mirror of
https://github.com/pfloos/quack
synced 2024-07-25 12:17:35 +02:00
remove old dft grid
This commit is contained in:
parent
60c55aa94a
commit
cb2f4bc24b
@ -204,7 +204,6 @@ program QuAcK
|
||||
allocate(CenterShell(maxShell,ncart),TotAngMomShell(maxShell),KShell(maxShell),DShell(maxShell,maxK), &
|
||||
ExpShell(maxShell,maxK),max_ang_mom(nNuc),min_exponent(nNuc,maxL+1),max_exponent(nNuc))
|
||||
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Read basis set information
|
||||
!------------------------------------------------------------------------
|
||||
@ -315,8 +314,9 @@ program QuAcK
|
||||
if(doKS) then
|
||||
|
||||
call cpu_time(start_KS)
|
||||
! call KS(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, &
|
||||
! nBas,nO,S,T,V,Hc,ERI_AO,dipole_int,X,EUHF,eHF,cHF,PHF)
|
||||
call eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
|
||||
max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int)
|
||||
|
||||
call cpu_time(end_KS)
|
||||
|
||||
t_KS = end_KS - start_KS
|
||||
|
||||
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 @@
|
||||
program eDFT
|
||||
subroutine eDFT(nNuc,ZNuc,rNuc,nBas,nEl,nC,nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
|
||||
max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int)
|
||||
|
||||
! exchange-correlation density-functional theory calculations
|
||||
|
||||
@ -7,28 +8,43 @@ program eDFT
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
integer :: nNuc,nBas
|
||||
integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin)
|
||||
double precision :: ENuc,Ew,ncent
|
||||
! Input variables
|
||||
|
||||
double precision,allocatable :: ZNuc(:),rNuc(:,:)
|
||||
integer,intent(in) :: nNuc
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nEl(nspin)
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
double precision,intent(in) :: ENuc,Ew
|
||||
|
||||
double precision,intent(in) :: ZNuc(nNuc)
|
||||
double precision,intent(in) :: rNuc(nNuc,ncart)
|
||||
|
||||
integer,intent(in) :: nBas,nShell
|
||||
double precision,intent(in) :: CenterShell(maxShell,ncart)
|
||||
integer,intent(in) :: TotAngMomShell(maxShell)
|
||||
integer,intent(in) :: KShell(maxShell)
|
||||
double precision,intent(in) :: DShell(maxShell,maxK)
|
||||
double precision,intent(in) :: ExpShell(maxShell,maxK)
|
||||
integer,intent(in) :: max_ang_mom(nNuc)
|
||||
double precision,intent(in) :: min_exponent(nNuc,maxL+1)
|
||||
double precision,intent(in) :: max_exponent(nNuc)
|
||||
|
||||
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: T(nBas,nBas)
|
||||
double precision,intent(in) :: V(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: nShell
|
||||
integer,allocatable :: TotAngMomShell(:)
|
||||
integer,allocatable :: KShell(:)
|
||||
double precision,allocatable :: CenterShell(:,:)
|
||||
double precision,allocatable :: DShell(:,:)
|
||||
double precision,allocatable :: ExpShell(:,:)
|
||||
integer,allocatable :: max_ang_mom(:)
|
||||
double precision,allocatable :: min_exponent(:,:)
|
||||
double precision,allocatable :: max_exponent(:)
|
||||
|
||||
double precision,allocatable :: S(:,:)
|
||||
double precision,allocatable :: T(:,:)
|
||||
double precision,allocatable :: V(:,:)
|
||||
double precision,allocatable :: Hc(:,:)
|
||||
double precision,allocatable :: X(:,:)
|
||||
double precision,allocatable :: ERI(:,:,:,:)
|
||||
double precision,allocatable :: c(:,:)
|
||||
|
||||
character(len=8) :: method
|
||||
@ -65,7 +81,7 @@ program eDFT
|
||||
double precision,allocatable :: occnum(:,:,:)
|
||||
integer :: Cx_choice
|
||||
|
||||
integer :: i, vmajor, vminor, vmicro
|
||||
integer :: i,vmajor,vminor,vmicro
|
||||
|
||||
! Hello World
|
||||
|
||||
@ -77,40 +93,11 @@ program eDFT
|
||||
|
||||
! Libxc version
|
||||
|
||||
! call xc_f90_version(vmajor, vminor, vmicro)
|
||||
! write(*,'("Libxc version: ",I1,".",I1,".",I1)') vmajor, vminor, vmicro
|
||||
call xc_f90_version(vmajor, vminor, vmicro)
|
||||
write(*,'("Libxc version: ",I1,".",I1,".",I1)') vmajor, vminor, vmicro
|
||||
|
||||
! call xcinfo()
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Read input information
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Read number of atoms, number of electrons of the system
|
||||
! nC = number of core orbitals
|
||||
! nO = number of occupied orbitals
|
||||
! nV = number of virtual orbitals (see below)
|
||||
! nR = number of Rydberg orbitals
|
||||
! nBas = number of basis functions (see below)
