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 diff --git a/src/mu_of_r/f_hf_utils.irp.f b/src/mu_of_r/f_hf_utils.irp.f index b89dda18..8480a288 100644 --- a/src/mu_of_r/f_hf_utils.irp.f +++ b/src/mu_of_r/f_hf_utils.irp.f @@ -9,6 +9,7 @@ BEGIN_PROVIDER [double precision, two_e_int_hf_f, (n_basis_orb,n_basis_orb,n_max END_DOC integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n double precision :: get_two_e_integral + PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals do orb_m = 1, n_max_occ_val_orb_for_hf! electron 1 m = list_valence_orb_for_hf(orb_m,1) do orb_n = 1, n_max_occ_val_orb_for_hf! electron 2 diff --git a/src/mu_of_r/f_psi_i_a_v_utils.irp.f b/src/mu_of_r/f_psi_i_a_v_utils.irp.f index aed054ae..427da199 100644 --- a/src/mu_of_r/f_psi_i_a_v_utils.irp.f +++ b/src/mu_of_r/f_psi_i_a_v_utils.irp.f @@ -235,6 +235,7 @@ BEGIN_PROVIDER [double precision, two_e_int_aa_f, (n_basis_orb,n_basis_orb,n_act END_DOC integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n double precision :: integrals_array(mo_num,mo_num),get_two_e_integral + PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals do orb_m = 1, n_act_orb ! electron 1 m = list_act(orb_m) do orb_n = 1, n_act_orb ! electron 2 @@ -264,6 +265,7 @@ BEGIN_PROVIDER [double precision, two_e_int_ia_f, (n_basis_orb,n_basis_orb,n_ina END_DOC integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n double precision :: integrals_array(mo_num,mo_num),get_two_e_integral + PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals do orb_m = 1, n_act_orb ! electron 1 m = list_act(orb_m) do orb_n = 1, n_inact_orb ! electron 2 @@ -293,6 +295,7 @@ BEGIN_PROVIDER [double precision, two_e_int_ii_f, (n_basis_orb,n_basis_orb,n_ina END_DOC integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n double precision :: get_two_e_integral,integrals_array(mo_num,mo_num) + PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals do orb_m = 1, n_inact_orb ! electron 1 m = list_inact(orb_m) do orb_n = 1, n_inact_orb ! electron 2