mirror of
https://github.com/pfloos/quack
synced 2024-11-04 13:13:51 +01:00
URPA
This commit is contained in:
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2b7f31a340
commit
ce10bbaf56
@ -9,11 +9,11 @@
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# CIS CID CISD
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# CIS CID CISD
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F F F
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F F F
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# RPA RPAx ppRPA
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# RPA RPAx ppRPA
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F F F
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T F F
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# G0F2 evGF2 G0F3 evGF3
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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F F F F
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# G0W0 evGW qsGW
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# G0W0 evGW qsGW
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T F F
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F F F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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F F F
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F F F
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# MCMP2
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# MCMP2
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@ -634,8 +634,16 @@ program QuAcK
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if(doRPA) then
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if(doRPA) then
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call cpu_time(start_RPA)
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call cpu_time(start_RPA)
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call RPA(doACFDT,exchange_kernel,singlet,triplet,0d0, &
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if(unrestricted) then
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call UdRPA(doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,eHF)
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else
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call dRPA(doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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end if
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call cpu_time(end_RPA)
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call cpu_time(end_RPA)
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t_RPA = end_RPA - start_RPA
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t_RPA = end_RPA - start_RPA
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@ -651,8 +659,16 @@ program QuAcK
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if(doRPAx) then
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if(doRPAx) then
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call cpu_time(start_RPAx)
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call cpu_time(start_RPAx)
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call RPAx(doACFDT,exchange_kernel,singlet,triplet,0d0, &
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if(unrestricted) then
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call URPAx(doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,eHF)
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else
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call RPAx(doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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end if
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call cpu_time(end_RPAx)
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call cpu_time(end_RPAx)
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t_RPAx = end_RPAx - start_RPAx
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t_RPAx = end_RPAx - start_RPAx
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@ -1,5 +1,4 @@
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subroutine RPAx(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
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subroutine RPAx(doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,e)
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,e)
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! Perform random phase approximation calculation with exchange (aka TDHF)
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! Perform random phase approximation calculation with exchange (aka TDHF)
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@ -11,9 +10,9 @@ subroutine RPAx(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
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logical,intent(in) :: doACFDT
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: singlet
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double precision,intent(in) :: eta
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double precision,intent(in) :: eta
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logical,intent(in) :: triplet_manifold
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logical,intent(in) :: triplet
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integer,intent(in) :: nBas
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nO
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@ -55,7 +54,7 @@ subroutine RPAx(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
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! Singlet manifold
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! Singlet manifold
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if(singlet_manifold) then
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if(singlet) then
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ispin = 1
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ispin = 1
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@ -69,7 +68,7 @@ subroutine RPAx(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
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! Triplet manifold
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! Triplet manifold
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if(triplet_manifold) then
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if(triplet) then
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ispin = 2
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ispin = 2
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@ -105,7 +104,7 @@ subroutine RPAx(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
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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 ACFDT(exchange_kernel,.false.,.false.,.false.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
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call ACFDT(exchange_kernel,.false.,.false.,.false.,.false.,.false.,singlet,triplet,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC)
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nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC)
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if(exchange_kernel) then
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if(exchange_kernel) then
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152
src/QuAcK/URPAx.f90
Normal file
152
src/QuAcK/URPAx.f90
Normal file
@ -0,0 +1,152 @@
