mirror of https://github.com/pfloos/quack
186 lines
5.2 KiB
Fortran
186 lines
5.2 KiB
Fortran
subroutine 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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! Read basis set information
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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) :: nNuc,nO(nspin)
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double precision,intent(in) :: rNuc(nNuc,ncart)
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! Local variables
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integer :: nShAt,iNuc,iShell
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integer :: i,j,k,kk
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character :: shelltype
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! Output variables
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integer,intent(out) :: nShell,nBas
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double precision,intent(out) :: CenterShell(maxShell,ncart)
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integer,intent(out) :: TotAngMomShell(maxShell),KShell(maxShell)
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double precision,intent(out) :: DShell(maxShell,maxK),ExpShell(maxShell,maxK)
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integer,intent(out) :: nV(nspin)
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integer,intent(out) :: max_ang_mom(nNuc)
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double precision,intent(out) :: min_exponent(nNuc,maxL+1)
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double precision,intent(out) :: max_exponent(nNuc)
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!------------------------------------------------------------------------
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! Primary basis set information
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!------------------------------------------------------------------------
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! Open file with basis set specification
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open(unit=2,file='input/basis')
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! Read basis information
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write(*,'(A28)') 'Gaussian basis set'
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write(*,'(A28)') '------------------'
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! Initailization
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nShell = 0
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max_ang_mom(:) = 0
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min_exponent(:,:) = huge(0d0)
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max_exponent(:) = 0d0
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!------------------------------------------------------------------------
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! Loop over atoms
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!------------------------------------------------------------------------
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do i=1,nNuc
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read(2,*) iNuc,nShAt
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write(*,'(A28,1X,I16)') 'Atom n. ',iNuc
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write(*,'(A28,1X,I16)') 'number of shells ',nShAt
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write(*,'(A28)') '------------------'
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!------------------------------------------------------------------------
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! Loop over shells
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!------------------------------------------------------------------------
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do j=1,nShAt
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nShell = nShell + 1
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! Basis function centers
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do k=1,ncart
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CenterShell(nShell,k) = rNuc(iNuc,k)
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end do
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! Shell type and contraction degree
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read(2,*) shelltype,KShell(nShell)
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select case (shelltype)
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case ("S")
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TotAngMomShell(nShell) = 0
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write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell)
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case ("P")
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TotAngMomShell(nShell) = 1
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write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)
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case ("D")
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TotAngMomShell(nShell) = 2
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write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell)
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case ("F")
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TotAngMomShell(nShell) = 3
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write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell)
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case ("G")
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TotAngMomShell(nShell) = 4
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write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell)
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case ("H")
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TotAngMomShell(nShell) = 5
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write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell)
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case ("I")
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TotAngMomShell(nShell) = 6
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write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell)
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case ("J")
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TotAngMomShell(nShell) = 7
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write(*,'(A28,1X,I16)') 'j-type shell with K = ',KShell(nShell)
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case default
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call print_warning('!!! Angular momentum too high !!!')
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stop
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end select
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! Read exponents and contraction coefficients
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write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
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do k=1,Kshell(nShell)
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read(2,*) kk,ExpShell(nShell,k),DShell(nShell,k)
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write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
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end do
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min_exponent(iNuc,TotAngMomShell(nShell)+1) &
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= min(min_exponent(iNuc,TotAngMomShell(nShell)+1),minval(ExpShell(nShell,1:KShell(nShell))))
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max_exponent(iNuc) = max(max_exponent(iNuc),maxval(ExpShell(nShell,:)))
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max_ang_mom(iNuc) = max(max_ang_mom(iNuc),TotAngMomShell(nShell))
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end do
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!------------------------------------------------------------------------
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! End loop over shells
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!------------------------------------------------------------------------
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write(*,'(A28)') '------------------'
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! print*,'maximum angular momemtum for atom n. ',iNuc,' = '
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! print*,max_ang_mom(iNuc)
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! print*,'maximum exponent for atom n. ',iNuc,' = '
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! print*,max_exponent(iNuc)
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! print*,'minimum exponent for atom n. ',iNuc,' = '
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! print*,min_exponent(iNuc,1:max_ang_mom(iNuc)+1)
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end do
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!------------------------------------------------------------------------
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! End loop over atoms
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!------------------------------------------------------------------------
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! Total number of shells
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write(*,'(A28,1X,I16)') 'Number of shells',nShell
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write(*,'(A28)') '------------------'
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write(*,*)
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! Close file with basis set specification
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close(unit=2)
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! Calculate number of basis functions
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nBas = 0
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do iShell=1,nShell
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nBas = nBas + (TotAngMomShell(iShell)*TotAngMomShell(iShell) + 3*TotAngMomShell(iShell) + 2)/2
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end do
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write(*,'(A28)') '------------------'
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write(*,'(A28,1X,I16)') 'Number of basis functions',NBas
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write(*,'(A28)') '------------------'
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write(*,*)
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! Number of virtual orbitals
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nV(:) = nBas - nO(:)
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end subroutine
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