quack/src/utils/read_basis.f90

subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, & 
                      max_ang_mom,min_exponent,max_exponent)

! Read basis set information

  implicit none
  include 'parameters.h'

! Input variables

  integer,intent(in)            :: nNuc,nO(nspin)
  double precision,intent(in)   :: rNuc(nNuc,ncart)

! Local variables

  integer                       :: nShAt,iNuc,iShell
  integer                       :: i,j,k,kk
  character                     :: shelltype

! Output variables

  integer,intent(out)           :: nShell,nBas
  double precision,intent(out)  :: CenterShell(maxShell,ncart)
  integer,intent(out)           :: TotAngMomShell(maxShell),KShell(maxShell)
  double precision,intent(out)  :: DShell(maxShell,maxK),ExpShell(maxShell,maxK)
  integer,intent(out)           :: nV(nspin)

  integer,intent(out)           :: max_ang_mom(nNuc)
  double precision,intent(out)  :: min_exponent(nNuc,maxL+1)
  double precision,intent(out)  :: max_exponent(nNuc)

!------------------------------------------------------------------------
! Primary basis set information
!------------------------------------------------------------------------

! Open file with basis set specification

  open(unit=2,file='input/basis')

! Read basis information

  write(*,'(A28)') 'Gaussian basis set'
  write(*,'(A28)') '------------------'

! Initailization

  nShell = 0
  max_ang_mom(:)    = 0
  min_exponent(:,:) = huge(0d0)
  max_exponent(:)   = 0d0

!------------------------------------------------------------------------
! Loop over atoms
!------------------------------------------------------------------------
 !  do i=1,nNuc

!     read(2,*) iNuc,nShAt
!     write(*,'(A28,1X,I16)') 'Atom n. ',iNuc
!     write(*,'(A28,1X,I16)') 'number of shells ',nShAt
!     write(*,'(A28)') '------------------'

! !------------------------------------------------------------------------
! ! Loop over shells
! !------------------------------------------------------------------------
!     do j=1,nShAt

!       nShell = nShell + 1

!      ! Basis function centers

!       do k=1,ncart
!         CenterShell(nShell,k) = rNuc(iNuc,k)
!       enddo

!       ! Shell type and contraction degree

!       read(2,*) shelltype,KShell(nShell)

!       select case (shelltype)
!         case ("S") 

!           TotAngMomShell(nShell) = 0
!           write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell)

!         case ("P")

!           TotAngMomShell(nShell) = 1
!            write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)

!         case ("D")

!           TotAngMomShell(nShell) = 2
!           write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell)

!         case ("F")

!           TotAngMomShell(nShell) = 3
!           write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell)

!         case ("G")

!           TotAngMomShell(nShell) = 4
!           write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell)

!         case ("H")

!           TotAngMomShell(nShell) = 5
!           write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell)

!         case ("I")

!           TotAngMomShell(nShell) = 6
!           write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell)

!         case ("J")

!           TotAngMomShell(nShell) = 7
!           write(*,'(A28,1X,I16)') 'j-type shell with K = ',KShell(nShell)

!         case default 

!          call print_warning('!!! Angular momentum too high !!!')
!          stop

!       end select

! ! Read exponents and contraction coefficients

!       write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
!       do k=1,Kshell(nShell)
!         read(2,*) kk,ExpShell(nShell,k),DShell(nShell,k)
!         write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
!       enddo

!       min_exponent(iNuc,TotAngMomShell(nShell)+1) & 
!         = min(min_exponent(iNuc,TotAngMomShell(nShell)+1),minval(ExpShell(nShell,1:KShell(nShell))))
!       max_exponent(iNuc) = max(max_exponent(iNuc),maxval(ExpShell(nShell,:)))
!       max_ang_mom(iNuc)  = max(max_ang_mom(iNuc),TotAngMomShell(nShell))

!     enddo
! !------------------------------------------------------------------------
! !   End loop over shells
! !------------------------------------------------------------------------

!     write(*,'(A28)') '------------------'

! !   print*,'maximum angular momemtum for atom n. ',iNuc,' = '
! !   print*,max_ang_mom(iNuc)
! !   print*,'maximum exponent for atom n. ',iNuc,' = '
! !   print*,max_exponent(iNuc)
! !   print*,'minimum exponent for atom n. ',iNuc,' = '
! !   print*,min_exponent(iNuc,1:max_ang_mom(iNuc)+1)

!   enddo
! !------------------------------------------------------------------------
! ! End loop over atoms
! !------------------------------------------------------------------------

! ! Total number of shells

!   write(*,'(A28,1X,I16)') 'Number of shells',nShell
!   write(*,'(A28)') '------------------'
!   write(*,*)

! ! Close file with basis set specification

!   close(unit=2)

! Calculate number of basis functions

  ! nBas = 0
  ! do iShell=1,nShell
  !   nBas = nBas + (TotAngMomShell(iShell)*TotAngMomShell(iShell) + 3*TotAngMomShell(iShell) + 2)/2
  ! enddo

!  write(*,'(A28)') '------------------'
!  write(*,'(A28,1X,I16)') 'Number of basis functions',NBas
!  write(*,'(A28)') '------------------'
!  write(*,*)

 open(unit=3,file='int/nBas.dat')
 read(3,*) nBas
 close(unit=3)

! Number of virtual orbitals

  nV(:) = nBas - nO(:)

end subroutine read_basis