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subroutine URPAx(doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,e)
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! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
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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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double precision,intent(in) :: eta
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: e(nBas,nspin)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: ispin
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integer :: nS_aa,nS_bb,nS_sc
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double precision,allocatable :: Omega_sc(:)
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double precision,allocatable :: XpY_sc(:,:)
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double precision,allocatable :: XmY_sc(:,:)
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integer :: nS_ab,nS_ba,nS_sf
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double precision,allocatable :: Omega_sf(:)
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double precision,allocatable :: XpY_sf(:,:)
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double precision,allocatable :: XmY_sf(:,:)
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double precision :: rho_sc,rho_sf
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double precision :: EcRPAx(nspin)
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double precision :: EcAC(nspin)
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! Hello world
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write(*,*)
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write(*,*)'*********************************************************************'
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write(*,*)'| Unrestricted random phase approximation calculation with exchange |'
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write(*,*)'*********************************************************************'
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write(*,*)
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! Initialization
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EcRPAx(:) = 0d0
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EcAC(:) = 0d0
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! Spin-conserved transitions
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if(spin_conserved) then
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ispin = 1
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! Memory allocation
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nS_aa = nS(1)
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nS_bb = nS(2)
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nS_sc = nS_aa + nS_bb
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allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
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call unrestricted_linear_response(ispin,.false.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,rho_sc,EcRPAx(ispin),Omega_sc,XpY_sc,XmY_sc)
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call print_excitation('URPAx ',5,nS_sc,Omega_sc)
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! call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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endif
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! Spin-flip transitions
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if(spin_flip) then
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ispin = 2
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! Memory allocation
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nS_ab = (nO(1) - nC(1))*(nV(2) - nR(2))
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nS_ba = (nO(2) - nC(2))*(nV(1) - nR(1))
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nS_sf = nS_ab + nS_ba
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allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
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call unrestricted_linear_response(ispin,.false.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,1d0,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,rho_sf,EcRPAx(ispin),Omega_sf,XpY_sf,XmY_sf)
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call print_excitation('URPAx ',6,nS_sf,Omega_sf)
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! call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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endif
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! if(exchange_kernel) then
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! EcRPAx(1) = 0.5d0*EcRPAx(1)
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! EcRPAx(2) = 1.5d0*EcRPAx(2)
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! end if
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'Tr@URPAx correlation energy (spin-conserved) =',EcRPAx(1)
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write(*,'(2X,A50,F20.10)') 'Tr@URPAx correlation energy (spin-flip) =',EcRPAx(2)
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write(*,'(2X,A50,F20.10)') 'Tr@URPAx correlation energy =',EcRPAx(1) + EcRPAx(2)
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write(*,'(2X,A50,F20.10)') 'Tr@URPAx total energy =',ENuc + EUHF + EcRPAx(1) + EcRPAx(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! Compute the correlation energy via the adiabatic connection
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! if(doACFDT) then
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! write(*,*) '-------------------------------------------------------'
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! write(*,*) 'Adiabatic connection version of RPAx correlation energy'
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! write(*,*) '-------------------------------------------------------'
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! write(*,*)
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! call ACFDT(exchange_kernel,.false.,.false.,.false.,.false.,.false.,singlet,triplet,eta, &
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! nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC)
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! if(exchange_kernel) then
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! EcAC(1) = 0.5d0*EcAC(1)
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! EcAC(2) = 1.5d0*EcAC(2)
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! end if
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10)') 'AC@RPAx correlation energy (singlet) =',EcAC(1)
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! write(*,'(2X,A50,F20.10)') 'AC@RPAx correlation energy (triplet) =',EcAC(2)
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! write(*,'(2X,A50,F20.10)') 'AC@RPAx correlation energy =',EcAC(1) + EcAC(2)
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! write(*,'(2X,A50,F20.10)') 'AC@RPAx total energy =',ENuc + EUHF + EcAC(1) + EcAC(2)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! end if
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end subroutine URPAx
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152
src/QuAcK/UdRPA.f90
Normal file
152
src/QuAcK/UdRPA.f90
Normal file
@ -0,0 +1,152 @@
