mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
remove old dft grid
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60c55aa94a
commit
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@ -204,7 +204,6 @@ program QuAcK
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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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@ -315,8 +314,9 @@ program QuAcK
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if(doKS) then
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call cpu_time(start_KS)
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! call KS(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, &
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! nBas,nO,S,T,V,Hc,ERI_AO,dipole_int,X,EUHF,eHF,cHF,PHF)
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call eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
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max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int)
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call cpu_time(end_KS)
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t_KS = end_KS - start_KS
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3017
src/eDFT/dft_grid.F
3017
src/eDFT/dft_grid.F
File diff suppressed because it is too large
Load Diff
@ -1,4 +1,5 @@
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program eDFT
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subroutine eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
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max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int)
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! exchange-correlation density-functional theory calculations
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@ -7,28 +8,43 @@ program eDFT
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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,ncent
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! Input variables
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double precision,allocatable :: ZNuc(:),rNuc(:,:)
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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,Ew
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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) :: nBas,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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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=8) :: method
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@ -65,7 +81,7 @@ program eDFT
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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 :: i,vmajor,vminor,vmicro
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! Hello World
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@ -77,40 +93,11 @@ program eDFT
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! Libxc version
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! call xc_f90_version(vmajor, vminor, vmicro)
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! write(*,'("Libxc version: ",I1,".",I1,".",I1)') vmajor, vminor, vmicro
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call xc_f90_version(vmajor, vminor, vmicro)
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write(*,'("Libxc version: ",I1,".",I1,".",I1)') vmajor, vminor, vmicro
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! call xcinfo()
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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 electrons 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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@ -121,45 +108,15 @@ program eDFT
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call read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aCC_w2, &
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maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type,doNcentered,occnum,Cx_choice)
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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(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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@ -1,79 +0,0 @@
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subroutine quadrature_grid(nRad,nAng,nGrid,root,weight)
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! Build roots and weights of quadrature grid
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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) :: nRad
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integer,intent(in) :: nAng
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integer,intent(in) :: nGrid
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! Local variables
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integer :: i,j,k
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double precision :: scale
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double precision,allocatable :: Radius(:)
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double precision,allocatable :: RadWeight(:)
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double precision,allocatable :: XYZ(:,:)
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double precision,allocatable :: XYZWeight(:)
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! Output variables
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double precision,intent(out) :: root(ncart,nGrid)
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double precision,intent(out) :: weight(nGrid)
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! Memory allocation
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allocate(Radius(nRad),RadWeight(nRad),XYZ(ncart,nAng),XYZWeight(nAng))
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! Findthe radial grid
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scale = 1d0
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call EulMac(Radius,RadWeight,nRad,scale)
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write(*,20)
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write(*,30)
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write(*,20)
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do i = 1,nRad
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write(*,40) i,Radius(i),RadWeight(i)
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end do
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write(*,20)
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write(*,*)
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! Find the angular grid
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call Lebdev(XYZ,XYZWeight,nAng)
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write(*,20)
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write(*,50)
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write(*,20)
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do j = 1,nAng
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write(*,60) j,(XYZ(k,j),k=1,ncart), XYZWeight(j)
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end do
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write(*,20)
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! Form the roots and weights
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k = 0
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do i=1,nRad
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do j=1,nAng
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k = k + 1
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root(:,k) = Radius(i)*XYZ(:,j)
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weight(k) = RadWeight(i)*XYZWeight(j)
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enddo
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enddo
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! Print grids
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20 format(T2,58('-'))
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30 format(T20,'Radial Quadrature',/, &
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T6,'I',T26,'Radius',T50,'Weight')
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40 format(T3,I4,T18,F17.10,T35,F25.10)
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50 format(T20,'Angular Quadrature',/, &
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T6,'I',T19,'X',T29,'Y',T39,'Z',T54,'Weight')
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60 format(T3,I4,T13,3F10.5,T50,F10.5)
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end subroutine quadrature_grid
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