fixed ao to mo 3idx transformation

src/mo_basis/EZFIO.cfg

@@ -40,5 +40,6 @@ interface: ezfio
 [mo_num_per_kpt]
 type: integer
 doc: Number of |MOs| per kpt
+default: =(mo_basis.mo_num/nuclei.kpt_num)
 interface: ezfio
 

src/mo_two_e_ints/df_mo_ints.irp.f

@@ -265,13 +265,13 @@ subroutine df_mo_from_df_ao(df_mo,df_ao,n_mo,n_ao,n_df,n_k_pairs)
       do mu=1, df_num
         ints_jl = df_ao(:,:,mu,kjkl2)
         call zgemm('C','N',n_mo,n_ao,n_ao, &
-              (1.d0,0.d0), coef_j, n_ao, &
+              (1.d0,0.d0), coef_l, n_ao, &
               ints_jl, n_ao, &
               (0.d0,0.d0), ints_tmp, n_mo)
 
         call zgemm('N','N',n_mo,n_mo,n_ao, &
               (1.d0,0.d0), ints_tmp, n_mo, &
-              coef_l, n_ao, &
+              coef_j, n_ao, &
               (0.d0,0.d0), df_mo(:,:,mu,kjkl2), n_mo)
       enddo
     enddo

src/mo_two_e_ints/mo_bi_integrals.irp.f

@@ -41,7 +41,7 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
       call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_complex_2',mo_integrals_map_2)
       print*, 'MO integrals provided (periodic)'
       return
-    else if (read_df_mo_integrals) then
+    else if (read_df_mo_integrals.or.read_df_ao_integrals) then
       PROVIDE df_mo_integrals_complex
       call mo_map_fill_from_df
       return

src/utils_complex/create_ezfio_complex_3idx.py

@@ -149,6 +149,7 @@ if 'ao_two_e_ints' in qph5.keys():
 
 if 'mo_two_e_ints' in qph5.keys():
     df_num = qph5['ao_two_e_ints'].attrs['df_num']
+    ezfio.set_ao_two_e_ints_df_num(df_num)
     dfmo_re0=qph5['mo_two_e_ints/df_mo_integrals_real'][()].transpose((3,2,1,0))
     dfmo_im0=qph5['mo_two_e_ints/df_mo_integrals_imag'][()].transpose((3,2,1,0))
     dfmo_cmplx0 = np.stack((dfmo_re0,dfmo_im0),axis=-1).tolist()