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fixed ao to mo 3idx transformation
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@ -40,5 +40,6 @@ interface: ezfio
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[mo_num_per_kpt]
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[mo_num_per_kpt]
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type: integer
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type: integer
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doc: Number of |MOs| per kpt
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doc: Number of |MOs| per kpt
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default: =(mo_basis.mo_num/nuclei.kpt_num)
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interface: ezfio
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interface: ezfio
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@ -265,13 +265,13 @@ subroutine df_mo_from_df_ao(df_mo,df_ao,n_mo,n_ao,n_df,n_k_pairs)
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do mu=1, df_num
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do mu=1, df_num
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ints_jl = df_ao(:,:,mu,kjkl2)
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ints_jl = df_ao(:,:,mu,kjkl2)
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call zgemm('C','N',n_mo,n_ao,n_ao, &
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call zgemm('C','N',n_mo,n_ao,n_ao, &
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(1.d0,0.d0), coef_j, n_ao, &
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(1.d0,0.d0), coef_l, n_ao, &
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ints_jl, n_ao, &
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ints_jl, n_ao, &
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(0.d0,0.d0), ints_tmp, n_mo)
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(0.d0,0.d0), ints_tmp, n_mo)
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call zgemm('N','N',n_mo,n_mo,n_ao, &
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call zgemm('N','N',n_mo,n_mo,n_ao, &
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(1.d0,0.d0), ints_tmp, n_mo, &
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(1.d0,0.d0), ints_tmp, n_mo, &
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coef_l, n_ao, &
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coef_j, n_ao, &
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(0.d0,0.d0), df_mo(:,:,mu,kjkl2), n_mo)
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(0.d0,0.d0), df_mo(:,:,mu,kjkl2), n_mo)
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enddo
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enddo
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enddo
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enddo
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@ -41,7 +41,7 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
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call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_complex_2',mo_integrals_map_2)
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call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_complex_2',mo_integrals_map_2)
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print*, 'MO integrals provided (periodic)'
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print*, 'MO integrals provided (periodic)'
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return
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return
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else if (read_df_mo_integrals) then
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else if (read_df_mo_integrals.or.read_df_ao_integrals) then
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PROVIDE df_mo_integrals_complex
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PROVIDE df_mo_integrals_complex
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call mo_map_fill_from_df
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call mo_map_fill_from_df
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return
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return
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@ -149,6 +149,7 @@ if 'ao_two_e_ints' in qph5.keys():
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if 'mo_two_e_ints' in qph5.keys():
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if 'mo_two_e_ints' in qph5.keys():
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df_num = qph5['ao_two_e_ints'].attrs['df_num']
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df_num = qph5['ao_two_e_ints'].attrs['df_num']
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ezfio.set_ao_two_e_ints_df_num(df_num)
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dfmo_re0=qph5['mo_two_e_ints/df_mo_integrals_real'][()].transpose((3,2,1,0))
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dfmo_re0=qph5['mo_two_e_ints/df_mo_integrals_real'][()].transpose((3,2,1,0))
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dfmo_im0=qph5['mo_two_e_ints/df_mo_integrals_imag'][()].transpose((3,2,1,0))
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dfmo_im0=qph5['mo_two_e_ints/df_mo_integrals_imag'][()].transpose((3,2,1,0))
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dfmo_cmplx0 = np.stack((dfmo_re0,dfmo_im0),axis=-1).tolist()
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dfmo_cmplx0 = np.stack((dfmo_re0,dfmo_im0),axis=-1).tolist()
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