'
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write(*,*) '-----------------------------------------------------------------------------------'
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do iAC=1,nAC
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lambda = rAC(iAC)
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if(scaled_screening) then
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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rho(:,:,:,ispin),Ec(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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end if
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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rho(:,:,:,ispin),Ec(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call Ec_AC(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),EcAC(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,Ec(iAC,ispin),EcAC(iAC,ispin)
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end do
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',0.5d0*dot_product(wAC,EcAC(:,ispin))
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,*)
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end if
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end subroutine ACDFT
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@ -1,92 +0,0 @@
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subroutine Ec_AC(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,EcAC)
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! Compute the correlation energy via the adiabatic connection formula
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: ispin
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logical,intent(in) :: dRPA
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: XpY(nS,nS)
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double precision,intent(in) :: XmY(nS,nS)
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! Local variables
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integer :: i,j,a,b
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integer :: ia,jb,kc
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double precision :: delta_spin
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double precision :: delta_dRPA
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double precision,allocatable :: P(:,:)
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double precision,allocatable :: Ap(:,:)
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double precision,allocatable :: Bp(:,:)
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double precision,allocatable :: X(:,:)
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double precision,allocatable :: Y(:,:)
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double precision,external :: trace_matrix
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! Output variables
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double precision,intent(out) :: EcAC
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! Singlet or triplet manifold?
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delta_spin = 0d0
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if(ispin == 1) delta_spin = +1d0
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if(ispin == 2) delta_spin = -1d0
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! Direct RPA
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delta_dRPA = 0d0
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if(dRPA) delta_dRPA = 1d0
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! Memory allocation
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allocate(P(nS,nS),Ap(nS,nS),Bp(nS,nS),X(nS,nS),Y(nS,nS))
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! Compute P = (X+Y)(X+Y) - 1
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P(:,:) = matmul(transpose(XpY),XpY)
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do ia=1,nS
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P(ia,ia) = P(ia,ia) - 1d0
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enddo
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! Compute Aiajb = (ia|bj) and Biajb = (ia|jb)
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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Ap(ia,jb) = (1d0 + delta_spin)*ERI(i,b,a,j)
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Bp(ia,jb) = (1d0 + delta_spin)*ERI(i,j,b,a)
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enddo
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enddo
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enddo
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enddo
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! Compute Tr(A x P)
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! EcAC = trace_matrix(nS,matmul(Ap,P))
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! print*,'EcAC =',EcAC
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X(:,:) = 0.5d0*(XpY(:,:) + XmY(:,:))
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Y(:,:) = 0.5d0*(XpY(:,:) - XmY(:,:))
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EcAC = trace_matrix(nS,matmul(X,matmul(Bp,transpose(Y))) + matmul(Y,matmul(Bp,transpose(X)))) &
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+ trace_matrix(nS,matmul(X,matmul(Ap,transpose(X))) + matmul(Y,matmul(Ap,transpose(Y)))) &
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- trace_matrix(nS,Ap)
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! print*,'EcAC =',EcAC
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end subroutine Ec_AC
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@ -173,7 +173,7 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
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end if
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end if
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call ACDFT(scaled_screening,.true.,TDA,BSE,singlet_manifold,triplet_manifold, &
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call ACFDT(scaled_screening,.true.,TDA,BSE,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ERI,eG0W0,Omega,XpY,XmY,rho)
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nBas,nC,nO,nV,nR,nS,ERI,eG0W0,Omega,XpY,XmY,rho)
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end if
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end if
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@ -8,7 +8,7 @@ program QuAcK
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logical :: doMP2,doMP3,doMP2F12
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logical :: doMP2,doMP3,doMP2F12
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logical :: doCCD,doCCSD,doCCSDT
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logical :: doCCD,doCCSD,doCCSDT
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logical :: do_ring_CCD,do_ladder_CCD
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logical :: do_ring_CCD,do_ladder_CCD
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logical :: doCIS,doRPA,doTDHF
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logical :: doCIS,doRPA,doRPAx
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logical :: doppRPA,doADC
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logical :: doppRPA,doADC
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logical :: doGF2,doGF3
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logical :: doGF2,doGF3
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logical :: doG0W0,doevGW,doqsGW
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logical :: doG0W0,doevGW,doqsGW
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@ -47,7 +47,7 @@ program QuAcK
