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added basis_correction/print_su_pbe_ot.irp.f

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bpradines 2021-02-26 10:18:42 +01:00
parent f630a0aa4f
commit d6d8b0586c
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src/basis_correction/print_su_pbe_ot.irp.f Normal file
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program basis_corr_su_pbe_ot
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
read_wf = .True.
touch read_wf
no_core_density = .True.
touch no_core_density
if(io_mo_two_e_integrals .ne. "Read")then
provide ao_two_e_integrals_in_map
endif
provide mo_two_e_integrals_in_map
call print_su_pbe_ot
end
subroutine print_su_pbe_ot
implicit none
integer :: istate
do istate = 1, N_states
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
enddo
do istate = 1, N_states
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate)
enddo
end