QC2 – Advanced Quantum Chemistry Methods#

This is the guide to the practical course for QC2.

!> This is your module to write your very own SCF program.
module scf_main
    !> Include standard Fortran environment for IO
    use iso_fortran_env, only : output_unit, error_unit

    ! ------------------------------------------------------------------------
    !> library functions provided by your lab assistents:

    !> interface to LAPACK's double precision symmetric eigenvalue solver (dspev)
    !  examples:
    !  call solve_spev(mat, eigval, eigvec)
    use linear_algebra, only : solve_spev

    !> expansion of slater-functions into contracted gaussians,
    !  coefficients and primitive exponents are taken from R.F. Stewart, JCP, 1970
    !  example:
    !  call expand_slater(zeta, alpha, coeff)
    use slater, only : expand_slater

    !> calculates one-electron integrals and two-electron integrals over
    !  spherical gaussians (s-functions). One-electron quanities supported
    !  are overlap, kinetic energy and nuclear attraction integrals.
    !  Two-electron integrals are provided in chemist notation.
    !  examples:
    !  call oneint(xyz, chrg, r_a, r_b, alp, bet, ca, ca, s, t, v)
    !  call twoint(r_a, r_b, r_c, r_d, alp, bet, gam, del, ca, cb, cc, cd, g)
    use integrals, only : oneint, twoint

    !> prints a matrix quantity to screen
    !  examples:
    !  call write_vector(vec, name='vector')
    !  call write_matrix(mat, name='matrix')
    !  call write_matrix(mat, name='packed matrix')
    use print_matrix, only : write_vector, write_matrix

    !> other tools that may help you jump ahead with I/O-heavy tasks
    !  example:
    !  call read_line(input, line)
    use io_tools, only : read_line

    !> Always declare everything explicitly
    implicit none

    !> All subroutines within this module are not exported, except for scf_prog
    !  which is the entry point to your program
    private
    public :: scf_prog

    !> Selecting double precision real number
    integer, parameter :: wp = selected_real_kind(15)


contains


!> This is the entry point to your program, do not modify the dummy arguments
!  without adjusting the call in lib/prog.f90
subroutine scf_prog(input)

    !> Always declare everything explicitly
    implicit none

    !> IO unit bound to the input file
    integer, intent(in) :: input

    !> System specific data
    !> Number of atoms
    integer :: nat

    !> Number of electrons
    integer :: nel

    !> Atom coordinates of the system, all distances in bohr
    real(wp), allocatable :: xyz(:,:)

    !> Nuclear charges
    real(wp), allocatable :: chrg(:)

    !> Number of basis functions
    integer :: nbf

    !> Slater exponents of basis functions
    real(wp),allocatable :: zeta(:)

    !> Hartree-Fock energy
    real(wp) :: escf

    !  declarations may not be complete, so you have to add your own soon.
    !  Create a program that reads the input and prints out final results.
    !  And, please, indent your code.

    !  Write the self-consistent field procedure in a subroutine.
    write(output_unit, '(a)') 'Here could start a Hartree-Fock calculation'

end subroutine scf_prog


end module scf_main

Setup

Programming

Applications