mirror of
https://github.com/pfloos/quack
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233 lines
8.2 KiB
Fortran
233 lines
8.2 KiB
Fortran
program eDFT
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! exchange-correlation density-functional theory calculations
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implicit none
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include 'parameters.h'
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integer :: nNuc,nBas
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integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin)
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double precision :: ENuc,Ew
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double precision,allocatable :: ZNuc(:),rNuc(:,:)
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integer :: nShell
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integer,allocatable :: TotAngMomShell(:)
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integer,allocatable :: KShell(:)
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double precision,allocatable :: CenterShell(:,:)
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double precision,allocatable :: DShell(:,:)
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double precision,allocatable :: ExpShell(:,:)
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integer,allocatable :: max_ang_mom(:)
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double precision,allocatable :: min_exponent(:,:)
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double precision,allocatable :: max_exponent(:)
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double precision,allocatable :: S(:,:)
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double precision,allocatable :: T(:,:)
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double precision,allocatable :: V(:,:)
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double precision,allocatable :: Hc(:,:)
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double precision,allocatable :: X(:,:)
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double precision,allocatable :: ERI(:,:,:,:)
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double precision,allocatable :: c(:,:)
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character(len=7) :: method
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integer :: x_rung,c_rung
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character(len=12) :: 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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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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double precision,allocatable :: wEns(:)
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integer :: maxSCF,max_diis
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double precision :: thresh
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logical :: DIIS
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integer :: guess_type
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integer :: ortho_type
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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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! Read input information
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!------------------------------------------------------------------------
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! Read number of atoms, number of electroes of the system
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! nC = number of core orbitals
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! nO = number of occupied orbitals
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! nV = number of virtual orbitals (see below)
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! nR = number of Rydberg orbitals
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! nBas = number of basis functions (see below)
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! = nO + nV
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call read_molecule(nNuc,nEl(:),nO(:),nC(:),nR(:))
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allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
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! Read geometry
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call read_geometry(nNuc,ZNuc,rNuc,ENuc)
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allocate(CenterShell(maxShell,ncart),TotAngMomShell(maxShell),KShell(maxShell),DShell(maxShell,maxK), &
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ExpShell(maxShell,maxK),max_ang_mom(nNuc),min_exponent(nNuc,maxL+1),max_exponent(nNuc))
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!------------------------------------------------------------------------
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! Read basis set information
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!------------------------------------------------------------------------
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call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
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max_ang_mom,min_exponent,max_exponent)
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!------------------------------------------------------------------------
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! DFT options
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!------------------------------------------------------------------------
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! Allocate ensemble weights
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allocate(wEns(maxEns))
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call read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn, &
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nEns,wEns,maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type)
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!------------------------------------------------------------------------
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! Read one- and two-electron integrals
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!------------------------------------------------------------------------
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! Memory allocation for one- and two-electron integrals
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allocate(S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas), &
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X(nBas,nBas),ERI(nBas,nBas,nBas,nBas),c(nBas,nBas))
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! Read integrals
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call cpu_time(start_int)
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call system('./GoQCaml')
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call read_integrals(nEl(:),nBas,S,T,V,Hc,ERI)
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call cpu_time(end_int)
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t_int = end_int - start_int
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write(*,*)
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for reading integrals = ',t_int,' seconds'
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write(*,*)
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! Orthogonalization X = S^(-1/2)
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call orthogonalization_matrix(ortho_type,nBas,S,X)
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!------------------------------------------------------------------------
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! Construct quadrature grid
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!------------------------------------------------------------------------
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call read_grid(SGn,radial_precision,nRad,nAng,nGrid)
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! nGrid = nRad*nAng
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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 quadrature_grid(nRad,nAng,nGrid,root,weight)
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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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!------------------------------------------------------------------------
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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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LDA_centered = .true.
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!------------------------------------------------------------------------
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! Compute GOK-RKS energy
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!------------------------------------------------------------------------
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if(method == 'GOK-RKS') then
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call cpu_time(start_KS)
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:), &
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maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
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S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew,c(:,:))
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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 GOK-RKS = ',t_KS,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute LIM excitation energies
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!------------------------------------------------------------------------
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if(method == 'LIM-RKS') then
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call cpu_time(start_KS)
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call LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight(:), &
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maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
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S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,c(:,:))
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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 LIM-RKS = ',t_KS,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute MOM excitation energies
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!------------------------------------------------------------------------
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if(method == 'MOM-RKS') then
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call cpu_time(start_KS)
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call MOM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight(:), &
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maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
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S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,c(:,:))
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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 MOM-RKS = ',t_KS,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute GOK-UKS energy (BROKEN)
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!------------------------------------------------------------------------
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if(method == 'GOK-UKS') then
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call cpu_time(start_KS)
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call GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
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nBas,AO(:,:),dAO(:,:,:),nO(:),nV(:),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew)
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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 program eDFT
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