2023-02-07 13:27:19 +01:00
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! ---
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BEGIN_PROVIDER [double precision, ao_one_e_integrals_tc_tot, (ao_num,ao_num)]
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implicit none
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integer :: i, j
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ao_one_e_integrals_tc_tot = ao_one_e_integrals
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provide j1b_type
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if( (j1b_type .eq. 1) .or. (j1b_type .eq. 2) ) then
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do i = 1, ao_num
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do j = 1, ao_num
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ao_one_e_integrals_tc_tot(j,i) += ( j1b_gauss_hermI (j,i) &
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+ j1b_gauss_hermII (j,i) &
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+ j1b_gauss_nonherm(j,i) )
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enddo
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enddo
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endif
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_one_e, (mo_num, mo_num)]
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BEGIN_DOC
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!
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! mo_bi_ortho_tc_one_e(k,i) = <MO^L_k | h_c | MO^R_i>
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!
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END_DOC
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implicit none
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call ao_to_mo_bi_ortho(ao_one_e_integrals_tc_tot, ao_num, mo_bi_ortho_tc_one_e, mo_num)
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_x , (mo_num,mo_num)]
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&BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_y , (mo_num,mo_num)]
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&BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_z , (mo_num,mo_num)]
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BEGIN_DOC
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2023-02-27 11:44:35 +01:00
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! array of the integrals of Left MO_i * x Right MO_j
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! array of the integrals of Left MO_i * y Right MO_j
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! array of the integrals of Left MO_i * z Right MO_j
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2023-02-07 13:27:19 +01:00
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END_DOC
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implicit none
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call ao_to_mo_bi_ortho( &
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ao_dipole_x, &
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size(ao_dipole_x,1), &
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mo_bi_orth_bipole_x, &
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size(mo_bi_orth_bipole_x,1) &
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)
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call ao_to_mo_bi_ortho( &
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ao_dipole_y, &
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size(ao_dipole_y,1), &
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mo_bi_orth_bipole_y, &
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size(mo_bi_orth_bipole_y,1) &
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)
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call ao_to_mo_bi_ortho( &
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ao_dipole_z, &
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size(ao_dipole_z,1), &
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mo_bi_orth_bipole_z, &
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size(mo_bi_orth_bipole_z,1) &
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)
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END_PROVIDER
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