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subroutine UdRPA(doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,e)
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! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
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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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double precision,intent(in) :: eta
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: e(nBas,nspin)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: ispin
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integer :: nS_aa,nS_bb,nS_sc
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double precision,allocatable :: Omega_sc(:)
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double precision,allocatable :: XpY_sc(:,:)
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double precision,allocatable :: XmY_sc(:,:)
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integer :: nS_ab,nS_ba,nS_sf
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double precision,allocatable :: Omega_sf(:)
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double precision,allocatable :: XpY_sf(:,:)
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double precision,allocatable :: XmY_sf(:,:)
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double precision :: rho_sc,rho_sf
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double precision :: EcRPA(nspin)
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double precision :: EcAC(nspin)
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! Hello world
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write(*,*)
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write(*,*)'**************************************************************'
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write(*,*)'| Unrestricted direct random phase approximation calculation |'
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write(*,*)'**************************************************************'
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write(*,*)
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! Initialization
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EcRPA(:) = 0d0
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EcAC(:) = 0d0
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! Spin-conserved transitions
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if(spin_conserved) then
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ispin = 1
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! Memory allocation
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nS_aa = nS(1)
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nS_bb = nS(2)
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nS_sc = nS_aa + nS_bb
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allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
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call unrestricted_linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc)
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call print_excitation('URPA ',5,nS_sc,Omega_sc)
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! call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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endif
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! Spin-flip transitions
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if(spin_flip) then
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ispin = 2
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! Memory allocation
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nS_ab = (nO(1) - nC(1))*(nV(2) - nR(2))
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nS_ba = (nO(2) - nC(2))*(nV(1) - nR(1))
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nS_sf = nS_ab + nS_ba
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allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
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call unrestricted_linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,1d0,e, &
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|
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,rho_sf,EcRPA(ispin),Omega_sf,XpY_sf,XmY_sf)
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|
call print_excitation('URPA ',6,nS_sf,Omega_sf)
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||||||
|
! call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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||||||
|
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||||||
|
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||||||
|
endif
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||||||
|
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||||||
|
! if(exchange_kernel) then
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||||||
|
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|
! EcRPA(1) = 0.5d0*EcRPA(1)
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|
! EcRPA(2) = 1.5d0*EcRPA(2)
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||||||
|
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||||||
|
! end if
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
write(*,'(2X,A50,F20.10)') 'Tr@URPA correlation energy (spin-conserved) =',EcRPA(1)
|
||||||
|
write(*,'(2X,A50,F20.10)') 'Tr@URPA correlation energy (spin-flip) =',EcRPA(2)
|
||||||
|
write(*,'(2X,A50,F20.10)') 'Tr@URPA correlation energy =',EcRPA(1) + EcRPA(2)
|
||||||
|
write(*,'(2X,A50,F20.10)') 'Tr@URPA total energy =',ENuc + EUHF + EcRPA(1) + EcRPA(2)
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
! Compute the correlation energy via the adiabatic connection
|
||||||
|
|
||||||
|
! if(doACFDT) then
|
||||||
|
|
||||||
|
! write(*,*) '-------------------------------------------------------'
|
||||||
|
! write(*,*) 'Adiabatic connection version of RPA correlation energy'
|
||||||
|
! write(*,*) '-------------------------------------------------------'
|
||||||
|
! write(*,*)
|
||||||
|
|
||||||
|
! call ACFDT(exchange_kernel,.false.,.false.,.false.,.false.,.false.,singlet,triplet,eta, &
|
||||||
|
! nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC)
|
||||||
|
|
||||||
|
! if(exchange_kernel) then
|
||||||
|
|
||||||
|
! EcAC(1) = 0.5d0*EcAC(1)
|
||||||
|
! EcAC(2) = 1.5d0*EcAC(2)
|
||||||
|
|
||||||
|
! end if
|
||||||
|
|
||||||
|
! write(*,*)
|
||||||
|
! write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (singlet) =',EcAC(1)
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (triplet) =',EcAC(2)
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy =',EcAC(1) + EcAC(2)
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'AC@RPA total energy =',ENuc + EUHF + EcAC(1) + EcAC(2)
|
||||||
|
! write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
! write(*,*)
|
||||||
|
|
||||||
|
! end if
|
||||||
|
|
||||||
|
end subroutine UdRPA
|
||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
|
subroutine dRPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,e)
|
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,e)
|
||||||
|
|
||||||
! Perform a direct random phase approximation calculation
|
! Perform a direct random phase approximation calculation
|
||||||
@ -125,4 +125,4 @@ subroutine RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
end subroutine RPA
|
end subroutine dRPA
|
||||||
Loading…
Reference in New Issue
Block a user