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removed stupid dependency on the AO integrals in basis_correction

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bpradines 2021-01-14 11:05:03 +01:00
parent 970f846a4d
commit e5da77577f
1 changed files with 3 additions and 15 deletions
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18
src/basis_correction/basis_correction.irp.f
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@ -7,22 +7,10 @@ program basis_correction
touch read_wf
no_core_density = .True.
touch no_core_density
provide ao_two_e_integrals_in_map
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_basis_correction
! call print_e_b
end
subroutine print_e_b
implicit none
print *, 'Hello world'
print*,'ecmd_lda_mu_of_r = ',ecmd_lda_mu_of_r
print*,'ecmd_pbe_ueg_mu_of_r = ',ecmd_pbe_ueg_mu_of_r
print*,'ecmd_pbe_ueg_eff_xi_mu_of_r = ',ecmd_pbe_ueg_eff_xi_mu_of_r
print*,''
print*,'psi_energy + E^B_LDA = ',psi_energy + ecmd_lda_mu_of_r
print*,'psi_energy + E^B_PBE_UEG = ',psi_energy + ecmd_pbe_ueg_mu_of_r
print*,'psi_energy + E^B_PBE_UEG_Xi = ',psi_energy + ecmd_pbe_ueg_eff_xi_mu_of_r
print*,''
print*,'mu_average_prov = ',mu_average_prov
end