QuAcK/src/utils/read_basis_pyscf.f90

subroutine read_basis_pyscf(nBas_AOs, nO, nV)

! Read basis set information from PySCF

  implicit none
  include 'parameters.h'

! Input variables

  integer,intent(in)           :: nO(nspin)

! Local variables

! Output variables

  integer,intent(out)           :: nV(nspin)
  integer,intent(out)           :: nBas_AOs

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

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

  write(*,'(A38)') '--------------------------------------'
  write(*,'(A38,1X,I16)') 'Number of basis functions (AOs)', nBas_AOs
  write(*,'(A38)') '--------------------------------------'
  write(*,*)

! Number of virtual orbitals

  nV(:) = nBas_AOs - nO(:)

end subroutine