subroutine read_basis_pyscf(nBas,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 !------------------------------------------------------------------------ ! Primary basis set information !------------------------------------------------------------------------ open(unit=3,file='int/nBas.dat') read(3, *) nBas close(unit=3) ! write(*,'(A38)') '--------------------------------------' ! write(*,'(A38,1X,I16)') 'Number of basis functions (AOs)', nBas ! write(*,'(A38)') '--------------------------------------' ! write(*,*) ! Number of virtual orbitals nV(:) = nBas - nO(:) end subroutine