79 lines
3.7 KiB
Fortran
79 lines
3.7 KiB
Fortran
BEGIN_PROVIDER [double precision, mo_dipole_x , (mo_num,mo_num)]
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&BEGIN_PROVIDER [double precision, mo_dipole_y , (mo_num,mo_num)]
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&BEGIN_PROVIDER [double precision, mo_dipole_z , (mo_num,mo_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_num,mo_num)]
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&BEGIN_PROVIDER [double precision, mo_spread_y , (mo_num,mo_num)]
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&BEGIN_PROVIDER [double precision, mo_spread_z , (mo_num,mo_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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BEGIN_PROVIDER [double precision, mo_spread_centered_x, (mo_num, mo_num) ]
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&BEGIN_PROVIDER [double precision, mo_spread_centered_y, (mo_num, mo_num) ]
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&BEGIN_PROVIDER [double precision, mo_spread_centered_z, (mo_num, mo_num) ]
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BEGIN_DOC
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! array of the integrals of MO_i * (x^2 - <MO_i|x|MO_j>^2) MO_j = MO_i x^2 MO_j - (MO_i x MO_j)^2
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! array of the integrals of MO_i * (y^2 - <MO_i|y|MO_j>^2) MO_j = MO_i y^2 MO_j - (MO_i y MO_j)^2
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! array of the integrals of MO_i * (z^2 - <MO_i|z|MO_j>^2) MO_j = MO_i z^2 MO_j - (MO_i z MO_j)^2
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END_DOC
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implicit none
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integer :: i,j
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do i = 1, mo_num
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do j = 1, mo_num
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mo_spread_centered_x(j,i) = mo_spread_x(j,i) - mo_dipole_x(j,i)**2
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mo_spread_centered_y(j,i) = mo_spread_y(j,i) - mo_dipole_y(j,i)**2
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mo_spread_centered_z(j,i) = mo_spread_z(j,i) - mo_dipole_z(j,i)**2
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enddo
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enddo
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END_PROVIDER
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