pickOrbs_sym_uniform_ueg_single Subroutine

public subroutine pickOrbs_sym_uniform_ueg_single(ilut, nI, csf_i, excitInfo, pgen)

Arguments

Type IntentOptional Attributes Name
integer(kind=n_int), intent(in) :: ilut(0:nifguga)
integer, intent(in) :: nI(nel)
type(CSF_Info_t), intent(in) :: csf_i
type(ExcitationInformation_t), intent(out) :: excitInfo
real(kind=dp), intent(out) :: pgen

Contents


Source Code

    subroutine pickOrbs_sym_uniform_ueg_single(ilut, nI, csf_i, excitInfo, pgen)
        ! dummy function to abort calculation if single excitation in
        ! hubbard/ueg models gets called incorrectly
        integer(n_int), intent(in) :: ilut(0:nifguga)
        integer, intent(in) :: nI(nel)
        type(CSF_Info_t), intent(in) :: csf_i
        type(ExcitationInformation_t), intent(out) :: excitInfo
        real(dp), intent(out) :: pgen
        character(*), parameter :: this_routine = "pickOrbs_sym_uniform_ueg_single"

        pgen = 0.0_dp
        unused_var(ilut); unused_var(nI); unused_var(csf_i); unused_var(excitInfo)

        ! single excitations shouldnt be called in hubbard/ueg simulations
        ! due to k-point symmetry
        call stop_all(this_routine, &
                      "single excitation should not be called in Hubbard/UEG models due to k-point symmetries! abort!")

    end subroutine pickOrbs_sym_uniform_ueg_single