|
||||
! = nO + nV
|
||||
|
||||
call read_molecule(nNuc,nEl(:),nO(:),nC(:),nR(:))
|
||||
allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
|
||||
|
||||
! Read geometry
|
||||
|
||||
call read_geometry(nNuc,ZNuc,rNuc,ENuc)
|
||||
|
||||
allocate(CenterShell(maxShell,ncart),TotAngMomShell(maxShell),KShell(maxShell),DShell(maxShell,maxK), &
|
||||
ExpShell(maxShell,maxK),max_ang_mom(nNuc),min_exponent(nNuc,maxL+1),max_exponent(nNuc))
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Read basis set information
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
|
||||
max_ang_mom,min_exponent,max_exponent)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! DFT options
|
||||
!------------------------------------------------------------------------
|
||||
@ -121,45 +108,15 @@ program eDFT
|
||||
call read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aCC_w2, &
|
||||
maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type,doNcentered,occnum,Cx_choice)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Read one- and two-electron integrals
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Memory allocation for one- and two-electron integrals
|
||||
|
||||
allocate(S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas), &
|
||||
X(nBas,nBas),ERI(nBas,nBas,nBas,nBas),c(nBas,nBas))
|
||||
|
||||
! Read integrals
|
||||
|
||||
call cpu_time(start_int)
|
||||
|
||||
call system('./GoQCaml')
|
||||
call read_integrals(nBas,S,T,V,Hc,ERI)
|
||||
|
||||
call cpu_time(end_int)
|
||||
|
||||
t_int = end_int - start_int
|
||||
write(*,*)
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for reading integrals = ',t_int,' seconds'
|
||||
write(*,*)
|
||||
|
||||
! Orthogonalization X = S^(-1/2)
|
||||
|
||||
call orthogonalization_matrix(ortho_type,nBas,S,X)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Construct quadrature grid
|
||||
!------------------------------------------------------------------------
|
||||
call read_grid(SGn,radial_precision,nRad,nAng,nGrid)
|
||||
! nGrid = nRad*nAng
|
||||
|
||||
call allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent,radial_precision,nAng,nGrid)
|
||||
|
||||
allocate(root(ncart,nGrid),weight(nGrid))
|
||||
|
||||
! call quadrature_grid(nRad,nAng,nGrid,root,weight)
|
||||
|
||||
call build_grid(nNuc,ZNuc,rNuc,max_ang_mom,min_exponent,max_exponent, &
|
||||
radial_precision,nRad,nAng,nGrid,weight,root)
|
||||
|
||||
|
||||
@ -1,79 +0,0 @@
|
||||
subroutine quadrature_grid(nRad,nAng,nGrid,root,weight)
|
||||
|
||||
! Build roots and weights of quadrature grid
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nRad
|
||||
integer,intent(in) :: nAng
|
||||
integer,intent(in) :: nGrid
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,k
|
||||
double precision :: scale
|
||||
double precision,allocatable :: Radius(:)
|
||||
double precision,allocatable :: RadWeight(:)
|
||||
double precision,allocatable :: XYZ(:,:)
|
||||
double precision,allocatable :: XYZWeight(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: root(ncart,nGrid)
|
||||
double precision,intent(out) :: weight(nGrid)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Radius(nRad),RadWeight(nRad),XYZ(ncart,nAng),XYZWeight(nAng))
|
||||
|
||||
! Findthe radial grid
|
||||
|
||||
scale = 1d0
|
||||
call EulMac(Radius,RadWeight,nRad,scale)
|
||||
|
||||
write(*,20)
|
||||
write(*,30)
|
||||
write(*,20)
|
||||
do i = 1,nRad
|
||||
write(*,40) i,Radius(i),RadWeight(i)
|
||||
end do
|
||||
write(*,20)
|
||||
write(*,*)
|
||||
|
||||
! Find the angular grid
|
||||
|
||||
call Lebdev(XYZ,XYZWeight,nAng)
|
||||
|
||||
write(*,20)
|
||||
write(*,50)
|
||||
write(*,20)
|
||||
do j = 1,nAng
|
||||
write(*,60) j,(XYZ(k,j),k=1,ncart), XYZWeight(j)
|
||||
end do
|
||||
write(*,20)
|
||||
|
||||
! Form the roots and weights
|
||||
|
||||
k = 0
|
||||
do i=1,nRad
|
||||
do j=1,nAng
|
||||
k = k + 1
|
||||
root(:,k) = Radius(i)*XYZ(:,j)
|
||||
weight(k) = RadWeight(i)*XYZWeight(j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Print grids
|
||||
|
||||
20 format(T2,58('-'))
|
||||
30 format(T20,'Radial Quadrature',/, &
|
||||
T6,'I',T26,'Radius',T50,'Weight')
|
||||
40 format(T3,I4,T18,F17.10,T35,F25.10)
|
||||
50 format(T20,'Angular Quadrature',/, &
|
||||
T6,'I',T19,'X',T29,'Y',T39,'Z',T54,'Weight')
|
||||
60 format(T3,I4,T13,3F10.5,T50,F10.5)
|
||||
|
||||
end subroutine quadrature_grid
|
||||
Loading…
Reference in New Issue
Block a user