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double precision :: start_CCSD ,end_CCSD ,t_CCSD
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double precision :: start_CCSD ,end_CCSD ,t_CCSD
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double precision :: start_CIS ,end_CIS ,t_CIS
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double precision :: start_CIS ,end_CIS ,t_CIS
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double precision :: start_RPA ,end_RPA ,t_RPA
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double precision :: start_RPA ,end_RPA ,t_RPA
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double precision :: start_TDHF ,end_TDHF ,t_TDHF
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double precision :: start_RPAx ,end_RPAx ,t_RPAx
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double precision :: start_ppRPA ,end_ppRPA ,t_ppRPA
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double precision :: start_ppRPA ,end_ppRPA ,t_ppRPA
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double precision :: start_ADC ,end_ADC ,t_ADC
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double precision :: start_ADC ,end_ADC ,t_ADC
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double precision :: start_GF2 ,end_GF2 ,t_GF2
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double precision :: start_GF2 ,end_GF2 ,t_GF2
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@ -113,7 +113,7 @@ program QuAcK
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doMP2,doMP3,doMP2F12, &
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doMP2,doMP3,doMP2F12, &
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doCCD,doCCSD,doCCSDT, &
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doCCD,doCCSD,doCCSDT, &
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do_ring_CCD,do_ladder_CCD, &
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do_ring_CCD,do_ladder_CCD, &
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doCIS,doRPA,doTDHF, &
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doCIS,doRPA,doRPAx, &
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doppRPA,doADC, &
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doppRPA,doADC, &
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doGF2,doGF3, &
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doGF2,doGF3, &
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doG0W0,doevGW,doqsGW, &
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doG0W0,doevGW,doqsGW, &
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@ -444,17 +444,17 @@ program QuAcK
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end if
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end if
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Compute TDHF excitations
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! Compute RPAx excitations
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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if(doTDHF) then
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if(doRPAx) then
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call cpu_time(start_TDHF)
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call cpu_time(start_RPAx)
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call TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO_basis,eHF)
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call RPAx(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO_basis,eHF)
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call cpu_time(end_TDHF)
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call cpu_time(end_RPAx)
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t_TDHF = end_TDHF - start_TDHF
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t_RPAx = end_RPAx - start_RPAx
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for TDHF = ',t_TDHF,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPAx = ',t_RPAx,' seconds'
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write(*,*)
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write(*,*)
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end if
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end if
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@ -93,7 +93,7 @@ subroutine RPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,E
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write(*,*) '------------------------------------------------------'
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write(*,*) '------------------------------------------------------'
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write(*,*)
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write(*,*)
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call ACDFT(.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold, &
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call ACFDT(.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho)
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nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho)
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end if
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end if
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@ -1,101 +0,0 @@
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subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,e)
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! Perform random phase approximation calculation
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implicit none
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include 'parameters.h'
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include 'quadrature.h'
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! Input variables
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: ispin
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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 :: rho
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double precision :: EcRPA(nspin)
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logical :: adiabatic_connection
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Time-dependent Hartree-Fock calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Initialization
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EcRPA(:) = 0d0
|
|
||||||
|
|
||||||
! Memory allocation
|
|
||||||
|
|
||||||
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
|
|
||||||
|
|
||||||
! Singlet manifold
|
|
||||||
|
|
||||||
if(singlet_manifold) then
|
|
||||||
|
|
||||||
ispin = 1
|
|
||||||
|
|
||||||
call linear_response(ispin,.false.,.false.,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
|
|
||||||
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
||||||
call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
! Triplet manifold
|
|
||||||
|
|
||||||
if(triplet_manifold) then
|
|
||||||
|
|
||||||
ispin = 2
|
|
||||||
|
|
||||||
call linear_response(ispin,.false.,.false.,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
|
|
||||||
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
||||||
call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
write(*,*)
|
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
|
||||||
write(*,'(2X,A40,F15.6)') 'Tr@TDHF correlation energy (singlet) =',EcRPA(1)
|
|
||||||
write(*,'(2X,A40,F15.6)') 'Tr@TDHF correlation energy (triplet) =',EcRPA(2)
|
|
||||||
write(*,'(2X,A40,F15.6)') 'Tr@TDHF correlation energy =',EcRPA(1) + EcRPA(2)
|
|
||||||
write(*,'(2X,A40,F15.6)') 'Tr@TDHF total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
|
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
! Compute the correlation energy via the adiabatic connection
|
|
||||||
|
|
||||||
adiabatic_connection = .true.
