From e5da77577fdaa29f2990256d3a245e035f2feb60 Mon Sep 17 00:00:00 2001 From: bpradines Date: Thu, 14 Jan 2021 11:05:03 +0100 Subject: [PATCH] removed stupid dependency on the AO integrals in basis_correction --- src/basis_correction/basis_correction.irp.f | 18 +++--------------- 1 file changed, 3 insertions(+), 15 deletions(-) diff --git a/src/basis_correction/basis_correction.irp.f b/src/basis_correction/basis_correction.irp.f index 8d3264bc..a7ea7244 100644 --- a/src/basis_correction/basis_correction.irp.f +++ b/src/basis_correction/basis_correction.irp.f @@ -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