61 lines
2.9 KiB
Fortran
61 lines
2.9 KiB
Fortran
BEGIN_PROVIDER [double precision, mo_dipole_x , (mo_tot_num,mo_tot_num)]
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&BEGIN_PROVIDER [double precision, mo_dipole_y , (mo_tot_num,mo_tot_num)]
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&BEGIN_PROVIDER [double precision, mo_dipole_z , (mo_tot_num,mo_tot_num)]
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BEGIN_DOC
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! array of the integrals of MO_i * x MO_j
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! array of the integrals of MO_i * y MO_j
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! array of the integrals of MO_i * z MO_j
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END_DOC
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implicit none
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call ao_to_mo( &
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ao_dipole_x, &
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size(ao_dipole_x,1), &
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mo_dipole_x, &
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size(mo_dipole_x,1) &
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)
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call ao_to_mo( &
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ao_dipole_y, &
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size(ao_dipole_y,1), &
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mo_dipole_y, &
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size(mo_dipole_y,1) &
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)
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call ao_to_mo( &
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ao_dipole_z, &
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size(ao_dipole_z,1), &
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mo_dipole_z, &
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size(mo_dipole_z,1) &
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)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mo_spread_x , (mo_tot_num,mo_tot_num)]
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&BEGIN_PROVIDER [double precision, mo_spread_y , (mo_tot_num,mo_tot_num)]
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&BEGIN_PROVIDER [double precision, mo_spread_z , (mo_tot_num,mo_tot_num)]
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BEGIN_DOC
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! array of the integrals of MO_i * x^2 MO_j
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! array of the integrals of MO_i * y^2 MO_j
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! array of the integrals of MO_i * z^2 MO_j
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END_DOC
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implicit none
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call ao_to_mo( &
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ao_spread_x, &
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size(ao_spread_x,1), &
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mo_spread_x, &
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size(mo_spread_x,1) &
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)
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call ao_to_mo( &
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ao_spread_y, &
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size(ao_spread_y,1), &
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mo_spread_y, &
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size(mo_spread_y,1) &
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)
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call ao_to_mo( &
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ao_spread_z, &
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size(ao_spread_z,1), &
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mo_spread_z, &
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size(mo_spread_z,1) &
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)
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END_PROVIDER
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