|
|
||||||
|
|
||||||
if(adiabatic_connection) then
|
|
||||||
|
|
||||||
write(*,*) '-------------------------------------------------------'
|
|
||||||
write(*,*) 'Adiabatic connection version of TDHF correlation energy'
|
|
||||||
write(*,*) '-------------------------------------------------------'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
call ACDFT(.false.,.false.,.false.,.false.,singlet_manifold,triplet_manifold, &
|
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
end subroutine TDHF
|
|
||||||
@ -279,7 +279,7 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call ACDFT(scaled_screening,.true.,TDA,BSE,singlet_manifold,triplet_manifold, &
|
call ACFDT(scaled_screening,.true.,TDA,BSE,singlet_manifold,triplet_manifold, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,eGW,Omega,XpY,XmY,rho)
|
nBas,nC,nO,nV,nR,nS,ERI,eGW,Omega,XpY,XmY,rho)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
|||||||
@ -21,7 +21,6 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ER
|
|||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
logical :: BSE
|
|
||||||
integer :: ispin
|
integer :: ispin
|
||||||
integer :: nOO
|
integer :: nOO
|
||||||
integer :: nVV
|
integer :: nVV
|
||||||
@ -46,10 +45,6 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ER
|
|||||||
|
|
||||||
Ec_ppRPA(:) = 0d0
|
Ec_ppRPA(:) = 0d0
|
||||||
|
|
||||||
! Switch off Bethe-Salpeter equation for TDHF
|
|
||||||
|
|
||||||
BSE = .false.
|
|
||||||
|
|
||||||
! Singlet manifold
|
! Singlet manifold
|
||||||
|
|
||||||
if(singlet_manifold) then
|
if(singlet_manifold) then
|
||||||
@ -66,7 +61,7 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ER
|
|||||||
allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), &
|
allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), &
|
||||||
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
|
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
|
||||||
|
|
||||||
call linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
|
call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
|
||||||
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
|
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
|
||||||
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
|
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
|
||||||
Ec_ppRPA(ispin))
|
Ec_ppRPA(ispin))
|
||||||
@ -95,7 +90,7 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ER
|
|||||||
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
|
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
|
||||||
|
|
||||||
|
|
||||||
call linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
|
call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
|
||||||
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
|
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
|
||||||
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
|
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
|
||||||
Ec_ppRPA(ispin))
|
Ec_ppRPA(ispin))
|
||||||
@ -109,10 +104,10 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ER
|
|||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,'(2X,A40,F15.6)') 'pp-RPA correlation energy (singlet) =',Ec_ppRPA(1)
|
write(*,'(2X,A40,F15.6)') 'Tr@ppRPA correlation energy (singlet) =',Ec_ppRPA(1)
|
||||||
