mirror of
https://github.com/pfloos/quack
synced 2024-06-01 19:05:27 +02:00
202 lines
6.9 KiB
Fortran
202 lines
6.9 KiB
Fortran
subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC,nO,nV,nR, &
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nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
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max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI,dipole_int,Ew,eKS,cKS,PKS,Vxc)
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! exchange-correlation density-functional theory calculations
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! use xc_f90_lib_m
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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) :: maxSCF
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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) :: thresh
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integer,intent(in) :: nNuc
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integer,intent(in) :: nBas
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integer,intent(in) :: nEl(nspin)
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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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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ZNuc(nNuc)
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double precision,intent(in) :: rNuc(nNuc,ncart)
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integer,intent(in) :: nShell
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double precision,intent(in) :: CenterShell(maxShell,ncart)
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integer,intent(in) :: TotAngMomShell(maxShell)
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integer,intent(in) :: KShell(maxShell)
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double precision,intent(in) :: DShell(maxShell,maxK)
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double precision,intent(in) :: ExpShell(maxShell,maxK)
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integer,intent(in) :: max_ang_mom(nNuc)
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double precision,intent(in) :: min_exponent(nNuc,maxL+1)
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double precision,intent(in) :: max_exponent(nNuc)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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! Local variables
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character(len=8) :: method
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integer :: x_rung,c_rung
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integer :: x_DFA,c_DFA
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logical :: LDA_centered = .true.
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integer :: SGn
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double precision :: radial_precision
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integer :: nRad
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integer :: nAng
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integer :: nGrid
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double precision,allocatable :: root(:,:)
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double precision,allocatable :: weight(:)
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integer :: nCC
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double precision,allocatable :: aCC(:,:)
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double precision,allocatable :: AO(:,:)
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double precision,allocatable :: dAO(:,:,:)
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double precision :: start_KS,end_KS,t_KS
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double precision :: start_int,end_int,t_int
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integer :: nEns
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logical :: doNcentered
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double precision,allocatable :: wEns(:)
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double precision,allocatable :: occnum(:,:,:)
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integer :: Cx_choice
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integer :: i,vmajor,vminor,vmicro
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integer :: iBas,iEns,ispin
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integer :: icart,iGrid
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! Output variables
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double precision,intent(out) :: Ew
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double precision,intent(out) :: eKS(nBas,nspin)
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double precision,intent(out) :: cKS(nBas,nBas,nspin)
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double precision,intent(out) :: PKS(nBas,nBas,nspin)
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double precision,intent(out) :: Vxc(nBas,nspin)
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! Hello World
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write(*,*)
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write(*,*) '******************************************'
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write(*,*) '* eDFT: density-functional for ensembles *'
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write(*,*) '******************************************'
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write(*,*)
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!------------------------------------------------------------------------
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! DFT options
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!------------------------------------------------------------------------
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! Allocate ensemble weights and MO coefficients
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allocate(wEns(maxEns),aCC(maxCC,maxEns-1),occnum(nBas,nspin,maxEns))
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call read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,nCC,aCC, &
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doNcentered,occnum,Cx_choice)
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!------------------------------------------------------------------------
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! Construct quadrature grid
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!------------------------------------------------------------------------
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if(SGn == -1) then
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write(*,*) '*** Quadrature grid on atomic sites ! ***'
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write(*,*)
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nGrid = nNuc
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allocate(root(ncart,nGrid),weight(nGrid))
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do icart=1,ncart
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do iGrid=1,nGrid
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root(icart,iGrid) = rNuc(iGrid,icart)
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end do
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end do
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weight(:) = 1d0
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else
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call read_grid(SGn,radial_precision,nRad,nAng,nGrid)
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call allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent,radial_precision,nAng,nGrid)
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allocate(root(ncart,nGrid),weight(nGrid))
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call build_grid(nNuc,ZNuc,rNuc,max_ang_mom,min_exponent,max_exponent, &
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radial_precision,nRad,nAng,nGrid,weight,root)
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end if
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!------------------------------------------------------------------------
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! Calculate AO values at grid points
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!------------------------------------------------------------------------
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allocate(AO(nBas,nGrid),dAO(ncart,nBas,nGrid))
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call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,nGrid,root,AO,dAO)
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!------------------------------------------------------------------------
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! Compute UKS energy
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!------------------------------------------------------------------------
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if(method == 'UKS') then
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! Reset occupation numbers for conventional UKS calculation
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occnum(:,:,:) = 0d0
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do ispin=1,nspin
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do iBas=1,nO(ispin)
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do iEns=1,nEns
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occnum(iBas,ispin,iEns) = 1d0
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end do
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end do
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end do
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call cpu_time(start_KS)
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call UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC(1:nCC,1:nEns-1),nGrid,weight, &
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maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
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call cpu_time(end_KS)
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t_KS = end_KS - start_KS
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UKS = ',t_KS,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute UKS energy for ensembles
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!------------------------------------------------------------------------
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if(method == 'eDFT-UKS') then
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call cpu_time(start_KS)
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call UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC(1:nCC,1:nEns-1),nGrid,weight, &
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maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
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call cpu_time(end_KS)
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t_KS = end_KS - start_KS
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UKS = ',t_KS,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! End of eDFT
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!------------------------------------------------------------------------
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end subroutine eDFT
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