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29 lines
902 B
Fortran
29 lines
902 B
Fortran
program basis_correction
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implicit none
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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read_wf = .True.
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touch read_wf
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no_core_density = .True.
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touch no_core_density
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provide ao_two_e_integrals_in_map
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provide mo_two_e_integrals_in_map
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call print_basis_correction
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! call print_e_b
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end
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subroutine print_e_b
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implicit none
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print *, 'Hello world'
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print*,'ecmd_lda_mu_of_r = ',ecmd_lda_mu_of_r
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print*,'ecmd_pbe_ueg_mu_of_r = ',ecmd_pbe_ueg_mu_of_r
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print*,'ecmd_pbe_ueg_eff_xi_mu_of_r = ',ecmd_pbe_ueg_eff_xi_mu_of_r
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print*,''
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print*,'psi_energy + E^B_LDA = ',psi_energy + ecmd_lda_mu_of_r
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print*,'psi_energy + E^B_PBE_UEG = ',psi_energy + ecmd_pbe_ueg_mu_of_r
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print*,'psi_energy + E^B_PBE_UEG_Xi = ',psi_energy + ecmd_pbe_ueg_eff_xi_mu_of_r
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print*,''
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print*,'mu_average_prov = ',mu_average_prov
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end
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