From e5da77577fdaa29f2990256d3a245e035f2feb60 Mon Sep 17 00:00:00 2001 From: bpradines Date: Thu, 14 Jan 2021 11:05:03 +0100 Subject: [PATCH 1/2] 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 From acd9192aa4393f41d1c81cea20248d8b6d22083b Mon Sep 17 00:00:00 2001 From: bpradines Date: Tue, 19 Jan 2021 19:01:52 +0100 Subject: [PATCH 2/2] fixed bug in weird dependence of mu(r) --- src/mu_of_r/f_hf_utils.irp.f | 1 + src/mu_of_r/f_psi_i_a_v_utils.irp.f | 3 +++ 2 files changed, 4 insertions(+) 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