write(*,'(2X,A40,F15.6)') 'pp-RPA correlation energy (triplet) =',3d0*Ec_ppRPA(2)
|
write(*,'(2X,A40,F15.6)') 'Tr@ppRPA correlation energy (triplet) =',3d0*Ec_ppRPA(2)
|
||||||
write(*,'(2X,A40,F15.6)') 'pp-RPA correlation energy =',Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
|
write(*,'(2X,A40,F15.6)') 'Tr@ppRPA correlation energy =',Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
|
||||||
write(*,'(2X,A40,F15.6)') 'pp-RPA total energy =',ENuc + ERHF + Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
|
write(*,'(2X,A40,F15.6)') 'Tr@ppRPA total energy =',ENuc + ERHF + Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
|
|||||||
@ -311,7 +311,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call ACDFT(scaled_screening,.true.,TDA,BSE,singlet_manifold,triplet_manifold, &
|
call ACFDT(scaled_screening,.true.,TDA,BSE,singlet_manifold,triplet_manifold, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,Omega,XpY,XmY,rho)
|
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,Omega,XpY,XmY,rho)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
|||||||
@ -2,7 +2,7 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
|||||||
doMP2,doMP3,doMP2F12, &
|
doMP2,doMP3,doMP2F12, &
|
||||||
doCCD,doCCSD,doCCSDT, &
|
doCCD,doCCSD,doCCSDT, &
|
||||||
do_ring_CCD,do_ladder_CCD, &
|
do_ring_CCD,do_ladder_CCD, &
|
||||||
doCIS,doRPA,doTDHF, &
|
doCIS,doRPA,doRPAx, &
|
||||||
doppRPA,doADC, &
|
doppRPA,doADC, &
|
||||||
doGF2,doGF3, &
|
doGF2,doGF3, &
|
||||||
doG0W0,doevGW,doqsGW, &
|
doG0W0,doevGW,doqsGW, &
|
||||||
@ -19,7 +19,7 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
|||||||
logical,intent(out) :: doMP2,doMP3,doMP2F12
|
logical,intent(out) :: doMP2,doMP3,doMP2F12
|
||||||
logical,intent(out) :: doCCD,doCCSD,doCCSDT
|
logical,intent(out) :: doCCD,doCCSD,doCCSDT
|
||||||
logical,intent(out) :: do_ring_CCD,do_ladder_CCD
|
logical,intent(out) :: do_ring_CCD,do_ladder_CCD
|
||||||
logical,intent(out) :: doCIS,doRPA,doTDHF,doppRPA,doADC
|
logical,intent(out) :: doCIS,doRPA,doRPAx,doppRPA,doADC
|
||||||
logical,intent(out) :: doGF2,doGF3
|
logical,intent(out) :: doGF2,doGF3
|
||||||
logical,intent(out) :: doG0W0,doevGW,doqsGW
|
logical,intent(out) :: doG0W0,doevGW,doqsGW
|
||||||
logical,intent(out) :: doG0T0,doevGT,doqsGT
|
logical,intent(out) :: doG0T0,doevGT,doqsGT
|
||||||
@ -52,7 +52,7 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
|||||||
|
|
||||||
doCIS = .false.
|
doCIS = .false.
|
||||||
doRPA = .false.
|
doRPA = .false.
|
||||||
doTDHF = .false.
|
doRPAx = .false.
|
||||||
doppRPA = .false.
|
doppRPA = .false.
|
||||||
doADC = .false.
|
doADC = .false.
|
||||||
|
|
||||||
@ -101,7 +101,7 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
|||||||
read(1,*) answer1,answer2,answer3,answer4,answer5
|
read(1,*) answer1,answer2,answer3,answer4,answer5
|
||||||
if(answer1 == 'T') doCIS = .true.
|
if(answer1 == 'T') doCIS = .true.
|
||||||
if(answer2 == 'T') doRPA = .true.
|
if(answer2 == 'T') doRPA = .true.
|
||||||
if(answer3 == 'T') doTDHF = .true.
|
if(answer3 == 'T') doRPAx = .true.
|
||||||
if(answer4 == 'T') doppRPA = .true.
|
if(answer4 == 'T') doppRPA = .true.
|
||||||
if(answer5 == 'T') doADC = .true.
|
if(answer5 == 'T') doADC = .true.
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user